# cif

formula: Pb2 Te2 Pd3
compound: Synthetic
formula_title: <missing>
a: 8.599
b: 5.9381
c: 6.3173
alpha: 90
beta: 90
gamma: 90
cell_volume: 322.572
crystal_density: 10.181
atoms_sites: ["Pb1", "Pb2", "Te", "Pd1", "Pd2"]
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pub_title:
 Pasavaite, Pd3Pb2Te2, a new platinum-group mineral species from
 the Noril'sk-Talnakh Ni-Cu Camp, Russia

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formula: Pb3 Al S (O11 H7)
compound: Mt. Lepkhe-Nelm, Lovozero alkaline massif, Kola Peninsula, Russia
pub_title: The crystal structure of krivovichevite, Pb3[Al(OH)6](SO4)(OH)
formula_title: <missing>
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b: 7.742
c: 32.082
alpha: 90
beta: 90
gamma: 120
cell_volume: 1665.323
crystal_density: 5.167
atoms_sites: ["Pb", "Al", "S", "O-H1", "O-H2", "O-H3", "O4", "O5"]
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formula: Sn Cl6 N2 H8
compound: La Fossa crater, Vulcano, Aeolian Islands, Italy
formula_title: <missing>
a: 10.064
b: 10.064
c: 10.064
alpha: 90
beta: 90
gamma: 90
cell_volume: 1019.323
crystal_density: 2.395
atoms_sites: ["Sn", "Cl", "N", "H"]
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atoms_y: AAAAAHi6DgBAQg8A4LwSAA==
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atoms_aniso_u13: AAAAAAAAAAAAAAAA
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pub_title:
 Panichiite, natural ammonium hexachlorostannate(IV), (NH4)2SnCl6,
 from La Fossa crater, Vulcano, Aeolian Islands, Italy

qdat:
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formula: Ca Ti O3
compound: <missing>
formula_title: <missing>
a: 5.38095
b: 5.43710
c: 7.64208
alpha: 90
beta: 90
gamma: 90
cell_volume: 223.583
crystal_density: 4.039
atoms_sites: ["Ca", "Ti", "O1", "O2"]
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pub_title:
 Parameterization of the crystal structures of centerosymmetric
 zone-boundary-tilted perovskites: An analysis in terms of symmetry-adapted
 basis-vectors of the cubic aristotype phase

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formula: Ca C O3
compound: Italy
pub_title: The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3: Linear structural trends Note: SXTL
formula_title: <missing>
a: 4.96062
b: 7.97006
c: 5.74181
alpha: 90
beta: 90
gamma: 90
cell_volume: 227.011
crystal_density: 2.928
atoms_sites: ["Ca", "C", "O1", "O2"]
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formula: Ca C O3
compound: Italy
formula_title: <missing>
a: 4.96062
b: 7.97006
c: 5.74181
alpha: 90
beta: 90
gamma: 90
cell_volume: 227.011
crystal_density: 2.928
atoms_sites: ["Ca", "C", "O1", "O2"]
atoms_x: QEIPAEBCDwBAQg8A4P0cAA==
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pub_title:
 The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3:
 Linear structural trends
 Note: HRPXRD

qdat:
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formula: Ca C O3
compound: Spain
formula_title: <missing>
a: 4.96174
b: 7.96918
c: 5.74265
alpha: 90
beta: 90
gamma: 90
cell_volume: 227.070
crystal_density: 2.928
atoms_sites: ["Ca", "C", "O1", "O2"]
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pub_title:
 The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3:
 Linear structural trends
 Note: HRPXRD

qdat:
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formula: Sr C O3
compound: Synthetic
pub_title: The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3: Linear structural trends
formula_title: <missing>
a: 5.107499
b: 8.413820
c: 6.026924
alpha: 90
beta: 90
gamma: 90
cell_volume: 258.999
crystal_density: 3.786
atoms_sites: ["Sr", "C", "O1", "O2"]
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formula: Pb C O3
compound: Synthetic
pub_title: The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3: Linear structural trends
formula_title: <missing>
a: 5.18324
b: 8.49920
c: 6.14746
alpha: 90
beta: 90
gamma: 90
cell_volume: 270.816
crystal_density: 6.554
atoms_sites: ["Pb", "C", "O1", "O2"]
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formula: Ba C O3
compound: Synthetic
formula_title: <missing>
a: 5.31459
b: 8.90428
c: 6.43409
alpha: 90
beta: 90
gamma: 90
cell_volume: 304.478
crystal_density: 4.305
atoms_sites: ["Ba", "C", "O1", "O2"]
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pub_title:
 The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3:
 Linear structural trends
 Note: HRPXRD

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formula: Ba C O3
compound: Synthetic
formula_title: <missing>
a: 5.31640
b: 8.9056
c: 6.43383
alpha: 90
beta: 90
gamma: 90
cell_volume: 304.614
crystal_density: 4.303
atoms_sites: ["Ba", "C", "O1", "O2"]
atoms_x: QEIPAEBCDwBAQg8AQA0cAA==
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pub_title:
 The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3:
 Linear structural trends
 Note: Neutron

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formula: Fe Ti Si2
compound: Luobusha, Tibet, China
pub_title: Zangboite, TiFeSi2, a new mineral species from Luobusha, Tibet, China, and its crystal structure
formula_title: <missing>
a: 8.6053
b: 9.5211
c: 7.6436
alpha: 90
beta: 90
gamma: 90
cell_volume: 626.255
crystal_density: 5.088
atoms_sites: ["Fe1", "Fe2", "Ti1", "Ti2", "Si1", "Si2", "Si3", "Si4", "Si5"]
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formula: Pb Bi2 S4
compound: Angela mine, Los Manantiales district, Chubut province, Argentina
pub_title: The crystal structure of angelaite, Cu2AgPbBiS4
formula_title: <missing>
a: 11.742
b: 4.0814
c: 14.522
alpha: 90
beta: 90
gamma: 90
cell_volume: 695.949
crystal_density: 7.191
atoms_sites: ["Pb", "Bi1", "Bi2", "S1", "S2", "S3", "S4"]
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atoms_y: QEIPAEBCDwBAQg8AQEIPAEBCDwBAQg8AQEIPAA==
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atoms_occupancy: 0
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formula: Cs.553 K.332 Al4 B10.8 Be4.84 O28
compound: Ministerskaya Yama Pit, Sarapulka pegmatite field, Russia
formula_title: <missing>
a: 7.3149
b: 7.3149
c: 7.3149
alpha: 90
beta: 90
gamma: 90
cell_volume: 391.404
crystal_density: 3.406
atoms_sites: ["Cs", "K", "Al", "B", "Be*", "Be", "O1", "O2", "O3"]
atoms_x: gIQeAIATHADgdzQAgIQeAICEHgBwvQ4AkDsHADCXJABARRYA
atoms_y: gIQeAIATHADgdzQAoKotAKCqLQCQSy4AcM01ABizNADAwyYA
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atoms_aniso_u23: 0
pub_title:
 Londonite from the Urals, and new aspects of the crystal chemistry
 of the rhodozite-londonite series,
 Note: sample FMM-32135

qdat:
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formula: Si O2
compound: <missing>
pub_title: An X-ray study of the temperature dependence of the quartz structure Sample: at T = 298 K
formula_title: <missing>
a: 4.9137
b: 4.9137
c: 5.4047
alpha: 90
beta: 90
gamma: 120
cell_volume: 113.011
crystal_density: 2.649
atoms_sites: ["Si", "O"]
atoms_x: EKscANA5GQA=
atoms_y: AAAAAABPEAA=
atoms_z: AAAAAEBABwA=
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: ["Si", "O"]
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formula: P Al O4
compound: <missing>
formula_title: <missing>
a: 9.0437
b: 9.0437
c: 9.0437
alpha: 90
beta: 90
gamma: 90
cell_volume: 739.671
crystal_density: 1.643
atoms_sites: ["P", "Al", "O"]
atoms_x: QEIPAEBCDwBwzP//
atoms_y: gIQeAAAAAAAgDSgA
atoms_z: AAAAAICEHgAgyCYA
atoms_occupancy: 0
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pub_title:
 Crystal structure of MAPO-20 sodalite: theoretical analysis
 of three-color ordering of Mg, Al and P in a sodalite unit
 Sample: X-ray refinement

qdat:
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formula: Ca.95 Mn6.05 Si O12
compound: <missing>
formula_title: <missing>
a: 9.468
b: 9.468
c: 18.862
alpha: 90
beta: 90
gamma: 90
cell_volume: 1690.847
crystal_density: 4.640
atoms_sites: ["CaM1", "MnM1", "MnM2", "MnM3", "MnM4", "Si", "O1", "O2", "O3"]
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pub_title:
 Refinement of the crystal structure of neltnerite,
 a member of the bixbyite-braunite group of minerals

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formula_title: <missing>
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pub_title:
 The crystal-chemistry of high-aluminium titanites
 Sample: D167
 Note: y-coord of Ca altered to reproduce published bond lengths

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pub_title: The crystal-chemistry of high-aluminium titanites Sample: TK22
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compound: Sierra de los Filabres, Spain
pub_title: The crystal-chemistry of high-aluminium titanites Sample: HEL697
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compound: <missing>
pub_title: Crystal structure of SrMn2(Si2O7)(OH)2.H2O, a new mineral of the lawsonite type
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formula: (Fe2 Zn) O4
compound: <missing>
formula_title: <missing>
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b: 8.4421
c: 8.4421
alpha: 90
beta: 90
gamma: 90
cell_volume: 601.660
crystal_density: 5.323
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pub_title:
 Temperature dependence of the cation distribution in zinc ferrite
 (ZnFe2O4) from powder XRD structural refinements
 Sample: at T = 500 C

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formula: Si O2
compound: <missing>
pub_title: Crystal structure of moganite: a new structure type of silica
formula_title: <missing>
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formula: Ca3 Fe2 Si3 O12
compound: <missing>
formula_title: <missing>
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c: 12.051
alpha: 90
beta: 90
gamma: 90
cell_volume: 1750.126
crystal_density: 3.857
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pub_title:
 Andradite crystal chemistry, dynamic X-site disorder
 and structural strain in silicate garnets
 Sample: T = 100K

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compound: <missing>
formula_title: <missing>
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c: 11.476
alpha: 90
beta: 90
gamma: 90
cell_volume: 1511.373
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pub_title:
 Andradite crystal chemistry, dynamic X-site disorder
 and structural strain in silicate garnets
 Sample: T = 500K

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formula: Ca3 Al3.5 O12 H7.5
compound: <missing>
formula_title: <missing>
a: 12.374
b: 12.374
c: 12.374
alpha: 90
beta: 90
gamma: 90
cell_volume: 1894.656
crystal_density: 2.904
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pub_title:
 Oriented decomposition and reconstruction of hydrogarnet, Ca3.Al2.(OH)12
 Sample: specimen C12A7H15, intermediate phase resulting from the
 decomposition of hydrogarnet. Ca12Al14O33(H2O)15

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compound: <missing>
formula_title: <missing>
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b: 12.458
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beta: 90
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pub_title:
 Oriented decomposition and reconstruction of hydrogarnet, Ca3.Al2.(OH)12
 Sample: specimen C12A5.7H20, dehydration product of hydrogarnet after 3 weeks.

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formula: Al F3 O3 H6
compound: Cetine mine, Tuscany, Italy
formula_title: <missing>
a: 7.715
b: 7.715
c: 3.648
alpha: 90
beta: 90
gamma: 90
cell_volume: 217.133
crystal_density: 2.111
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pub_title:
 Rosenbergite, AlF[F0.5(H2O)0.5}4.H2O, a new mineral from the
 Cetine mine (Tuscany, Italy): description and crystal structure

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formula: (Fe Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.1517
b: 8.1517
c: 8.1517
alpha: 90
beta: 90
gamma: 90
cell_volume: 541.682
crystal_density: 4.262
atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 Crystal chemistry of synthetic hercynite (FeAl2O4)
 from XRD structural refinements and Mossbauer spectroscopy
 Sample: T = 700 C, Sample HCl/1

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compound: <missing>
formula_title: <missing>
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b: 8.863
c: 5.267
alpha: 90
beta: 106.27
gamma: 90
cell_volume: 434.989
crystal_density: 2.992
atoms_sites: ["CaM2", "MgM2", "MgM1", "AlM1", "AlT", "SiT", "O1", "O2", "O3"]
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pub_title:
 Effect of Al on enstatite solubility in CMAS clinopyroxenes:
 2 - Crystal chemical considerations
 Sample: Di75En10CaTs15

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formula_title: <missing>
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beta: 106.18
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pub_title:
 Effect of Al on enstatite solubility in CMAS clinopyroxenes:
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 Sample: Di70CaTs30

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pub_title: Dorallcharite, Tl0.8K0.2Fe3(SO4)2(OH)6, a new member of the jarosite-alunite family
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formula: Al1.05 Mg.92 Fe.015 B O4
compound: <missing>
pub_title: The structural redetermination and crystal chemistry of sinhalite, MgAlBO4
formula_title: <missing>
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formula: (Co Al2) O4
compound: <missing>
pub_title: Temperature dependence of the cation distribution in CoAl2O4 spinel Quenched from T = 700 C
formula_title: CoAl2O4
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formula: Na Sb O3
compound: Cetine mine, Tuscany, Italy
formula_title: <missing>
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b: 5.301
c: 15.932
alpha: 90
beta: 90
gamma: 120
cell_volume: 387.719
crystal_density: 4.953
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pub_title:
 Brizzite, NaSbO3, a new mineral from the Cetine mine (Tuscany, Italy):
 description and crystal structure

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formula: Ti Fe2 O4
compound: <missing>
pub_title: An X-ray powder diffraction study of synthetic (Fe,Mn)2TiO4 spinel Sample: D-16
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formula: Ti (Fe1.804 Mn.196) O4
compound: <missing>
pub_title: An X-ray powder diffraction study of synthetic (Fe,Mn)2TiO4 spinel Sample: D-17
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formula: Ti (Fe.6 Mn1.4) O4
compound: <missing>
pub_title: An X-ray powder diffraction study of synthetic (Fe,Mn)2TiO4 spinel Sample: D-10
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formula: Ti (Fe.378 Mn1.622) O4
compound: <missing>
pub_title: An X-ray powder diffraction study of synthetic (Fe,Mn)2TiO4 spinel Sample: D-11
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formula: Ti (Fe.174 Mn1.826) O4
compound: <missing>
pub_title: An X-ray powder diffraction study of synthetic (Fe,Mn)2TiO4 spinel Sample: D-15
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formula: Ti Mn2 O4
compound: <missing>
pub_title: An X-ray powder diffraction study of synthetic (Fe,Mn)2TiO4 spinel Sample: D-09
formula_title: <missing>
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formula: Ba.09 Mg2 Si10.8 Al4.2 O30
compound: <missing>
formula_title: <missing>
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b: 10.058
c: 14.336
alpha: 90
beta: 90
gamma: 120
cell_volume: 1255.977
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pub_title:
 Crystal structure refinement of synthetic osumilite-type
 phases: BaMg2Al6Si9O30, SrMg2Al6Si9O30 and Mg2Al4Si11O30
 Sample: MAS, Mg2Al4Si11O30

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compound: <missing>
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pub_title:
 Crystal structure refinement of synthetic osumilite-type
 phases: BaMg2Al6Si9O30, SrMg2Al6Si9O30 and Mg2Al4Si11O30
 Sample: CBa, BaMg2Al6Si9O30

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formula: Sr.91 Mg2 Si9.18 Al5.82 O30
compound: <missing>
formula_title: <missing>
a: 10.1273
b: 10.1273
c: 14.2274
alpha: 90
beta: 90
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pub_title:
 Crystal structure refinement of synthetic osumilite-type
 phases: BaMg2Al6Si9O30, SrMg2Al6Si9O30 and Mg2Al4Si11O30
 Sample: CSr, SrMg2Al6Si9O30

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formula: Te3 (Fe1.1 Zn.82 Mn.08) Mg.45 O13.08 H8.16
compound: Moctezuma Mine, Moctezuma, Sonora, Mexico
formula_title: <missing>
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b: 9.404
c: 7.636
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beta: 90
gamma: 120
cell_volume: 584.819
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pub_title:
 Crystal chemistry of the microporous tellurite minerals
 zemannite and kinichilite, Mg0.5[MeFe(TeO3)3].4.5H2O, (Me=Zn;Mn)
 Note: sample moc6

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formula: Te3 (Fe.98 Zn.84 Mn.18) Mg.51 O13.5 H9
compound: Bambolla Mine, Moctezuma, Sonora, Mexico
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pub_title:
 Crystal chemistry of the microporous tellurite minerals
 zemannite and kinichilite, Mg0.5[MeFe(TeO3)3].4.5H2O, (Me=Zn;Mn)
 Note: sample bam6

qdat:
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formula: Te3 (Fe.98 Zn.54 Mn.48) Mg.51 O13.5 H9
compound: Kawazu Mine, Rendaiji, Shimoda City, Shizuoka Prefecture, Japan
formula_title: <missing>
a: 9.451
b: 9.451
c: 7.687
alpha: 90
beta: 90
gamma: 120
cell_volume: 594.625
crystal_density: 4.114
atoms_sites: ["Te", "Fe", "Zn", "Mn", "Mg", "O1", "O2", "Wat3", "Wat4"]
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atoms_aniso_label: ["Te", "Fe", "Zn", "Mn", "Mg", "O1", "O2", "Wat3", "Wat4"]
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pub_title:
 Crystal chemistry of the microporous tellurite minerals
 zemannite and kinichilite, Mg0.5[MeFe(TeO3)3].4.5H2O, (Me=Zn;Mn)
 Note: sample kaw4

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formula: (Cu.7 Zn.3) W O4
compound: <missing>
formula_title: <missing>
a: 4.699
b: 5.817
c: 4.887
alpha: 91.33
beta: 92.08
gamma: 83.90
cell_volume: 132.713
crystal_density: 7.806
atoms_sites: ["CuM", "ZnM", "W", "O1", "O2", "O3", "O4"]
atoms_x: oIceAKCHHgBQ9QAAQEIPAODgDACg+ywAYMovAA==
atoms_y: YNsoAGDbKADgugoAIE0VAMCWNQBAEhcAgGs3AA==
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atoms_aniso_u33: 0
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pub_title:
 Rietveld study of the structural phase transition in the
 sanmartinite (ZnWO4)- cuproscheelite (CuWO4) solid solution
 Sample: Cu.7Zn.3WO4

qdat:
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formula: (Cu.45 Zn.55) W O4
compound: <missing>
formula_title: <missing>
a: 4.689
b: 5.77
c: 4.899
alpha: 90.84
beta: 91.52
gamma: 85.87
cell_volume: 132.144
crystal_density: 7.852
atoms_sites: ["CuM", "ZnM", "W", "O1", "O2", "O3", "O4"]
atoms_x: sMceALDHHgCgjAAAoDIPAODmCwAgOi0AANovAA==
atoms_y: AJopAACaKQDw4QoA4LAUAAC2NQDgpBYAIIE2AA==
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atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Rietveld study of the structural phase transition in the
 sanmartinite (ZnWO4)- cuproscheelite (CuWO4) solid solution
 Sample: x=0.55

qdat:
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formula: (Cu.15 Zn.85) W O4
compound: <missing>
formula_title: <missing>
a: 4.687
b: 5.726
c: 4.920
alpha: 90
beta: 90.85
gamma: 90
cell_volume: 132.027
crystal_density: 7.872
atoms_sites: ["CuM", "ZnM", "W", "O1", "O2"]
atoms_x: gIQeAICEHgAAAAAAwA8NAKCvDwA=
atoms_y: oNspAKDbKQBQHQsAwLYGAHAQFgA=
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atoms_aniso_u33: 0
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atoms_aniso_u13: 0
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pub_title:
 Rietveld study of the structural phase transition in the
 sanmartinite (ZnWO4)- cuproscheelite (CuWO4) solid solution
 Sample: x=0.85

qdat:
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formula: Ca3 (Fe1.54 Mn.2 Al.26) Si1.65 O12 H5.4
compound: Wessels mine, Kalahari manganese field, South Africa
formula_title: <missing>
a: 12.340
b: 12.340
c: 12.340
alpha: 90
beta: 90
gamma: 90
cell_volume: 1879.081
crystal_density: 3.309
atoms_sites: ["Ca", "FeY", "MnY", "AlY", "SiZ", "O", "O-H"]
atoms_x: AAAAAAAAAAAAAAAAAAAAAGDjFgAgVRwAIFUcAA==
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atoms_u_iso: 0
atoms_aniso_label: ["Ca", "FeY", "MnY", "AlY", "SiZ", "O", "O-H"]
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atoms_aniso_u22: UA4BAOD2AADg9gAA4PYAANDPAADAVwEAwFcBAA==
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atoms_aniso_u23: AAAAANDV///Q1f//0NX//wAAAAAQWQAAEFkAAA==
pub_title:
 Structure refinement of hydrous andradite,
 Ca3Fe1.54Mn0.02Al0.26(SiO4)1.65(O4H4)1.35, from the Wessels mine,
 Kalahari manganese field, South Africa
 Note: reported coordinates of Ca and Y-site made no sense, they have been changed

qdat:
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formula: Ni5 As2 O12 H4
compound: <missing>
pub_title: Crystal structure of Ni5(AsO4)2(OH)4 and its comparison to other M5(XO4)2(OH)4 compounds
formula_title: <missing>
a: 9.291
b: 9.008
c: 5.149
alpha: 90
beta: 98.70
gamma: 90
cell_volume: 425.979
crystal_density: 4.984
atoms_sites: ["Ni1", "Ni2", "Ni3", "As", "O1", "O2", "O3", "O-H4"]
atoms_x: gIQeAICEHgAAAAAA4PApAKCFFgAAUjUAkHsmANAmGAA=
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formula: Si O2
compound: Synthetic
formula_title: <missing>
a: 5.007
b: 8.6004
c: 8.2169
alpha: 90
beta: 91.512
gamma: 90
cell_volume: 353.715
crystal_density: 2.257
atoms_sites: ["Si1", "Si2", "O1", "O2", "O3", "O4"]
atoms_x: wKkEANC3BADQmxEAAMoIAECaEQAgjyMA
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atoms_occupancy: 0
atoms_u_iso: gCwDAIAsAwCArwIAIDAFAEBsCACAeQsA
atoms_aniso_label: ["Si1", "Si2", "O1", "O2", "O3", "O4"]
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atoms_aniso_u23: wF0AAAB9AAAg0f//oIwAAAB9AABAJf//
pub_title:
 29Si MAS NMR spectrum and superstructure of modulated tridymite L3-To(MX-1)
 Sample: average crystal structure

qdat:
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formula: Ca Mg.7 Al.6 Si1.7 O6
compound: <missing>
formula_title: <missing>
a: 9.680
b: 8.828
c: 5.268
alpha: 90
beta: 106.16
gamma: 90
cell_volume: 432.390
crystal_density: 3.334
atoms_sites: ["CaM2", "MgM1", "AlM1", "AlT", "SiT", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAAAAAA8IURAPCFEQDw4AYAQBgWAECCFQA=
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atoms_aniso_label: ["CaM2", "MgM1", "AlM1", "AlT", "SiT", "O1", "O2", "O3"]
atoms_aniso_u11: gLsAAPBVAADwVQAAEEAAABBAAACAPgAAMMAAAHBiAAA=
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pub_title:
 High-temperature crystal chemistry of C2/c clinopyroxenes along
 the join CaMgSi2O6-CaAl2SiO6
 Sample: Di70CaTs30 at 25 C

qdat:
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formula: Ca Mg.5 Al Si1.5 O6
compound: <missing>
formula_title: <missing>
a: 9.697
b: 8.850
c: 5.306
alpha: 90
beta: 106.39
gamma: 90
cell_volume: 436.849
crystal_density: 3.305
atoms_sites: ["CaM2", "MgM1", "AlM1", "AlT", "SiT", "O1", "O2", "O3"]
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atoms_aniso_label: ["CaM2", "MgM1", "AlM1", "AlT", "SiT", "O1", "O2", "O3"]
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atoms_aniso_u23: AAAAAAAAAAAAAAAAwOD//8Dg//9wFwAAQLv//4B2//8=
pub_title:
 High-temperature crystal chemistry of C2/c clinopyroxenes along
 the join CaMgSi2O6-CaAl2SiO6
 Sample: Di50CaTs50 at 700 C
 Note: coordinates for O3 were altered by the author May, 2003

qdat:
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formula: Pb3 Ge3 O10 H2
compound: <missing>
pub_title: Crystal structure of Pb6[Ge6O18]2H2O, a lead cyclo-germanate similar to the mineral dioptase
formula_title: Pb6[Ge6O18].2H20
a: 15.6476
b: 15.6476
c: 7.3119
alpha: 90
beta: 90
gamma: 120
cell_volume: 1550.445
crystal_density: 6.435
atoms_sites: ["Pb", "Ge", "O1", "O2", "O3", "Wat"]
atoms_x: 8CMZAHAKFwBgBxEAYHIUACCsGgAAAAAA
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formula: Pb Sb2 O6
compound: Cetine mine, Siena, Italy
pub_title: Rosiaite, PbSb2O6, a new mineral from the Cetine mine, Siena, Italy
formula_title: <missing>
a: 5.295
b: 5.295
c: 5.372
alpha: 90
beta: 90
gamma: 120
cell_volume: 130.436
crystal_density: 6.960
atoms_sites: ["Pb", "Sb", "O"]
atoms_x: AAAAAFVYFACgAhcA
atoms_y: AAAAAKuwKAAAAAAA
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atoms_occupancy: 0
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formula: Ca4 Mn3 B3 C O15
compound: <missing>
formula_title: <missing>
a: 10.589
b: 10.589
c: 5.891
alpha: 90
beta: 90
gamma: 120
cell_volume: 572.044
crystal_density: 3.539
atoms_sites: ["Ca1", "Ca2", "Mn", "B", "C", "O1", "O2", "O3", "O4"]
atoms_x: VVgUAKgJCAAAAAAAsEwNAAAAAADgpgUAkFcTAGB+EgBgQgMA
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atoms_u_iso: gHAAAJB+AADgRwAA4GAAAICJAAAQWQAAkJcAALCBAACQyQAA
atoms_aniso_label: ["Ca1", "Ca2", "Mn", "B", "C", "O1", "O2", "O3", "O4"]
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atoms_aniso_u12: wCsAACA1AAAAGQAAMCoAAOBHAADARAAAoCgAAIBXAACQsAAA
atoms_aniso_u13: AAAAAAAAAADQ8///AAAAAAAAAAAAAAAAAAAAACADAABgIgAA
atoms_aniso_u23: AAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAJABAABw/v//
pub_title:
 Structure refinement of (001) disordered gaudefroyite Ca4Mn3[(BO3)3(CO3)O3]:
 Jahn-Teller-distortion in edge-sharing chains of MnO6 octahedra

qdat:
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formula: Mn1.193 Cr1.807 O4
compound: <missing>
formula_title: <missing>
a: 8.4466
b: 8.4466
c: 8.4466
alpha: 90
beta: 90
gamma: 90
cell_volume: 602.623
crystal_density: 4.927
atoms_sites: ["MnT", "MnM", "CrM", "O"]
atoms_x: IKEHAICEHgCAhB4AMB8QAA==
atoms_y: IKEHAICEHgCAhB4AMB8QAA==
atoms_z: IKEHAICEHgCAhB4AMB8QAA==
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal chemistry and cation distribution in some
 Mn-rich natural and synthetic spinels
 Sample: SPN255

qdat:
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formula: Mg.736 Mn.284 Fe1.911 Zn.017 Al.049 O4
compound: <missing>
formula_title: <missing>
a: 8.4075
b: 8.4075
c: 8.4075
alpha: 90
beta: 90
gamma: 90
cell_volume: 594.293
crystal_density: 4.620
atoms_sites: ["MgT", "MnT", "FeT", "ZnT", "MgM", "AlM", "FeM", "MnM", "O"]
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pub_title:
 Crystal chemistry and cation distribution in some
 Mn-rich natural and synthetic spinels
 Sample: JBS1

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formula: (Mg.142 Al1.773 Mn.815 Fe.27) O4
compound: <missing>
formula_title: <missing>
a: 8.2226
b: 8.2226
c: 8.2226
alpha: 90
beta: 90
gamma: 90
cell_volume: 555.939
crystal_density: 4.185
atoms_sites: ["MgT", "AlT", "MnT", "FeT", "MgM", "AlM", "FeM", "MnM", "O"]
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pub_title:
 Crystal chemistry and cation distribution in some
 Mn-rich natural and synthetic spinels
 Sample: SPN258

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formula: (Fe Mn) Si O4
compound: <missing>
formula_title: FeMnSiO4
a: 4.86145
b: 10.5839
c: 6.16980
alpha: 90
beta: 90
gamma: 90
cell_volume: 317.455
crystal_density: 4.245
atoms_sites: ["FeM1", "MnM1", "MnM2", "FeM2", "Si", "O1", "O2", "O3"]
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pub_title:
 High-temperature order-disorder in (Fe0.5Mn0.5)2SiO4 and (Mg0.5Mn0.5)2SiO4
 olivines: an in situ neutron diffraction study
 Sample: T = 20 C

qdat:
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formula: (Mg Mn) Si O4
compound: <missing>
formula_title: MgMnSiO4
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beta: 90
gamma: 90
cell_volume: 309.761
crystal_density: 3.674
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pub_title:
 High-temperature order-disorder in (Fe0.5Mn0.5)2SiO4 and (Mg0.5Mn0.5)2SiO4
 olivines: an in situ neutron diffraction study
 Sample: T = 20 C

qdat:
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formula: Zn4 Si2 O9 H2
compound: <missing>
formula_title: <missing>
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c: 5.081
alpha: 90
beta: 90
gamma: 90
cell_volume: 450.635
crystal_density: 3.418
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pub_title:
 Proton disorder in dehydrated hemimorphite - IR spectroscopy
 and X-ray structure refinement at low and ambient temperatures
 T = 110 K

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formula: Zn4 Si2 O9 H2
compound: <missing>
formula_title: <missing>
a: 8.191
b: 10.824
c: 5.088
alpha: 90
beta: 90
gamma: 90
cell_volume: 451.099
crystal_density: 3.414
atoms_sites: ["Zn", "Si", "O1", "O2", "O3", "O4", "H3", "H3*"]
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pub_title:
 Proton disorder in dehydrated hemimorphite - IR spectroscopy
 and X-ray structure refinement at low and ambient temperatures
 T = 293 K

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formula: Mg1.123 Mn.807 Ca.07 Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.796
b: 8.880
c: 5.315
alpha: 90
beta: 109.26
gamma: 90
cell_volume: 436.467
crystal_density: 3.448
atoms_sites: ["MgM1", "MnM1", "CaM2", "MnM2", "MgM2", "Si", "O1", "O2", "O3"]
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pub_title:
 The temperature-dependent P2_1/c - C2/c phase transition in the
 clinopyroxene kanoite MnMg[Si2O6]: a single-crystal X-ray and optical study
 T = 270 C

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formula: Ca Fe.77 Mg.22 Si O4
compound: <missing>
pub_title: Crystal chemistry of meteoritic kirschsteinite Sample: KIR1
formula_title: <missing>
a: 4.877
b: 11.166
c: 6.448
alpha: 90
beta: 90
gamma: 90
cell_volume: 351.136
crystal_density: 3.415
atoms_sites: ["CaM2", "FeM1", "MgM1", "Si", "O1", "O2", "O3"]
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formula: Ca (Fe.69 Mg.31) Si O4
compound: <missing>
formula_title: <missing>
a: 4.875
b: 11.164
c: 6.447
alpha: 90
beta: 90
gamma: 90
cell_volume: 350.875
crystal_density: 3.374
atoms_sites: ["CaM2", "FeM1", "MgM1", "Si", "O1", "O2", "O3"]
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pub_title:
 Crystal chemistry of meteoritic kirschsteinite
 Sample: KIR2
 Note: U(1,1) of O1 altered to reproduce Uiso

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formula: Al2 Ge O6 H2
compound: <missing>
formula_title: <missing>
a: 4.804
b: 9.107
c: 8.551
alpha: 90
beta: 90
gamma: 90
cell_volume: 374.107
crystal_density: 3.987
atoms_sites: ["Al", "Ge", "O1", "O2", "O3", "O-H"]
atoms_x: ME76/0C7GABgVu//MK4DAOD5DABQ6yMA
atoms_y: IB4IAOBG/P/A1AEAYBMPAIDB//8AIw8A
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pub_title:
 Ge-analogues of aluminium silicates: High-pressure synthesis
 and properties of orthorhombic Al2GeO4(OH)2
 Note: Space group setting altered to match standard

qdat:
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formula: Na8 Al6 Si6 C O27
compound: <missing>
pub_title: Crystal structure of a carbonate-nosean Na8[AlSiO4]6CO3
formula_title: <missing>
a: 9.001
b: 9.001
c: 9.001
alpha: 90
beta: 90
gamma: 90
cell_volume: 729.243
crystal_density: 2.182
atoms_sites: ["Na1", "Na2", "Al", "Si", "C", "O1", "O2", "O3", "O4"]
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formula: Ca (Fe.994 Zn1.006) As2 (O10 H2)
compound: Tsumeb mine, Namibia
formula_title: <missing>
a: 9.010
b: 6.246
c: 7.391
alpha: 90
beta: 115.52
gamma: 90
cell_volume: 375.358
crystal_density: 4.187
atoms_sites: ["CaMe1", "FeMe2", "ZnMe2", "AsX", "O-H1", "O2", "O3", "O4"]
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
 tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite

qdat:
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formula: Pb Cu2 (As1.234 S.766) (O10 H2)
compound: Tsumeb mine, Namibia
formula_title: <missing>
a: 9.077
b: 6.300
c: 7.661
alpha: 90
beta: 116.99
gamma: 90
cell_volume: 390.380
crystal_density: 5.218
atoms_sites: ["PbMe1", "CuMe2", "AsX", "SX", "O-H1", "O2", "O3", "O4"]
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
 tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite

qdat:
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formula: Pb Fe2 V2 (O10 H2)
compound: Mounana, Gaboon
formula_title: <missing>
a: 9.294
b: 6.166
c: 7.713
alpha: 90
beta: 115.57
gamma: 90
cell_volume: 398.717
crystal_density: 4.854
atoms_sites: ["PbMe1", "FeMe2", "VX", "O-H1", "O2", "O3", "O4"]
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
 tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite

qdat:
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formula: Ca Mg Si2 O6
compound: <missing>
formula_title: <missing>
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b: 8.9246
c: 5.2505
alpha: 90
beta: 105.882
gamma: 90
cell_volume: 439.355
crystal_density: 3.274
atoms_sites: ["CaM2", "MgM1", "SiT", "O1", "O2", "O3"]
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pub_title:
 Mossbauer spectroscopy and Rietveld refinement on synthetic
 ferri-Tschermak's molecule CaFe3+(Fe3+Si)O6 substituted diopside
 Sample: Di#S2

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compound: <missing>
formula_title: <missing>
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beta: 105.936
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pub_title:
 Mossbauer spectroscopy and Rietveld refinement on synthetic
 ferri-Tschermak's molecule CaFe3+(Fe3+Si)O6 substituted diopside
 Sample: fts6/#2

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formula: Sb O2
compound: Cetine mine, Siena, Italy
formula_title: <missing>
a: 12.061
b: 4.836
c: 5.383
alpha: 90
beta: 104.60
gamma: 90
cell_volume: 303.836
crystal_density: 6.722
atoms_sites: ["Sb1", "Sb2", "O1", "O2"]
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pub_title:
 Clinocervantite, B-Sb2O4, the natural monoclinic polymorph
 of cervantite from the Cetine mine, Siena, Italy
 Note: z-coordinate to O2 altered by communications with R Basso, April, 2003

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formula: Si2 O8 Na H6
compound: <missing>
formula_title: <missing>
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pub_title:
 Structure solution from powder data of the hydrous layer
 silicate kanemite, a precursor of the industrial ion exchanger SKS-6

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formula: Zn.602 Mn.426 Mg.035 Al.028 Fe1.91 O4
compound: <missing>
pub_title: Cation distribution in natural Zn-spinels: franklinite Sample: FRK8
formula_title: <missing>
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formula: Ca Al Si F O4
compound: <missing>
pub_title: Crystal structural changes in titanite along the join TiO-AlF Sample: AlF100
formula_title: <missing>
a: 6.9157
b: 8.5076
c: 6.4391
alpha: 90
beta: 114.683
gamma: 90
cell_volume: 344.236
crystal_density: 3.437
atoms_sites: ["Ca", "Aloct", "Si", "F1", "O2", "O3"]
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formula: (Na.06 Ca.94) Fe Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.8475
b: 9.0277
c: 5.2495
alpha: 90
beta: 104.805
gamma: 90
cell_volume: 451.189
crystal_density: 3.637
atoms_sites: ["NaM2", "CaM2", "FeM1", "SiT", "O1", "O2", "O3"]
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Synthesis and structural properties of clinopyroxenes of the
 hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
 Sample: hd/6

qdat:
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formula: (Na.1 Ca.9) Fe Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.8472
b: 9.0288
c: 5.2466
alpha: 90
beta: 104.789
gamma: 90
cell_volume: 451.014
crystal_density: 3.629
atoms_sites: ["NaM2", "CaM2", "FeM1", "SiT", "O1", "O2", "O3"]
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atoms_aniso_u23: 0
pub_title:
 Synthesis and structural properties of clinopyroxenes of the
 hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
 Sample: hd/10

qdat:
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formula: Na Fe Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.6549
b: 8.7947
c: 5.2938
alpha: 90
beta: 107.394
gamma: 90
cell_volume: 428.952
crystal_density: 3.577
atoms_sites: ["NaM2", "FeM1", "SiT", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAQuxEA0PYGACDjFQBgUxUA
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Synthesis and structural properties of clinopyroxenes of the
 hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
 Sample: ae100/12

qdat:
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formula: Na Fe Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.6543
b: 8.8070
c: 5.2943
alpha: 90
beta: 107.316
gamma: 90
cell_volume: 429.748
crystal_density: 3.570
atoms_sites: ["NaM2", "FeM1", "SiT", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAQuxEA4NIGAHD3FQCQSxUA
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atoms_aniso_u23: 0
pub_title:
 Synthesis and structural properties of clinopyroxenes of the
 hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
 Sample: ae100/F3d

qdat:
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formula: Ca2 Fe1.865 Al.135 O5
compound: <missing>
formula_title: <missing>
a: 5.420
b: 14.743
c: 5.597
alpha: 90
beta: 90
gamma: 90
cell_volume: 447.240
crystal_density: 3.979
atoms_sites: ["Ca", "Fe", "FeT", "AlT", "O1", "O2", "O3"]
atoms_x: EJkfAICEHgDAwyEAwMMhAAAaHQCAXRgAoBQtAA==
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atoms_u_iso: IE4AAAAyAADQIAAA0CAAACBnAACwTwAAwEQAAA==
atoms_aniso_label: ["Ca", "Fe", "FeT", "AlT", "O1", "O2", "O3"]
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atoms_aniso_u23: YPD//yADAAAAAAAAAAAAAPAjAAAAAAAAoPb//w==
pub_title:
 Crystal growth and cation distribution in doped dicalcium ferrite
 Ca2(Fe1-xMex)2O5 (Me=Al,Ga)
 Sample: Me = Al

qdat:
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formula: Ca2 (Fe1.445 Ga.555) O5
compound: <missing>
formula_title: <missing>
a: 5.420
b: 14.721
c: 5.599
alpha: 90
beta: 90
gamma: 90
cell_volume: 446.732
crystal_density: 4.156
atoms_sites: ["Ca", "Fe", "Ga", "FeT", "GaT", "O1", "O2", "O3"]
atoms_x: wJ0fAICEHgCAhB4AMKkhADCpIQAQ9hwAsG4YADAWLQA=
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atoms_u_iso: EFkAALA2AACwNgAAMCoAADAqAABAagAAkEwAAEBRAAA=
atoms_aniso_label: ["Ca", "Fe", "Ga", "FeT", "GaT", "O1", "O2", "O3"]
atoms_aniso_u11: YIYAAGAiAABgIgAA0DkAANA5AACAuwAAwEQAADBDAAA=
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pub_title:
 Crystal growth and cation distribution in doped dicalcium ferrite
 Ca2(Fe1-xMex)2O5 (Me=Al,Ga)
 Sample: Me = Ga

qdat:
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formula: (Na.75 La.19 Ca.06) (Nb.5 Ti.5) O3
compound: <missing>
pub_title: Crystal structure of isolueshite and its synthetic compositional analogue Sample: isolueshite
formula_title: <missing>
a: 3.909
b: 3.909
c: 3.909
alpha: 90
beta: 90
gamma: 90
cell_volume: 59.731
crystal_density: 4.571
atoms_sites: ["Na", "La", "Ca", "Nb", "Ti", "O"]
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atoms_aniso_u12: AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
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atoms_aniso_u23: AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
qdat:
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formula: (Na.75 La.25) (Nb.5 Ti.5) O3
compound: <missing>
formula_title: <missing>
a: 7.7842
b: 7.8033
c: 7.7828
alpha: 90
beta: 90
gamma: 90
cell_volume: 472.746
crystal_density: 4.787
atoms_sites: ["NaA1", "LaA1", "NaA2", "LaA2", "NbB", "TiB", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAAAAAAAAAAAEBCDwBAQg8AYB8NAAAAAABAMBIA
atoms_y: QB8AAEAfAADgdB4A4HQeAEBCDwBAQg8AAAAAAAApDgAgdw4A
atoms_z: QEIPAEBCDwBAQg8AQEIPAAAAAAAAAAAAAAAAACBOAABAQg8A
atoms_occupancy: wMYtAEBCDwDAxi0AQEIPAICEHgCAhB4AAAk9AAAJPQAACT0A
atoms_u_iso: 8CIBAPAiAQDwIgEA8CIBAPAYAQDwGAEAYBYCAGhQAQDAdgAA
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structure of isolueshite and its synthetic compositional analogue
 Sample: synthetic (Na.75La.25)(Nb.5Ti.5)O3

qdat:
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formula: (Pb.83 Sr.17) Mn2 V2 (O10 H2)
compound: <missing>
formula_title: <missing>
a: 9.2953
b: 6.2894
c: 7.6906
alpha: 90
beta: 118.068
gamma: 90
cell_volume: 396.728
crystal_density: 4.693
atoms_sites: ["Pb", "Sr", "Mn", "V", "O-H1", "O2", "O3", "O4"]
atoms_x: AAAAAAAAAABAQg8AUDs4ANCJFADgORMAAKMCAOBdDQA=
atoms_y: AAAAAAAAAABAQg8AgIQeAICEHgAAAAAAkLQQAICEHgA=
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atoms_occupancy: wKgyAEBgCgAACT0AAAk9AAAJPQAACT0AAAk9AAAJPQA=
atoms_u_iso: UFkBAFBZAQDAwQAAMKcAAAD6AACAOAEAoAkBAOClAQA=
atoms_aniso_label: ["Pb", "Sr", "Mn", "V", "O-H1", "O2", "O3", "O4"]
atoms_aniso_u11: 8GgBAPBoAQCgvgAA0J0AAECcAADAVwEAAPoAAKCGAQA=
atoms_aniso_u22: kBQBAJAUAQCQsAAAYJ8AAMDaAACAOAEAYOoAAOClAQA=
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atoms_aniso_u23: AAAAAAAAAADQ7v//AAAAAAAAAAAAAAAAwOD//wAAAAA=
pub_title:
 Description, crystal structure, and paragenesis of krettnichite,
 PbMn2(VO4)2(OH)2, the Mn3+ analogue of mounanaite

qdat:
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formula: (Nb.52 Ta.48) B O4
compound: <missing>
pub_title: Schiavinatoite, (Nb,Ta)BO4, the Nb analogue of behierite
formula_title: <missing>
a: 6.219
b: 6.219
c: 5.487
alpha: 90
beta: 90
gamma: 90
cell_volume: 212.215
crystal_density: 6.572
atoms_sites: ["NbM", "TaM", "B", "O"]
atoms_x: AAAAAAAAAAAAAAAAAAAAAA==
atoms_y: AAAAAAAAAAAAAAAAAPAKAA==
atoms_z: AAAAAAAAAACAhB4A8MQTAA==
atoms_occupancy: AL0fAABMHQAACT0AAAk9AA==
atoms_u_iso: yDIAAMgyAAAIVwAAKEsAAA==
atoms_aniso_label: ["NbM", "TaM", "B", "O"]
atoms_aniso_u11: QDMAAEAzAADAXQAAMHUAAA==
atoms_aniso_u22: QDMAAEAzAADAXQAAoCgAAA==
atoms_aniso_u33: UDIAAFAyAADAXQAAEEAAAA==
atoms_aniso_u12: AAAAAAAAAAAAAAAAAAAAAA==
atoms_aniso_u13: AAAAAAAAAAAAAAAAAAAAAA==
atoms_aniso_u23: AAAAAAAAAAAAAAAAQAYAAA==
qdat:
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formula: Ni Bi As O5
compound: Johanngeorgenstadt, Saxony, Germany
formula_title: <missing>
a: 6.7127
b: 6.8293
c: 5.2345
alpha: 107.625
beta: 95.409
gamma: 111.158
cell_volume: 207.616
crystal_density: 6.760
atoms_sites: ["Ni", "Bi", "As", "O1", "O2", "O3", "O4", "O5"]
atoms_x: IC4WAMBoDgCAYAsAIJQeAIDqDQDgVw4AIO/6/+AtFQA=
atoms_y: kNQsAOAWOwCwphcAQA0DAIBUJgBg0RkAQFQMAODIEAA=
atoms_z: sLMyAKj9GACgoQkAQP8uAABkGQAAvDQAgCAFAIBbEAA=
atoms_occupancy: 0
atoms_u_iso: 0M8AAHDGAADAqAAAYLgAAPC5AADwBAEAkOIAALD+AAA=
atoms_aniso_label: ["Ni", "Bi", "As", "O1", "O2", "O3", "O4", "O5"]
atoms_aniso_u11: sJoAAFB4AACAcAAAYG0AAKC+AAAAEwEAcK0AAPCHAAA=
atoms_aniso_u22: oAkBAPAdAQAA4QAAUHIBANDoAABA5wAAYAMBAMA+AQA=
atoms_aniso_u33: kMkAAGDRAADAqAAAYG0AAADIAAAgLwEAAPoAAFByAQA=
atoms_aniso_u12: EFkAALBoAACwTwAAcJQAAPCHAACQlwAA8FUAAAB9AAA=
atoms_aniso_u13: 8CMAAEA4AABwFwAAgCUAAABLAAAgNQAAUEYAAABLAAA=
atoms_aniso_u23: kEwAAPBVAABgOwAAcEkAAJBlAACwTwAAUF8AAPCgAAA=
pub_title:
 Paganoite, NiBiAsO5, a new mineral from Johanngeorgenstadt,
 Saxony, Germany: description and crystal structure

qdat:
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formula: (Mg Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.0855
b: 8.0855
c: 8.0855
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.592
crystal_density: 3.575
atoms_sites: ["MgT", "AlT", "MgM", "AlM", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeAMj/DwA=
atoms_y: IKEHACChBwCAhB4AgIQeAMj/DwA=
atoms_z: IKEHACChBwCAhB4AgIQeAMj/DwA=
atoms_occupancy: gKEuAIBnDgDAMwcAQNU1AAAJPQA=
atoms_u_iso: oEEAAKBBAAAwQwAAMEMAADB1AAA=
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Compositional dependence of cation distribution in some synthetic
 (Mg,Zn)(Al,Fe)2O4 spinels
 Sample: Sp3/10a

qdat:
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formula: Mg.355 Zn.647 Al1.998 O4
compound: <missing>
formula_title: <missing>
a: 8.0870
b: 8.0870
c: 8.0870
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.886
crystal_density: 4.241
atoms_sites: ["MgT", "ZnT", "AlT", "MgM", "AlM", "O"]
atoms_x: IKEHACChBwAgoQcAgIQeAICEHgB4ExAA
atoms_y: IKEHACChBwAgoQcAgIQeAICEHgB4ExAA
atoms_z: IKEHACChBwAgoQcAgIQeAICEHgB4ExAA
atoms_occupancy: oLsNAGB9JwAA0AcAoPcDAGAROQAACT0A
atoms_u_iso: 4HkAAOB5AADgeQAAkGUAAJBlAABwewAA
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Compositional dependence of cation distribution in some synthetic
 (Mg,Zn)(Al,Fe)2O4 spinels
 Sample: Gah1a/a

qdat:
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formula: Mg Al1.788 Fe.202 O4
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formula_title: <missing>
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b: 8.1174
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alpha: 90
beta: 90
gamma: 90
cell_volume: 534.873
crystal_density: 3.671
atoms_sites: ["MgT", "AlT", "FeT", "MgM", "AlM", "FeM", "O"]
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pub_title:
 Compositional dependence of cation distribution in some synthetic
 (Mg,Zn)(Al,Fe)2O4 spinels
 Sample: MgF1a/6a

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compound: <missing>
formula_title: <missing>
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beta: 90
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pub_title:
 Compositional dependence of cation distribution in some synthetic
 (Mg,Zn)(Al,Fe)2O4 spinels
 Sample: Frk1a/d

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compound: <missing>
formula_title: <missing>
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beta: 90
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pub_title:
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Al-Si single-crystal

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compound: <missing>
formula_title: <missing>
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beta: 90
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pub_title:
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Al-Si powder data

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formula: Al2.36 Ge.64 O4.82
compound: <missing>
formula_title: <missing>
a: 7.6530
b: 7.7779
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alpha: 90
beta: 90
gamma: 90
cell_volume: 174.120
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pub_title:
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Al-Ge powder data

qdat:
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formula: Ga2.31 Ge.69 O4.84
compound: <missing>
formula_title: <missing>
a: 7.8674
b: 8.0305
c: 3.0148
alpha: 90
beta: 90
gamma: 90
cell_volume: 190.473
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pub_title:
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Ga-Ge powder data

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formula: Sn Ge S3
compound: Radvanice near Trutnov, Czech Republic
formula_title: SnGeS3
a: 7.2704
b: 10.197
c: 6.8463
alpha: 90
beta: 105.34
gamma: 90
cell_volume: 489.476
crystal_density: 3.902
atoms_sites: ["Sn1", "Ge1", "S1", "S2", "S3"]
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pub_title:
 Natural SnGeS3 from Radvanice near Trutnov (Czech Republic):
 its description, crystal structure refinement and solid solution with PbGeS3

qdat:
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formula: Pb3 O2 Cl2
compound: <missing>
formula_title: <missing>
a: 11.879
b: 5.808
c: 9.505
alpha: 90
beta: 90
gamma: 90
cell_volume: 655.781
crystal_density: 7.338
atoms_sites: ["Pb1", "Pb2", "Pb3", "O", "Cl1", "Cl2"]
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pub_title:
 Crystal chemistry of lead oxide chlorides. I. Crystal structures of
 synthetic mendipite, Pb3O2Cl2, and synthetic damaraite, Pb3O2(OH)Cl

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formula: Mg O
compound: <missing>
formula_title: <missing>
a: 4.2113
b: 4.2113
c: 4.2113
alpha: 90
beta: 90
gamma: 90
cell_volume: 74.688
crystal_density: 3.584
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pub_title:
 Crystal-chemical reasons for the immiscibility of periclase and wustite
 under lithospheric P,T conditions
 Sample: Per.synt

qdat:
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formula: (Mg.974 Fe.026) O
compound: <missing>
formula_title: <missing>
a: 4.2154
b: 4.2154
c: 4.2154
alpha: 90
beta: 90
gamma: 90
cell_volume: 74.906
crystal_density: 3.647
atoms_sites: ["Mg", "Fe", "O"]
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atoms_aniso_u23: 0
pub_title:
 Crystal-chemical reasons for the immiscibility of periclase and wustite
 under lithospheric P,T conditions
 Sample: Per.4041

qdat:
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formula: (Mg.958 Fe.042) O
compound: <missing>
formula_title: <missing>
a: 4.2178
b: 4.2178
c: 4.2178
alpha: 90
beta: 90
gamma: 90
cell_volume: 75.034
crystal_density: 3.685
atoms_sites: ["Mg", "Fe", "O"]
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atoms_aniso_u23: 0
pub_title:
 Crystal-chemical reasons for the immiscibility of periclase and wustite
 under lithospheric P,T conditions
 Sample: Per.3363

qdat:
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formula: (Mg.99 Fe.01) O
compound: <missing>
formula_title: <missing>
a: 4.212
b: 4.212
c: 4.212
alpha: 90
beta: 90
gamma: 90
cell_volume: 74.725
crystal_density: 3.611
atoms_sites: ["Mg", "Fe", "O"]
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atoms_aniso_u23: 0
pub_title:
 Crystal-chemical reasons for the immiscibility of periclase and wustite
 under lithospheric P,T conditions
 Sample: after heating to 1100 deg C

qdat:
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formula: Zr Si O4
compound: <missing>
formula_title: <missing>
a: 6.6039
b: 6.6039
c: 5.9783
alpha: 90
beta: 90
gamma: 90
cell_volume: 260.723
crystal_density: 4.670
atoms_sites: ["Zr", "Si", "O"]
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pub_title:
 The dynamic properties of zircon studied by single-crystal X-ray
 diffraction and Raman spectroscopy

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formula: S Cu1.798
compound: Synthetic
formula_title: <missing>
a: 5.589
b: 5.589
c: 5.589
alpha: 90
beta: 90
gamma: 90
cell_volume: 174.583
crystal_density: 5.567
atoms_sites: ["S", "Cu1", "Cu3"]
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atoms_aniso_u23: 0
pub_title:
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 200 C

qdat:
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formula: S Cu2.001
compound: Synthetic
formula_title: <missing>
a: 4.033
b: 4.033
c: 6.739
alpha: 90
beta: 90
gamma: 120
cell_volume: 94.925
crystal_density: 5.571
atoms_sites: ["S", "Cu1", "Cu2", "Cu3", "Cu4", "Cu5"]
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atoms_aniso_u23: 0
pub_title:
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 300 C, sometimes called high-chalcocite

qdat:
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formula: S Cu1.798
compound: Synthetic
formula_title: <missing>
a: 5.593
b: 5.593
c: 5.593
alpha: 90
beta: 90
gamma: 90
cell_volume: 174.958
crystal_density: 5.555
atoms_sites: ["S", "Cu1", "Cu2", "Cu3"]
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pub_title:
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 400 C

qdat:
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formula: S Cu1.997
compound: Synthetic
formula_title: <missing>
a: 5.639
b: 5.639
c: 5.639
alpha: 90
beta: 90
gamma: 90
cell_volume: 179.311
crystal_density: 5.889
atoms_sites: ["S", "Cu1", "Cu2", "Cu3"]
atoms_x: AAAAAEBCDwCAhB4AMIMGAA==
atoms_y: AAAAAEBCDwCAhB4AwCEKAA==
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pub_title:
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 500 C, sometimes called high-digenite

qdat:
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formula: (Ag3.01 Hg.99) V.68 As.36 O4
compound: <missing>
pub_title: Tillmannsite, (Ag3Hg)(V,As)O4, a new mineral: its description and crystal structure
formula_title: <missing>
a: 7.727
b: 7.727
c: 4.648
alpha: 90
beta: 90
gamma: 90
cell_volume: 277.516
crystal_density: 7.765
atoms_sites: ["Ag", "Hg", "V", "As", "O"]
atoms_x: MNUiADDVIgCAhB4AgIQeAOA4KAA=
atoms_y: AG4oAABuKAAAAAAAAAAAAPDmNwA=
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pub_title:
 A new occurrence of katoite and re-examination of the hydrogrossular group
 Sample: Unsplit-O model, T = 200 K

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pub_title:
 A new occurrence of katoite and re-examination of the hydrogrossular group
 Sample: Split-O model, T = 200 K

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formula: Al1.976 Mg.994 Zn.004 Cr.025 O4
compound: Olkhon metamorphic complex, Russia
formula_title: <missing>
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pub_title:
 Cation distribution and cooling rates of Cr-substituted Mg-Al spinel
 from the Olkhon metamorphic complex, Russia
 Sample: T4-2B

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compound: Olkhon metamorphic complex, Russia
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pub_title:
 Cation distribution and cooling rates of Cr-substituted Mg-Al spinel
 from the Olkhon metamorphic complex, Russia
 Sample: T4-2F

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compound: Olkhon metamorphic complex, Russia
formula_title: <missing>
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pub_title:
 Cation distribution and cooling rates of Cr-substituted Mg-Al spinel
 from the Olkhon metamorphic complex, Russia
 Sample: T4-2G

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compound: Olkhon metamorphic complex, Russia
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pub_title:
 Cation distribution and cooling rates of Cr-substituted Mg-Al spinel
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 Sample: T4-2C

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compound: Olkhon metamorphic complex, Russia
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pub_title:
 Cation distribution and cooling rates of Cr-substituted Mg-Al spinel
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 Sample: T4-2I

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formula: Al1.835 Mg.991 Zn.009 Cr.166 O4
compound: Olkhon metamorphic complex, Russia
formula_title: <missing>
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pub_title:
 Cation distribution and cooling rates of Cr-substituted Mg-Al spinel
 from the Olkhon metamorphic complex, Russia
 Sample: T4-2L

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pub_title:
 Cation distribution and cooling rates of Cr-substituted Mg-Al spinel
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 Sample: T4-2E

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formula: Na.06 Ca.928 Si4 Al2 O14 H4
compound: <missing>
pub_title: High-temperature crystal structure of wairakite Sample: Wai-170, T = 170 C
formula_title: <missing>
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formula: Na.08 Ca.922 Si4 Al2 O14 H4
compound: <missing>
pub_title: High-temperature crystal structure of wairakite Sample: Wai-210, T = 210 C
formula_title: <missing>
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b: 13.713
c: 13.687
alpha: 90
beta: 90
gamma: 90
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formula: Ca.473 Si2 Al O6.31 H.62
compound: <missing>
pub_title: High-temperature crystal structure of wairakite Sample: Wai-400, T = 400 C
formula_title: <missing>
a: 13.662
b: 13.662
c: 13.555
alpha: 90
beta: 90
gamma: 90
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formula: Ca.479 Si2 Al O6
compound: <missing>
pub_title: High-temperature crystal structure of wairakite Sample: Wai-600, T = 600 C
formula_title: <missing>
a: 13.645
b: 13.645
c: 13.515
alpha: 90
beta: 90
gamma: 90
cell_volume: 2516.304
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formula: Ce (Fe2.49 Al.51) As1.848 O14 H6
compound: Stavelot Massif, Belgium
pub_title: Gaulichite-(Ce), a new arsenate mineral from the Stavelot Massif, Belgium
formula_title: <missing>
a: 7.288
b: 7.288
c: 16.812
alpha: 90
beta: 90
gamma: 120
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formula: Al2 Si O4.6 F1.4 H.6
compound: Sulu UHP terrane, Eastern China
formula_title: <missing>
a: 4.6696
b: 8.8486
c: 8.3915
alpha: 90
beta: 90
gamma: 90
cell_volume: 346.732
crystal_density: 3.503
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pub_title:
 X-ray single-crystal structure refinement of an OH-rich topaz from Sulu UHP terrane
 (Eastern China) - Structural foundation of the correlation between cell parameters
 and fluorine content

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formula: K2 Sc F Si4 O10
compound: <missing>
formula_title: K2ScFSi4O10
a: 11.207
b: 11.207
c: 8.166
alpha: 90
beta: 90
gamma: 90
cell_volume: 1025.624
crystal_density: 2.684
atoms_sites: ["K", "Sc", "F1", "F2", "Si", "O3", "O4", "O5"]
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atoms_aniso_label: ["K", "Sc", "F1", "F2", "Si", "O3", "O4", "O5"]
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pub_title:
 The structural relation between the new synthetic silicate K2ScFSi4O10
 and narsarsukite, Na2(Ti,Fe3+)(O,F)Si4O10

qdat:
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formula: K.05 (Fe2.44 Mg2.56) Si12 O30
compound: <missing>
formula_title: <missing>
a: 10.050
b: 10.050
c: 14.338
alpha: 90
beta: 90
gamma: 120
cell_volume: 1254.155
crystal_density: 2.694
atoms_sites: ["KC", "FeA", "MgA", "Mg2", "Fe2", "Si1", "O1", "O2", "O3"]
atoms_x: AAAAAFVYFABVWBQAgIQeAICEHgAAOgcAkDUIANDlDQBAsQkA
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atoms_aniso_label: ["FeA", "MgA", "Mg2", "Fe2", "Si1", "O1", "O2", "O3"]
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pub_title:
 Trattnerite, (Fe,Mg)2(Mg,Fe)3[Si12O30], a new mineral of the milarite group:
 mineral data and crystal structure
 Sample: tr1
 Note: X-coordinate of A site adjusted to match reported bond lengths and Figure 3

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formula: K.12 (Fe2.47 Mg2.53) Si12 O30
compound: <missing>
formula_title: <missing>
a: 10.065
b: 10.065
c: 14.341
alpha: 90
beta: 90
gamma: 120
cell_volume: 1258.165
crystal_density: 2.695
atoms_sites: ["KC", "FeA", "MgA", "Mg2", "Fe2", "Si1", "O1", "O2", "O3"]
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atoms_u_iso: 0
atoms_aniso_label: ["KC", "FeA", "MgA", "Mg2", "Fe2", "Si1", "O1", "O2", "O3"]
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pub_title:
 Trattnerite, (Fe,Mg)2(Mg,Fe)3[Si12O30], a new mineral of the milarite group:
 mineral data and crystal structure
 Sample: tr2
 Note: X-coordinate of A site adjusted to match reported bond lengths and Figure 3

qdat:
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formula: Fe (O6 As) H4
compound: <missing>
pub_title: Ab initio X-ray powder structure determination of parascorodite, Fe(H2O)2AsO4
formula_title: <missing>
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b: 8.9232
c: 9.9296
alpha: 90
beta: 90
gamma: 120
cell_volume: 684.705
crystal_density: 3.358
atoms_sites: ["Fe1", "Fe2", "Wat", "As1", "O1", "O2"]
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formula: Ca1.59 Mn.167 O2.187
compound: Friesach, Carinthia, Austria
pub_title: Rancieite crystals from Friesach, Carinthia, Austria Note: Birnessite group
formula_title: <missing>
a: 2.845
b: 2.845
c: 7.485
alpha: 90
beta: 90
gamma: 120
cell_volume: 52.467
crystal_density: 3.414
atoms_sites: ["Ca", "Mn4+", "O1", "O2", "O3"]
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formula: (Na.5 Ca.5) (Cr.5 Mg.5) Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.658
b: 8.834
c: 5.263
alpha: 90
beta: 106.46
gamma: 90
cell_volume: 430.630
crystal_density: 3.422
atoms_sites: ["NaM2", "CaM2", "CrM1", "MgM1", "Si", "O1", "O2", "O3"]
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pub_title:
 High temperature single crystal investigation in a clinopyroxene of
 composition (Na0.5Ca0.5)(Cr0.5Mg0.5)Si2O6
 Sample: T = 25 C, 2-theta <= 110
 Note: Sample is exactly intermediate between diopside and kosmochlor

qdat:
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formula: (Na.5 Ca.5) (Cr.5 Mg.5) Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.656
b: 8.833
c: 5.262
alpha: 90
beta: 106.5281
gamma: 90
cell_volume: 430.259
crystal_density: 3.425
atoms_sites: ["NaM2", "CaM2", "CrM1", "MgM1", "Si", "O1", "O2", "O3"]
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pub_title:
 High temperature single crystal investigation in a clinopyroxene of
 composition (Na0.5Ca0.5)(Cr0.5Mg0.5)Si2O6
 Sample: T = 25 C, 2-theta <= 50
 Note: Sample is exactly intermediate between diopside and kosmochlor
 Note: a cell edge corrected

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formula: (Na.5 Ca.5) (Cr.5 Mg.5) Si2 O6
compound: <missing>
formula_title: <missing>
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b: 8.850
c: 5.267
alpha: 90
beta: 106.53
gamma: 90
cell_volume: 431.940
crystal_density: 3.412
atoms_sites: ["NaM2", "CaM2", "CrM1", "MgM1", "Si", "O1", "O2", "O3"]
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pub_title:
 High temperature single crystal investigation in a clinopyroxene of
 composition (Na0.5Ca0.5)(Cr0.5Mg0.5)Si2O6
 Sample: T = 200 C, 2-theta <= 50
 Note: Sample is exactly intermediate between diopside and kosmochlor

qdat:
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formula: (Na.5 Ca.5) (Cr.5 Mg.5) Si2 O6
compound: <missing>
formula_title: <missing>
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b: 8.874
c: 5.274
alpha: 90
beta: 106.53
gamma: 90
cell_volume: 434.404
crystal_density: 3.392
atoms_sites: ["NaM2", "CaM2", "CrM1", "MgM1", "Si", "O1", "O2", "O3"]
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pub_title:
 High temperature single crystal investigation in a clinopyroxene of
 composition (Na0.5Ca0.5)(Cr0.5Mg0.5)Si2O6
 Sample: T = 400 C, 2-theta <= 50
 Note: Sample is exactly intermediate between diopside and kosmochlor

qdat:
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formula: (Na.5 Ca.5) (Cr.5 Mg.5) Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.697
b: 8.902
c: 5.282
alpha: 90
beta: 106.54
gamma: 90
cell_volume: 437.090
crystal_density: 3.371
atoms_sites: ["NaM2", "CaM2", "CrM1", "MgM1", "Si", "O1", "O2", "O3"]
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pub_title:
 High temperature single crystal investigation in a clinopyroxene of
 composition (Na0.5Ca0.5)(Cr0.5Mg0.5)Si2O6
 Sample: T = 620 C, 2-theta <= 50
 Note: Sample is exactly intermediate between diopside and kosmochlor

qdat:
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formula: (Cu Al2) O4
compound: <missing>
formula_title: CuAl2O4
a: 8.0778
b: 8.0778
c: 8.0778
alpha: 90
beta: 90
gamma: 90
cell_volume: 527.083
crystal_density: 4.575
atoms_sites: ["CuA", "AlA", "AlB", "CuB", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeADDjDwA=
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Temperature dependence of the cation distribution in CuAl2O4 spinel
 Sample: SM1(900) was annealed at T = 900 C for t = 132 hrs, then quenched

qdat:
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formula: K Al C O6 H4
compound: <missing>
formula_title: KAl(CO3)(OH)2*H2O
a: 8.3312
b: 11.2670
c: 5.661
alpha: 90
beta: 90
gamma: 90
cell_volume: 531.385
crystal_density: 2.226
atoms_sites: ["K", "Al", "C", "O3", "O4", "O5", "O-H1", "O-H2", "Wat6"]
atoms_x: wMoLAGBoHgBgLxsA8N8bAKCAGwAwMBgAUNMnAED/FQCwDCAA
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pub_title:
 Synthesis and crystal structure determination of hydrated
 potassium dawsonite from powder diffraction data

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formula: Fe3.63 Si1.37 O9 H4
compound: Herja, Romania
formula_title: <missing>
a: 5.494
b: 5.494
c: 7.090
alpha: 90
beta: 90
gamma: 120
cell_volume: 185.334
crystal_density: 3.487
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pub_title:
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: HER
 Note: 1T polytype

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pub_title:
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: LOS
 Note: 1T polytype

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formula_title: <missing>
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beta: 90
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pub_title:
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: ROZ
 Note: 1T polytype

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formula: Fe3.52 Si1.48 O9 H4
compound: Litosice, Czech Republic
formula_title: <missing>
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beta: 90
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pub_title:
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: LIT
 Note: 1T polytype

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formula: (Fe.935 Mg1.065) Si O4
compound: Boseti volcano, Ethiopia
pub_title: Order and anti-order in olivine I: structural response to temperature Sample: Bo-10, T = 20 C
formula_title: <missing>
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formula: Fe Si2 O6 H
compound: Garfield, Washington, USA
formula_title: <missing>
a: 5.277
b: 9.140
c: 9.780
alpha: 90
beta: 101.0
gamma: 90
cell_volume: 463.040
crystal_density: 2.998
atoms_sites: ["FeM", "SiT", "O1", "O2", "O3", "O-H"]
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pub_title:
 Interpretation of the nontonite-dehydroxylate Mossbauer spectrum using EFG calculations
 Sample: tv structure

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formula: Cu1.5 Ni.5 C O5 H2
compound: <missing>
pub_title: The malachite-rosasite group: crystal structures of glaukosphaerite and pokrovskite
formula_title: <missing>
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alpha: 90
beta: 98.085
gamma: 90
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crystal_density: 4.142
atoms_sites: ["CuMe1", "NiMe2", "CuMe2", "C", "O1", "O2", "O3", "O-H4", "O-H5"]
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formula: Mg1.76 C O5 H2
compound: <missing>
pub_title: The malachite-rosasite group: crystal structures of glaukosphaerite and pokrovskite
formula_title: <missing>
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b: 9.3506
c: 3.1578
alpha: 90
beta: 96.445
gamma: 90
cell_volume: 359.119
crystal_density: 2.530
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formula: Si (Mg1.55 Fe.45) O4
compound: Saar-Nahe basin, Germany
formula_title: <missing>
a: 4.7733
b: 10.2676
c: 6.0112
alpha: 90
beta: 90
gamma: 90
cell_volume: 294.611
crystal_density: 3.492
atoms_sites: ["Si", "MgM1", "FeM1", "MgM2", "FeM2", "O1", "O2", "O3"]
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atoms_u_iso: 0
atoms_aniso_label: ["Si", "MgM1", "FeM1", "MgM2", "FeM2", "O1", "O2", "O3"]
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pub_title:
 Order and anti-order in olivine III: variation of the cation distribution
 in the Fe,Mg olivine solid solution series with temperature and composition
 Sample: CSR-2, T = 20 C

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formula: (Ba.5 Sr.5) Cu Si4 O10
compound: <missing>
formula_title: <missing>
a: 7.39675
b: 7.39675
c: 15.8465
alpha: 90
beta: 90
gamma: 90
cell_volume: 866.992
crystal_density: 3.435
atoms_sites: ["Ba", "Sr", "Cu", "Si", "O1", "O2", "O3"]
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pub_title:
 Structural basis for the anomalous low-temperature thermal expansion
 behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10
 Sample: T = 5 K

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formula: (Mg2.268 Fe.732) P2 O8
compound: Brattnevet, Larsemann Hills, Prydz Bay, East Antarctica
formula_title: <missing>
a: 5.9305
b: 4.7583
c: 10.2566
alpha: 90
beta: 90.663
gamma: 90
cell_volume: 289.413
crystal_density: 3.281
atoms_sites: ["Mg1", "Fe1", "Fe2", "Mg2", "P", "O1", "O2", "O3", "O4"]
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atoms_aniso_label: ["Mg1", "Fe1", "Fe2", "Mg2", "P", "O1", "O2", "O3", "O4"]
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atoms_aniso_u23: kAEAAJABAACQAQAAkAEAAOD8//8Q9f//4Pz//1Di//8g6v//
pub_title:
 Chopinite, [(Mg,Fe)3_](PO4)2, a new mineral isostructural with sarcopside,
 from a fluorapatite segregation in granulite-facies paragneiss, Larsemann Hills,
 Prydz Bay, East Antarctica

qdat:
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formula: Ca Bi F C O4
compound: Krupka, Czech Republic
pub_title: Revision of the crystal structure of kettnerite CaBi[OFCO3]
formula_title: <missing>
a: 5.3641
b: 5.3641
c: 13.5771
alpha: 90
beta: 90
gamma: 90
cell_volume: 390.662
crystal_density: 5.850
atoms_sites: ["Ca", "Bi", "F", "C", "O1", "O2", "O3"]
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formula: Na Co2 S2 O10 H3
compound: <missing>
formula_title: NaCo2S2O10H3
a: 8.677
b: 6.317
c: 7.396
alpha: 90
beta: 115.40
gamma: 90
cell_volume: 366.207
crystal_density: 3.337
atoms_sites: ["Na", "Co", "S", "O1", "O2", "O3", "O-h", "H1", "H2"]
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pub_title:
 Crystal chemistry of synthetic Co- and Ni-analogues of natrochalcite - the
 shortest known hydrogen bonds among mineral-type compounds
 Part I: single-crystal X-ray structures
 Sample: T = 293 K

qdat:
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formula: Fe2 C O5 H2
compound: Dronino meteorite, Dronino village, Kasimov district, Ryazan Oblast, Russia
pub_title: Chukanovite, Fe2(CO3)(OH)2, a new mineral from the weathered iron meteorite Dronino
formula_title: <missing>
a: 12.396
b: 9.407
c: 3.2152
alpha: 90
beta: 97.78
gamma: 90
cell_volume: 371.471
crystal_density: 3.678
atoms_sites: ["Fe1", "Fe2", "C", "O1", "O2", "O3", "O-H4", "O-H5"]
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atoms_occupancy: 0
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qdat:
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formula: Ca Al B3 O7
compound: Mogok district, Myanmar
pub_title: Johachidolite, CaAl[B3O7], a mineralogical and structural peculiarity
formula_title: <missing>
a: 7.967
b: 11.723
c: 4.3718
alpha: 90
beta: 90
gamma: 90
cell_volume: 408.314
crystal_density: 3.440
atoms_sites: ["Ca", "Al", "B1", "B2", "O1", "O2", "O3"]
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atoms_aniso_label: ["Ca", "Al", "B1", "B2", "O1", "O2", "O3"]
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qdat:
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formula: (La.71 Nd.15 Pr.11 Sm.01 Y.02) V O4
compound: Glucksstern Mine, Friedrichroda, Thuringia, Germany
formula_title: <missing>
a: 7.432
b: 7.432
c: 6.521
alpha: 90
beta: 90
gamma: 90
cell_volume: 360.185
crystal_density: 4.684
atoms_sites: ["La", "Nd", "Pr", "Sm", "Y", "V", "O"]
atoms_x: AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
atoms_y: wMYtAMDGLQDAxi0AwMYtAMDGLQBAQg8A8BgaAA==
atoms_z: IKEHACChBwAgoQcAIKEHACChBwBg4xYAMKoMAA==
atoms_occupancy: wFUrAMAnCQDAtgYAQJwAAIA4AQAACT0AAAk9AA==
atoms_u_iso: cHYAAHB2AABwdgAAcHYAAHB2AAAgYgAAYNEAAA==
atoms_aniso_label: ["La", "Nd", "Pr", "Sm", "Y", "V", "O"]
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atoms_aniso_u12: AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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pub_title:
 Wakefieldite-(La), LaVO4, a new mineral species from the Glucksstern Mine,
 Friedrichroda, Thuringia, Germany

qdat:
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formula: Ca.826 Zr Si3 O12 H6
compound: Kirovskii mine, Khibiny alkaline complex, Kola Peninsula, Russia
formula_title: <missing>
a: 10.456
b: 10.456
c: 7.995
alpha: 90
beta: 90
gamma: 120
cell_volume: 756.973
crystal_density: 2.676
atoms_sites: ["Ca1a", "Ca1b", "Zr", "Si", "O1", "O2", "O3", "Wat"]
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atoms_y: AAAAAAAAAAAAAAAAYHwZALDbCgCAVPT/YAMBADBGDAA=
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal chemistry of Rb-, Sr-, Ba-, Ca- and Pb-exchanged forms of natural hilairite
 Note: sample was synthesized by cation exchange at 150 C

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formula: Pb.821 Na.179 Zr Si3 O11.85 H5.7
compound: Kirovskii mine, Khibiny alkaline complex, Kola Peninsula, Russia
formula_title: <missing>
a: 10.477
b: 10.477
c: 7.994
alpha: 90
beta: 90
gamma: 120
cell_volume: 759.921
crystal_density: 3.573
atoms_sites: ["Pb1a", "Na1a", "Pb1b", "Zr", "Si", "O1", "O2", "O3", "Wat"]
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pub_title:
 Crystal chemistry of Rb-, Sr-, Ba-, Ca- and Pb-exchanged forms of natural hilairite
 Note: sample was synthesized by cation exchange at 150 C

qdat:
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formula: Ca2 Al2 Si3 O12 H2
compound: N'Chwaning II mine, Kuruman, South Africa
pub_title: Equation of state and structure of prehnite to 9.8 GPa Note: P = 0.0001 GPa
formula_title: <missing>
a: 4.6248
b: 5.4825
c: 18.475
alpha: 90
beta: 90
gamma: 90
cell_volume: 468.442
crystal_density: 2.924
atoms_sites: ["Ca", "Al", "SiT1", "AlT2", "SiT2", "O1", "O2", "O3", "O-H"]
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formula: V2.263 Ti.407 Cr.328 O5
compound: Pereval marble quarry, Sludyanka complex, south of Lake Baikal, Russia
formula_title: <missing>
a: 10.0299
b: 5.0505
c: 6.999
alpha: 90
beta: 111.13
gamma: 90
cell_volume: 330.704
crystal_density: 4.656
atoms_sites: ["V4+1", "Ti4+1", "V3+2", "Cr3+2", "O1", "O2", "O3"]
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atoms_u_iso: CFcAAAhXAABYhAAAWIQAAGCfAACgcwAA0GsAAA==
atoms_aniso_label: ["V4+1", "Ti4+1", "V3+2", "Cr3+2", "O1", "O2", "O3"]
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atoms_aniso_u23: uAsAALgLAABwHAAAcBwAAEDt//8A5///AAAAAA==
pub_title:
 X-ray structural investigation of the oxyvanite (V3O5) - berdesinskiite (V2TiO5)
 series: V4+ substituting for octahedrally coordinated Ti4+
 Sample: Crystal I-2-7

qdat:
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formula: V2.122 Ti.54 Cr.326 Fe.012 O5
compound: Pereval marble quarry, Sludyanka complex, south of Lake Baikal, Russia
formula_title: <missing>
a: 10.0546
b: 5.0603
c: 7.0111
alpha: 90
beta: 110.845
gamma: 90
cell_volume: 333.371
crystal_density: 4.614
atoms_sites: ["V4+1", "Ti4+1", "V3+2", "Cr3+2", "Fe3+2", "O1", "O2", "O3"]
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pub_title:
 X-ray structural investigation of the oxyvanite (V3O5) - berdesinskiite (V2TiO5)
 series: V4+ substituting for octahedrally coordinated Ti4+
 Sample: Crystal II-7-21

qdat:
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formula: V1.622 Ti.758 Cr.61 Al.006 Mg.004 O5
compound: Pereval marble quarry, Sludyanka complex, south of Lake Baikal, Russia
formula_title: <missing>
a: 10.033
b: 5.039
c: 6.988
alpha: 90
beta: 111.50
gamma: 90
cell_volume: 328.705
crystal_density: 4.666
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pub_title:
 X-ray structural investigation of the oxyvanite (V3O5) - berdesinskiite (V2TiO5)
 series: V4+ substituting for octahedrally coordinated Ti4+
 Sample: III-7-22

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formula: V1.622 Ti.758 Cr.61 Al.006 Mg.004 O5
compound: Pereval marble quarry, Sludyanka complex, south of Lake Baikal, Russia
formula_title: <missing>
a: 10.0448
b: 5.0393
c: 6.9890
alpha: 90
beta: 111.486
gamma: 90
cell_volume: 329.190
crystal_density: 4.659
atoms_sites: ["V4+1", "Ti4+1", "V3+2", "Cr3+2", "Al2", "Mg2", "O1", "O2", "O3"]
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pub_title:
 X-ray structural investigation of the oxyvanite (V3O5) - berdesinskiite (V2TiO5)
 series: V4+ substituting for octahedrally coordinated Ti4+
 Sample: III-9-11

qdat:
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formula: Ni.421 Fe.316 Ir.202 Pt.032 Co.008 Cu.006 Rh.006 Ru.004 Os.003
compound: Loma Peguera, Dominican Republic
formula_title: <missing>
a: 2.6939
b: 2.6939
c: 4.2732
alpha: 90
beta: 90
gamma: 120
cell_volume: 26.856
crystal_density: 11.114
atoms_sites: ["Ni", "Fe", "Ir", "Pt", "Co", "Cu", "Rh", "Ru", "Os"]
atoms_x: VVgUAFVYFABVWBQAVVgUAFVYFABVWBQAVVgUAFVYFABVWBQA
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Garutiite, (Ni,Fe,Ir), a new hexagonal polymorph of native Ni from
 Loma Peguera, Dominican Republic

qdat:
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formula: (Sc.5 Sn.2 Mn.18 Fe.07 Ti.05) (Ta.58 Nb.42) O4
compound: the Heftetjern pegmatite, Tordal, Norway
pub_title: Heftetjernite, a new scandium mineral from the Heftetjern pegmatite, Tordal, Norway
formula_title: <missing>
a: 4.784
b: 5.693
c: 5.120
alpha: 90
beta: 91.15
gamma: 90
cell_volume: 139.417
crystal_density: 6.441
atoms_sites: ["Sc", "Sn", "Mn", "Fe", "Ti", "Ta", "Nb", "O1", "O2"]
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qdat:
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formula: Mg Si O3
compound: Synthetic
pub_title: Structure and crystal chemistry of perovskite-type MgSiO3 Sample: P = 1 bar, T = 25 C
formula_title: <missing>
a: 4.780
b: 4.933
c: 6.902
alpha: 90
beta: 90
gamma: 90
cell_volume: 162.747
crystal_density: 4.097
atoms_sites: ["Mg", "Si", "O1", "O2"]
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atoms_y: YNgDAICEHgAgHR0A4MIRAA==
atoms_z: QEIPAAAAAABAQg8AAGsDAA==
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formula: Al O2 H
compound: <missing>
formula_title: <missing>
a: 4.4007
b: 9.4253
c: 2.8452
alpha: 90
beta: 90
gamma: 90
cell_volume: 118.013
crystal_density: 3.376
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pub_title:
 Crystal structure refinement and electron density distribution in diaspore
 Sample: Neutral atom refinement

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formula: Al O2 H
compound: <missing>
formula_title: <missing>
a: 4.4007
b: 9.4253
c: 2.8452
alpha: 90
beta: 90
gamma: 90
cell_volume: 118.013
crystal_density: 3.376
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pub_title:
 Crystal structure refinement and electron density distribution in diaspore
 Sample: Core/valence population and kappa refinement

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formula: Pb O2
compound: <missing>
formula_title: PbO2
a: 5.20
b: 5.20
c: 5.20
alpha: 90
beta: 90
gamma: 90
cell_volume: 140.608
crystal_density: 11.299
atoms_sites: ["Pb", "O"]
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pub_title:
 The high-pressure phase transformations of PbO2:
 an in-situ X-ray diffraction study
 Sample: P = 160 kbar, before laser heat, fluorite structure

qdat:
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formula: Al O2 H
compound: from the Ural Mts., USSR, associated with anatase
formula_title: <missing>
a: 4.4036
b: 9.4286
c: 2.8459
alpha: 90
beta: 90
gamma: 90
cell_volume: 118.161
crystal_density: 3.372
atoms_sites: ["Al", "O1", "O-H2"]
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pub_title:
 Structural investigations of polycrystalline diaspore samples
 by x-ray powder diffraction
 Note: sample #1

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formula: Mg Al2 O4
compound: <missing>
pub_title: Structure and lattice vibrations of Mg-Al spinel solid solution Sample: Stoichiometric MgO.Al2O3
formula_title: <missing>
a: 8.0806
b: 8.0806
c: 8.0806
alpha: 90
beta: 90
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cell_volume: 527.632
crystal_density: 3.582
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formula: Mg.398 Al2.401 O4
compound: <missing>
formula_title: <missing>
a: 8.0878
b: 8.0878
c: 8.0878
alpha: 90
beta: 90
gamma: 90
cell_volume: 529.043
crystal_density: 3.477
atoms_sites: ["Mg", "Al", "Al", "O"]
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pub_title:
 Structure and lattice vibrations of Mg-Al spinel solid solution
 Sample: Nonstoichiometric MgO.3Al2O3

qdat:
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formula: Cu2 O
compound: <missing>
formula_title: <missing>
a: 4.2696
b: 4.2696
c: 4.2696
alpha: 90
beta: 90
gamma: 90
cell_volume: 77.833
crystal_density: 6.106
atoms_sites: ["Cu", "O"]
atoms_x: QEIPAAAAAAA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 The electric field gradient at the position of copper in
 Cu2O and electronic charge density analysis by means of K-factors

qdat:
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formula: Ni3 P2 O8
compound: <missing>
formula_title: Ni3(PO4)2
a: 10.108
b: 4.698
c: 5.831
alpha: 90
beta: 91.12
gamma: 90
cell_volume: 276.846
crystal_density: 4.391
atoms_sites: ["NiM1", "NiM2", "P", "O1", "O2", "O3", "O4"]
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pub_title:
 Crystallographic studies of some olivine-related (Ni,Mg)3(PO4)2
 solid solutions
 Sample: Ni3(PO4)2

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formula: (Ni2.2 Mg.8) P2 O8
compound: <missing>
pub_title: Crystallographic studies of some olivine-related (Ni,Mg)3(PO4)2 solid solutions Sample: Ni/Mg-1a
formula_title: (Ni.73Mg.27)3(PO4)2
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b: 4.700
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alpha: 90
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gamma: 90
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formula: (Ni1.8 Mg1.2) P2 O8
compound: <missing>
pub_title: Crystallographic studies of some olivine-related (Ni,Mg)3(PO4)2 solid solutions Sample: Ni/Mg-2b
formula_title: (Ni.6Mg.4)3(PO4)2
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b: 4.706
c: 5.870
alpha: 90
beta: 90.83
gamma: 90
cell_volume: 280.467
crystal_density: 3.845
atoms_sites: ["NiM1", "MgM1", "NiM2", "MgM2", "P", "O1", "O2", "O3", "O4"]
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formula: (Ni1.36 Mg1.64) P2 O8
compound: <missing>
pub_title: Crystallographic studies of some olivine-related (Ni,Mg)3(PO4)2 solid solutions Sample: Ni/Mg-3c
formula_title: (Ni.45Mg.55)3(PO4)2
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b: 4.713
c: 5.889
alpha: 90
beta: 90.74
gamma: 90
cell_volume: 282.438
crystal_density: 3.641
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formula: Ca2.43 Mn1.29 Al1.28 Si3 O12
compound: <missing>
pub_title: Mn3+ in garnets III. Absence of Jahn-Teller distortion in synthetic Mn3+ -bearing garnet
formula_title: <missing>
a: 11.867
b: 11.867
c: 11.867
alpha: 90
beta: 90
gamma: 90
cell_volume: 1671.178
crystal_density: 3.808
atoms_sites: ["CaX", "MnX", "AlY", "MnY", "Si", "O"]
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atoms_aniso_label: ["CaX", "MnX", "AlY", "MnY", "Si", "O"]
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qdat:
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formula: K2 Ca2 S3 O12
compound: <missing>
formula_title: K2Ca2(SO4)3
a: 10.4289
b: 10.4289
c: 10.4289
alpha: 90
beta: 90
gamma: 90
cell_volume: 1134.267
crystal_density: 2.615
atoms_sites: ["K1", "K2", "Ca1", "Ca2", "S1", "O1", "O2", "O3", "O4"]
atoms_x: 4MoxAIAsAwDQJRQAUOsjABDsDQDwRxMAACcGAOA+DgDALxAA
atoms_y: 4MoxAIAsAwDQJRQAUOsjACDdFgDQHhEAgK0TAMCQHQDAXRkA
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Phase transitions in langbeinites I: Crystal chemistry
 and structures of K-double sulfates of the langbeinite
 type M2++K2(SO4)3, M++=Mg,Ni,Co,Zn,Ca
 Sample: K2Ca2(SO4)3, T = 260 C

qdat:
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formula: Be2 Si O4
compound: <missing>
formula_title: <missing>
a: 12.4704
b: 12.4704
c: 8.2504
alpha: 90
beta: 90
gamma: 120
cell_volume: 1111.134
crystal_density: 2.962
atoms_sites: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4"]
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atoms_aniso_u23: AAUAAND9//+YAwAA0AIAAGD6///QAgAAOAQAAA==
pub_title:
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 1 bar

qdat:
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formula: Be2 Si O4
compound: <missing>
formula_title: <missing>
a: 12.437
b: 12.437
c: 8.228
alpha: 90
beta: 90
gamma: 120
cell_volume: 1102.189
crystal_density: 2.986
atoms_sites: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4"]
atoms_x: kLkLADDiCwAw4gsAIM4MAEBWFAAwfQcAwGUHAA==
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 16 kbar

qdat:
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formula: Be2 Si O4
compound: <missing>
formula_title: <missing>
a: 12.397
b: 12.397
c: 8.207
alpha: 90
beta: 90
gamma: 120
cell_volume: 1092.316
crystal_density: 3.013
atoms_sites: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4"]
atoms_x: gN0LABDGCwDg5gsAAMsMADBhFAAwfQcAIG8HAA==
atoms_y: kOUMAJD+DABg7QwA0GYFAFBkFADQ0gwAYLsMAA==
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 36 kbar

qdat:
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formula: Be2 Si O4
compound: <missing>
formula_title: <missing>
a: 12.370
b: 12.370
c: 8.188
alpha: 90
beta: 90
gamma: 120
cell_volume: 1085.045
crystal_density: 3.033
atoms_sites: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4"]
atoms_x: QL4LAMDKCwDg5gsAcMkMAGBZFACwcAcAgHgHAA==
atoms_y: AMsMABDyDABg7QwAgGsFAIBcFAAgzgwA4McMAA==
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 49.5 kbar

qdat:
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formula: Be4 Si2 O9 H2
compound: <missing>
formula_title: <missing>
a: 8.7135
b: 15.268
c: 4.5683
alpha: 90
beta: 90
gamma: 90
cell_volume: 607.756
crystal_density: 2.604
atoms_sites: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4", "O-H1", "O-H2"]
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atoms_aniso_label: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4", "O-H1", "O-H2"]
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pub_title:
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 1 bar

qdat:
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formula: Be4 Si2 O9 H2
compound: <missing>
formula_title: <missing>
a: 8.641
b: 15.051
c: 4.5338
alpha: 90
beta: 90
gamma: 90
cell_volume: 589.646
crystal_density: 2.684
atoms_sites: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4", "O-H1", "O-H2"]
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atoms_y: gEUDAGCDDQBw7QYA4JoHAGCsAgCQswwAUIcjAABjLgBAlwUA
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pub_title:
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 23 kbar
 Note: x-coordinate of O2 altered

qdat:
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formula: Be4 Si2 O9 H2
compound: <missing>
formula_title: <missing>
a: 8.587
b: 14.912
c: 4.5901
alpha: 90
beta: 90
gamma: 90
cell_volume: 587.759
crystal_density: 2.692
atoms_sites: ["Be1", "Be2", "Si", "O1", "O2", "O3", "O4", "O-H1", "O-H2"]
atoms_x: MIQKAJAfFABg9RMAwAoSAACADADgPxIAAAAAAAAAAAAAAAAA
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pub_title:
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 41 kbar
 Note: y-coordinate of O3 altered

qdat:
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formula: Si O2
compound: <missing>
formula_title: <missing>
a: 4.1811
b: 4.1811
c: 2.6665
alpha: 90
beta: 90
gamma: 90
cell_volume: 46.615
crystal_density: 4.281
atoms_sites: ["Si", "O"]
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pub_title:
 High temperature X-ray study of single crystal stishovite
 synthesized with Li2WO4 as flux
 Sample: T = 27 C

qdat:
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formula: Mg Al2 O4
compound: <missing>
formula_title: <missing>
a: 8.0898
b: 8.0898
c: 8.0898
alpha: 90
beta: 90
gamma: 90
cell_volume: 529.436
crystal_density: 3.570
atoms_sites: ["MgA", "AlB", "O"]
atoms_x: IKEHAICEHgAQEhAA
atoms_y: IKEHAICEHgAQEhAA
atoms_z: IKEHAICEHgAQEhAA
atoms_occupancy: 0
atoms_u_iso: ILIAADCsAAC40wAA
atoms_aniso_label: ["MgA", "AlB", "O"]
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atoms_aniso_u13: AAAAANj6///Y+v//
atoms_aniso_u23: AAAAANj6///Y+v//
pub_title:
 High-pressure crystal chemistry of spinel (MgAl2O4)
 and magnetite (Fe3O4): comparisons with silicate spinels
 Sample: P = 0.001 kbar

qdat:
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formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3778
b: 8.3778
c: 8.3778
alpha: 90
beta: 90
gamma: 90
cell_volume: 588.017
crystal_density: 5.231
atoms_sites: ["FeA", "FeB", "O"]
atoms_x: IKEHAICEHgBgkA8A
atoms_y: IKEHAICEHgBgkA8A
atoms_z: IKEHAICEHgBgkA8A
atoms_occupancy: 0
atoms_u_iso: wHYAAJiKAACIkAAA
atoms_aniso_label: ["FeA", "FeB", "O"]
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pub_title:
 High-pressure crystal chemistry of spinel (MgAl2O4)
 and magnetite (Fe3O4): comparisons with silicate spinels
 Sample: P = 0.001 kbar

qdat:
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formula: Ni2 Si O4
compound: <missing>
formula_title: Ni2SiO4
a: 8.0454
b: 8.0454
c: 8.0454
alpha: 90
beta: 90
gamma: 90
cell_volume: 520.766
crystal_density: 5.343
atoms_sites: ["Ni", "Si", "O"]
atoms_x: oCUmAAAAAAAQhBYA
atoms_y: oCUmAAAAAAAQhBYA
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atoms_occupancy: 0
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pub_title:
 Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of
 temperature and heating duration
 Sample: T = 20 C

qdat:
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formula: Fe2 Si O4
compound: Synthetic
formula_title: <missing>
a: 8.2374
b: 8.2374
c: 8.2374
alpha: 90
beta: 90
gamma: 90
cell_volume: 558.947
crystal_density: 4.843
atoms_sites: ["Fe", "Si", "O"]
atoms_x: oCUmAAAAAACgUxYA
atoms_y: oCUmAAAAAACgUxYA
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atoms_occupancy: 0
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atoms_aniso_label: ["Fe", "Si", "O"]
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pub_title:
 Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of
 temperature and heating duration
 Sample: T = 20 C

qdat:
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formula: Ni2 Si O4
compound: <missing>
formula_title: Ni2SiO4
a: 8.0916
b: 8.0916
c: 8.0916
alpha: 90
beta: 90
gamma: 90
cell_volume: 529.789
crystal_density: 5.252
atoms_sites: ["Ni", "Si", "O"]
atoms_x: oCUmAAAAAADQfRYA
atoms_y: oCUmAAAAAADQfRYA
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atoms_occupancy: 0
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atoms_aniso_label: ["Ni", "Si", "O"]
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pub_title:
 Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of
 temperature and heating duration
 Sample: Duration time: 0-3 h

qdat:
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formula: Zr O2
compound: <missing>
formula_title: <missing>
a: 5.120
b: 5.216
c: 5.281
alpha: 90
beta: 99.01
gamma: 90
cell_volume: 139.294
crystal_density: 5.876
atoms_sites: ["Zr", "O1", "O2"]
atoms_x: IM8QAGBVBADwxhsA
atoms_y: MGkCAEC6FADwbS4A
atoms_z: YLsMAEChFADwoR0A
atoms_occupancy: 0
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 In situ determination of crystal structure for high pressure
 phase of ZrO2 using a diamond anvil and single crystal X-ray
 diffraction method
 Sample: P = 15 kbar

qdat:
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formula: Fe3 O4
compound: <missing>
pub_title: Crystal structure of magnetite under pressure Sample: P = 0.0001 GPa
formula_title: <missing>
a: 8.3949
b: 8.3949
c: 8.3949
alpha: 90
beta: 90
gamma: 90
cell_volume: 591.625
crystal_density: 5.199
atoms_sites: ["Fe", "Fe", "O"]
atoms_x: IKEHAICEHgDQjg8A
atoms_y: IKEHAICEHgDQjg8A
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qdat:
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formula: Al2 Be O4
compound: <missing>
formula_title: <missing>
a: 4.428
b: 9.415
c: 5.481
alpha: 90
beta: 90
gamma: 90
cell_volume: 228.501
crystal_density: 3.691
atoms_sites: ["Al1", "Al2", "Be", "O1", "O2", "O3"]
atoms_x: AAAAAGCuPACAahoAMDYwALDDDgAQrg8A
atoms_y: AAAAABCoEAAgrQUAEIYFAKBtGgDA7wkA
atoms_z: AAAAAEBCDwBAQg8AQEIPAEBCDwCg8AAA
atoms_occupancy: 0
atoms_u_iso: 6GwAAEhJAABIngAA2HIAALh+AAAIYQAA
atoms_aniso_label: ["Al1", "Al2", "Be", "O1", "O2", "O3"]
atoms_aniso_u11: mGwAAPhIAACYmQAAYJAAANCOAADgVgAA
atoms_aniso_u22: WHAAAChGAACAtgAAME0AAFBpAABAfgAA
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atoms_aniso_u13: kAsAAAAAAAAAAAAAAAAAAAAAAABYEQAA
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pub_title:
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 1 bar

qdat:
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formula: Si O2
compound: <missing>
formula_title: <missing>
a: 4.1773
b: 4.1773
c: 2.6655
alpha: 90
beta: 90
gamma: 90
cell_volume: 46.513
crystal_density: 4.290
atoms_sites: ["Si", "O"]
atoms_x: AAAAAJivEgA=
atoms_y: AAAAAJivEgA=
atoms_z: AAAAAAAAAAA=
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: ["Si", "O"]
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pub_title:
 Exploration of structure and bonding in stishovite with Fourier and
 Pseudoaton Refinement methods using single crystal and powder
 X-ray diffraction data
 Sample: IAM

qdat:
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formula: (Fe.19 Mg1.81) Si O4
compound: sample from San Carlos, Arizona
formula_title: <missing>
a: 4.7641
b: 10.2269
c: 5.9952
alpha: 90
beta: 90
gamma: 90
cell_volume: 292.098
crystal_density: 3.336
atoms_sites: ["FeM1", "MgM1", "FeM2", "MgM2", "Si", "O1", "O2", "O3"]
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atoms_u_iso: 0
atoms_aniso_label: ["FeM1", "MgM1", "FeM2", "MgM2", "Si", "O1", "O2", "O3"]
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pub_title:
 Site occupancies of minor elements in synthetic olivines as
 determined by channeling-enhanced X-ray emission

qdat:
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formula: Al2 Be O4
compound: <missing>
formula_title: <missing>
a: 4.424
b: 9.396
c: 5.471
alpha: 90
beta: 90
gamma: 90
cell_volume: 227.418
crystal_density: 3.708
atoms_sites: ["Al1", "Al2", "Be", "O1", "O2", "O3"]
atoms_x: AAAAAFC5PABQchoAIA8wAGDIDgCArA8A
atoms_y: AAAAAJCqEACQqwUA0H8FAKBtGgBw9AkA
atoms_z: AAAAAEBCDwBAQg8AQEIPAEBCDwCg8AAA
atoms_occupancy: 0
atoms_u_iso: SD8AAIgnAAAIVwAAOEUAAEBHAAAoSwAA
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 25 C

qdat:
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formula: Ca3 P2 O8
compound: <missing>
formula_title: <missing>
a: 5.2487
b: 5.2487
c: 18.6735
alpha: 90
beta: 90
gamma: 120
cell_volume: 445.512
crystal_density: 3.468
atoms_sites: ["Ca1", "Ca2", "P", "O1", "O2"]
atoms_x: AAAAAAAAAAAAAAAAAAAAABBK9v8=
atoms_y: AAAAAAAAAAAAAAAAAAAAAPC1CQA=
atoms_z: AAAAAEBtDABAuxgAsL4TAPBoGgA=
atoms_occupancy: 0
atoms_u_iso: UPUAAMjNAAB4jAAAIBEBALjTAAA=
atoms_aniso_label: ["Ca1", "Ca2", "P", "O1", "O2"]
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pub_title:
 Structure and crystal chemistry of a dense polymorph of
 tricalcium phosphate Ca3(PO4)2: a host to accommodate
 large lithophile elements in the Earth's mantle

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formula: Mn Ti O3
compound: <missing>
formula_title: <missing>
a: 5.205
b: 5.205
c: 13.700
alpha: 90
beta: 90
gamma: 120
cell_volume: 321.435
crystal_density: 4.675
atoms_sites: ["Mn", "Ti", "O"]
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pub_title:
 High-pressure phase transition in MnTiO3 from the ilmenite to the
 LiNbO3 structure
 Note: Represents the high pressure phase of pyrophanite
 Note: Sample synthesized at 60 kbar and 1300 C

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formula: K2 Mn2 S3 O12
compound: Synthetic
pub_title: The magnetic structure of the langbeinite K2Mn2(SO4)3
formula_title: <missing>
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formula: Mg Si O3
compound: Synthetic
pub_title: Single crystal X-ray diffraction study of MgSiO3 perovskite from 77 to 400 K Sample: Crystal 1
formula_title: <missing>
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formula: K2 Cd2 S3 O12
compound: <missing>
formula_title: K2Cd2(SO4)3
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b: 10.2643
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beta: 90
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cell_volume: 1081.404
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pub_title:
 Structure of cobalt doped K2Cd2(SO4)3 langbeinite at
 three temperatures above the P2_13-P2_12_12_1 phase transition,
 and a new trigger mechanism for the ferroelastic transformation
 Sample: T = 440 K

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formula: K2 Cd2 S3 O12
compound: <missing>
formula_title: K2Cd2(SO4)3
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pub_title:
 Structure of cobalt doped K2Cd2(SO4)3 langbeinite at
 three temperatures above the P2_13-P2_12_12_1 phase transition,
 and a new trigger mechanism for the ferroelastic transformation
 Sample: T = 540 K

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formula: K2 Cd2 S3 O12
compound: <missing>
formula_title: K2Cd2(SO4)3
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pub_title:
 Structure of cobalt doped K2Cd2(SO4)3 langbeinite at
 three temperatures above the P2_13-P2_12_12_1 phase transition,
 and a new trigger mechanism for the ferroelastic transformation
 Sample: T = 640 K

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formula: Mn Ti O3
compound: <missing>
pub_title: A new phase transition in MnTiO3: LiNbO3-perovskite structure Sample: P = 4.5 GPa
formula_title: MnTiO3
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formula: Cd Ge O3
compound: <missing>
formula_title: CdGeO3
a: 5.2114
b: 5.2608
c: 7.4263
alpha: 90
beta: 90
gamma: 90
cell_volume: 203.600
crystal_density: 7.602
atoms_sites: ["Cd", "Ge", "O1", "O2"]
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pub_title:
 CdGeO3-phase transformations at high pressure and temperature
 and structural refinement of the perovskite polymorph

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formula: Fe.992 Na.978 Si1.96 O6
compound: <missing>
pub_title: Magnetic order in acmite; NaFeSi2O6 Sample: T = 14 K
formula_title: <missing>
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b: 8.83
c: 5.30
alpha: 90
beta: 107.3
gamma: 90
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crystal_density: 3.516
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formula: Sc Al O3
compound: <missing>
pub_title: The thermal expansion of ScAlO3 - a silicate perovskite analogue Sample: T = 10 C
formula_title: ScAlO3
a: 4.9370
b: 5.2321
c: 7.2045
alpha: 90
beta: 90
gamma: 90
cell_volume: 186.099
crystal_density: 4.281
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formula: Co3 O4
compound: <missing>
formula_title: Co3O4
a: 8.0821
b: 8.0821
c: 8.0821
alpha: 90
beta: 90
gamma: 90
cell_volume: 527.925
crystal_density: 6.059
atoms_sites: ["Co", "Co", "O"]
atoms_x: IKEHAICEHgCwCBAA
atoms_y: IKEHAICEHgCwCBAA
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pub_title:
 High-temperature X-ray diffraction study of Co3O4:
 transition from normal to disordered spinel
 Sample: RUN I, T = 301 K

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formula: Mg Si O3
compound: <missing>
pub_title: High-pressure crystal chemistry of MgSiO3 perovskite Sample: P = .001a GPa
formula_title: <missing>
a: 4.7787
b: 4.9313
c: 6.9083
alpha: 90
beta: 90
gamma: 90
cell_volume: 162.795
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formula: Ca Ti Si O5
compound: <missing>
formula_title: <missing>
a: 7.0722
b: 8.7302
c: 6.5672
alpha: 90
beta: 113.840
gamma: 90
cell_volume: 370.875
crystal_density: 3.511
atoms_sites: ["Ca", "Ti", "Si", "O1", "O2A", "O2B", "O3A", "O3B"]
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pub_title:
 Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
 I. A high temperature X-ray diffraction study of the order parameter
 and transition mechanism
 Sample: T = 294 K

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formula: Mn S
compound: <missing>
pub_title: Static compression of alpha-MnS at 298 K to 21 GPa Sample: P = O GPa
formula_title: <missing>
a: 5.2245
b: 5.2245
c: 5.2245
alpha: 90
beta: 90
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cell_volume: 142.605
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formula: Mn O
compound: <missing>
pub_title: Pressure and temperature dependence of the elastic properties of synthetic MnO Sample: 1
formula_title: <missing>
a: 4.4449
b: 4.4449
c: 4.4449
alpha: 90
beta: 90
gamma: 90
cell_volume: 87.818
crystal_density: 5.365
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formula: (Ni Al2) O4
compound: <missing>
formula_title: NiAl2O4
a: 8.0452
b: 8.0452
c: 8.0452
alpha: 90
beta: 90
gamma: 90
cell_volume: 520.728
crystal_density: 4.507
atoms_sites: ["Ni", "Al", "Al", "Ni", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeANCODwA=
atoms_y: IKEHACChBwCAhB4AgIQeANCODwA=
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atoms_aniso_u23: 0
pub_title:
 Temperature dependence of the cation distribution in nickel
 aluminate (NiAl2O4) spinel: a powder XRD study
 Sample: quenched from 700 C, held for 43d, Bayerisheches Geoinstitut (Mo), Model 1

qdat:
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formula: (Mg.6 Fe.4) O
compound: <missing>
formula_title: <missing>
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pub_title:
 P-V-T equation of state of magnesiowustite (Mg0.6Fe0.4)O
 Sample: T = 300 deg C, P = .00 GPa
 rocksalt structure

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pub_title:
 A combined temperature dependent 57Fe Mossbauer and single crystal
 X-ray diffraction study of synthetic almandine: evidence for the
 Gol'danskii-Karyagin Effect
 Sample: T = 100 K

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pub_title:
 Neutron powder diffraction study of the akermanite-gehlenite
 solid solution series
 Sample: 25% Ak

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pub_title:
 Neutron powder diffraction study of the akermanite-gehlenite
 solid solution series
 Sample: 100% Ak

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formula: (Fe5.003 Ni3.997) S8
compound: <missing>
formula_title: <missing>
a: 10.139
b: 10.139
c: 10.139
alpha: 90
beta: 90
gamma: 90
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pub_title:
 Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and
 temperature and kinetics of the cation exchange reaction
 Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 293 K, P = 0 GPa
 Note: structure was not refined in this study

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formula: Mg.338 Si.193 O H.533
compound: <missing>
pub_title: Phase E: A high pressure hydrous silicate with unique crystal chemistry Sample: 1
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formula: Mg.361 Si.169 O H.603
compound: <missing>
pub_title: Phase E: A high pressure hydrous silicate with unique crystal chemistry Sample: 2
formula_title: <missing>
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formula: Mg2 Si O4
compound: <missing>
formula_title: <missing>
a: 5.6921
b: 11.460
c: 8.253
alpha: 90
beta: 90
gamma: 90
cell_volume: 538.355
crystal_density: 3.472
atoms_sites: ["MgM1", "MgM2", "MgM3", "Si", "O1", "O2", "O3", "O4"]
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pub_title:
 The effect of Fe on the crystal structure of wadsleyite
 beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40
 Sample: Fe00

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formula: Al Na3 F6
compound: <missing>
formula_title: <missing>
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c: 7.7769
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beta: 90.183
gamma: 90
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pub_title:
 Ferroelastic phase transition in cryolite, Na3AlF6, a mixed
 fluoride perovskite: high temperature single crystal X-ray
 diffraction study and symmetry analysis of the transition mechanism
 Sample: T = 295 K

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formula: (Fe.75 Cu.25) S2
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beta: 90
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pub_title:
 57Fe-Moessbauer spectra, electronic and crystal structure of members of the CuS2-FeS2
 solid solution series

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pub_title:
 57Fe-Moessbauer spectra, electronic and crystal structure of members of the CuS2-FeS2
 solid solution series

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formula: Ca Ti O3
compound: <missing>
pub_title: X-ray powder diffraction study of CaTiO3 perovskite at high temperatures Sample: T = 298 K
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formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
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c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/900, results from data collected at UCLA (CuKalpha radiation)

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formula: Zn Cr2 O4
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnCr2O4, results from data collected at UCLA (CuKalpha radiation)

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formula: Fe3 O4
compound: <missing>
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cell_volume: 592.069
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: Fe3O4, results from data collected at UCLA (CuKalpha radiation)

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formula: Mg Cr2 O4
compound: <missing>
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c: 8.3341
alpha: 90
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/900, results from data collected at BGI (MoKalpha1) radiation)

qdat:
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formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
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b: 8.3342
c: 8.3342
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.884
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/1100, results from data collected at BGI (MoKalpha1) radiation)

qdat:
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formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3339
b: 8.3339
c: 8.3339
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.822
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
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atoms_y: IKEHAICEHgBg9A8A
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/1300, results from data collected at BGI (MoKalpha1) radiation)

qdat:
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formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
atoms_sites: ["ZnT", "CrM", "O"]
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnCr2O4, results from data collected at BGI (MoKalpha1) radiation)

qdat:
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formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3970
b: 8.3970
c: 8.3970
alpha: 90
beta: 90
gamma: 90
cell_volume: 592.069
crystal_density: 5.195
atoms_sites: ["FeT", "FeM", "O"]
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atoms_z: IKEHAICEHgCAkw8A
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: Fe3O4, results from data collected at BGI (MoKalpha1) radiation)

qdat:
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formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3341
b: 8.3341
c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
atoms_x: IKEHAICEHgAg7g8A
atoms_y: IKEHAICEHgAg7g8A
atoms_z: IKEHAICEHgAg7g8A
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: 2B model, MgCr2O4/900


formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
atoms_sites: ["ZnT", "CrM", "O"]
atoms_x: IKEHAICEHgDQ8g8A
atoms_y: IKEHAICEHgDQ8g8A
atoms_z: IKEHAICEHgDQ8g8A
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atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: 2B model, ZnCr2O4

qdat:
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formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3970
b: 8.3970
c: 8.3970
alpha: 90
beta: 90
gamma: 90
cell_volume: 592.069
crystal_density: 5.195
atoms_sites: ["FeT", "FeM", "O"]
atoms_x: IKEHAICEHgDwkQ8A
atoms_y: IKEHAICEHgDwkQ8A
atoms_z: IKEHAICEHgDwkQ8A
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: 2B model, Fe3O4


formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3341
b: 8.3341
c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
atoms_x: IKEHAICEHgDw9Q8A
atoms_y: IKEHAICEHgDw9Q8A
atoms_z: IKEHAICEHgDw9Q8A
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atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: 1B model, MgCr2O4/900


formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
atoms_sites: ["ZnT", "CrM", "O"]
atoms_x: IKEHAICEHgBQ/w8A
atoms_y: IKEHAICEHgBQ/w8A
atoms_z: IKEHAICEHgBQ/w8A
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atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: 1B model, ZnCr2O4


formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3970
b: 8.3970
c: 8.3970
alpha: 90
beta: 90
gamma: 90
cell_volume: 592.069
crystal_density: 5.195
atoms_sites: ["FeT", "FeM", "O"]
atoms_x: IKEHAICEHgBwng8A
atoms_y: IKEHAICEHgBwng8A
atoms_z: IKEHAICEHgBwng8A
atoms_occupancy: 0
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atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: 1B model, Fe3O4


formula: Zn Al2 O4
compound: <missing>
formula_title: <missing>
a: 8.0865
b: 8.0865
c: 8.0865
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.788
crystal_density: 4.606
atoms_sites: ["ZnT", "AlM", "O"]
atoms_x: IKEHAICEHgBQGBAA
atoms_y: IKEHAICEHgBQGBAA
atoms_z: IKEHAICEHgBQGBAA
atoms_occupancy: 0
atoms_u_iso: cDUAAIAvAABIPwAA
atoms_aniso_label: "<missing>"
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: 900, UCLA (CuKalpha radiation)

qdat:
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formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3341
b: 8.3341
c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
atoms_x: IKEHAICEHgAg7g8A
atoms_y: IKEHAICEHgAg7g8A
atoms_z: IKEHAICEHgAg7g8A
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/900, MoKalpha1 radiation


formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
atoms_sites: ["ZnT", "CrM", "O"]
atoms_x: IKEHAICEHgDw9Q8A
atoms_y: IKEHAICEHgDw9Q8A
atoms_z: IKEHAICEHgDw9Q8A
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnCr2O4, MoKalpha1 radiation


formula: Zn Al2 O4
compound: <missing>
formula_title: <missing>
a: 8.0865
b: 8.0865
c: 8.0865
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.788
crystal_density: 4.606
atoms_sites: ["ZnT", "AlM", "O"]
atoms_x: IKEHAICEHgDQJBAA
atoms_y: IKEHAICEHgDQJBAA
atoms_z: IKEHAICEHgDQJBAA
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atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnAl2O4/900, MoKalpha1 radiation

qdat:
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formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3341
b: 8.3341
c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
atoms_x: IKEHAICEHgAg7g8A
atoms_y: IKEHAICEHgAg7g8A
atoms_z: IKEHAICEHgAg7g8A
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/900, BGI (Mo radiation)


formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
atoms_sites: ["ZnT", "CrM", "O"]
atoms_x: IKEHAICEHgDw9Q8A
atoms_y: IKEHAICEHgDw9Q8A
atoms_z: IKEHAICEHgDw9Q8A
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnCr2O4, BGI (Mo radiation)


formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3341
b: 8.3341
c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
atoms_x: IKEHAICEHgBw6Q8A
atoms_y: IKEHAICEHgBw6Q8A
atoms_z: IKEHAICEHgBw6Q8A
atoms_occupancy: 0
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/900, UCLA (Cu radiation)


formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
atoms_sites: ["ZnT", "CrM", "O"]
atoms_x: IKEHAICEHgDgABAA
atoms_y: IKEHAICEHgDgABAA
atoms_z: IKEHAICEHgDgABAA
atoms_occupancy: 0
atoms_u_iso: aD0AAKAjAABYOQAA
atoms_aniso_label: "<missing>"
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnCr2O4, original background


formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3970
b: 8.3970
c: 8.3970
alpha: 90
beta: 90
gamma: 90
cell_volume: 592.069
crystal_density: 5.195
atoms_sites: ["FeT", "FeM", "O"]
atoms_x: IKEHAICEHgBgkA8A
atoms_y: IKEHAICEHgBgkA8A
atoms_z: IKEHAICEHgBgkA8A
atoms_occupancy: 0
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atoms_aniso_label: "<missing>"
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: Fe3O4, original background


formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3341
b: 8.3341
c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
atoms_x: IKEHAICEHgDw9Q8A
atoms_y: IKEHAICEHgDw9Q8A
atoms_z: IKEHAICEHgDw9Q8A
atoms_occupancy: 0
atoms_u_iso: ME0AAHA1AAAoSwAA
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/900, original background less 7 to 18 degrees 2 theta


formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
atoms_sites: ["ZnT", "CrM", "O"]
atoms_x: IKEHAICEHgCA9w8A
atoms_y: IKEHAICEHgCA9w8A
atoms_z: IKEHAICEHgCA9w8A
atoms_occupancy: 0
atoms_u_iso: aD0AAJgrAAAAXwAA
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnCr2O4, original background less 7 to 18 degrees 2 theta


formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.327
atoms_sites: ["FeT", "FeM", "O"]
atoms_x: IKEHAICEHgAQlQ8A
atoms_y: IKEHAICEHgAQlQ8A
atoms_z: IKEHAICEHgAQlQ8A
atoms_occupancy: 0
atoms_u_iso: KEsAAOBqAADYcgAA
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: Fe3O4, original background less 7 to 18 degrees 2 theta


formula: Mg Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3341
b: 8.3341
c: 8.3341
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.863
crystal_density: 4.413
atoms_sites: ["MgT", "CrM", "O"]
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: MgCr2O4/900, background subtracted


formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3271
b: 8.3271
c: 8.3271
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.406
crystal_density: 5.369
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnCr2O4, background subtracted


formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3970
b: 8.3970
c: 8.3970
alpha: 90
beta: 90
gamma: 90
cell_volume: 592.069
crystal_density: 5.195
atoms_sites: ["FeT", "FeM", "O"]
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: Fe2O4, background subtracted


formula: Zn Al2 O4
compound: <missing>
formula_title: <missing>
a: 8.0865
b: 8.0865
c: 8.0865
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.788
crystal_density: 4.606
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: ZnAl2O4/900, original background

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formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3970
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cell_volume: 592.069
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pub_title:
 Crystal structures and cation distributions in simple spinels from powder XRD
 structural refinements: MgCr2O4, ZnCr2O4, Fe3O4 and the temperature dependence
 of the cation distribution in ZnAl2O4
 Sample: Fe3O4, preferred values of spinel structure parameters


formula: Mg2 (Al4 Si5) O18
compound: <missing>
formula_title: <missing>
a: 9.7815
b: 9.7815
c: 9.3537
alpha: 90
beta: 90
gamma: 120
cell_volume: 775.042
crystal_density: 2.507
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pub_title:
 Structural chemistry of synthetic cordierite: evidence for solid solutions
 and disordered compositional domains in Bi-flux-grown Mg-cordierites
 Sample: Crystallized from glass at 1050 degrees C for 18 hours
 Note: tetrahedral site occupancies are assumed, not refined

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formula: Mg2 (Al4 Si5) O18 Bi.168
compound: <missing>
formula_title: <missing>
a: 9.7850
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beta: 90
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pub_title:
 Structural chemistry of synthetic cordierite: evidence for solid solutions
 and disordered compositional domains in Bi-flux-grown Mg-cordierites
 Sample: Synthesized in 2 at% bismuth oxide flux at 1000 C for 12 hours
 Note: tetrahedral site occupancies are assumed, not refined

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formula: Cr2 Si O4
compound: <missing>
formula_title: Cr2SiO4
a: 5.702
b: 11.169
c: 9.593
alpha: 90
beta: 90
gamma: 90
cell_volume: 610.936
crystal_density: 4.263
atoms_sites: ["Cr", "Si", "O"]
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pub_title:
 Structure of Cr2SiO4 and possible metal-metal interactions in crystal and melt
 Sample: P3A, quenched from 37 kbar and 1600 deg C

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formula: Fe3.3 Al1.7 Si3 O12
compound: <missing>
formula_title: <missing>
a: 11.5546
b: 11.5546
c: 11.5546
alpha: 90
beta: 90
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cell_volume: 1542.640
crystal_density: 4.361
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pub_title:
 A crystallographic and Mossbauer spectroscopy study of Fe3Al2Si3O12-Fe3Fe2Si3O12,
 (Almandine-"Skiagite") and Ca3Fe2Si3O12-Fe3Fe2Si3O12 (Andradite-"Skiagite") garnet solid solutions
 Sample: alm85

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formula: Fe3.08 Ca1.92 Si3 O12
compound: <missing>
formula_title: <missing>
a: 11.8568
b: 11.8568
c: 11.8568
alpha: 90
beta: 90
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pub_title:
 A crystallographic and Mossbauer spectroscopy study of Fe3Al2Si3O12-Fe3Fe2Si3O12,
 (Almandine-"Skiagite") and Ca3Fe2Si3O12-Fe3Fe2Si3O12 (Andradite-"Skiagite") garnet solid solutions
 Sample: and36,

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formula: Si O2
compound: <missing>
formula_title: SiO2
a: 8.6557
b: 8.6557
c: 4.7702
alpha: 90
beta: 90
gamma: 90
cell_volume: 357.389
crystal_density: 2.233
atoms_sites: ["Si", "O1", "O2"]
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pub_title:
 Framework silica structures generated using simulated annealing
 with a potential energy function based on an H6Si2O7 molecule
 Sample: 1

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formula: Al2 Fe.2 Zn.8 O4
compound: <missing>
formula_title: <missing>
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b: 8.1007
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beta: 90
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atoms_aniso_u23: 0
pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 0.2, annealed at 725 degrees C for 48 hours, then quenched

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formula: Al2 Fe.4 Zn.6 O4
compound: <missing>
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pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 0.4, annealed at 725 degrees C for 48 hours, then quenched

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formula: Al2 Fe.6 Zn.4 O4
compound: <missing>
formula_title: <missing>
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b: 8.1288
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beta: 90
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pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 0.6, annealed at 725 degrees C for 48 hours, then quenched

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formula: (Al2 Fe) O4
compound: <missing>
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pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 1.0, annealed at 725 degrees C for 48 hours, then quenched

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b: 8.1008
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pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 0.2, annealed at 1075 degrees C for 48 hours, then quenched

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formula_title: <missing>
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beta: 90
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pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 0.4, annealed at 1075 degrees C for 48 hours, then quenched

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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 0.6, annealed at 1075 degrees C for 48 hours, then quenched

qdat:
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formula: (Al2 Fe) O4
compound: <missing>
formula_title: <missing>
a: 8.1546
b: 8.1546
c: 8.1546
alpha: 90
beta: 90
gamma: 90
cell_volume: 542.261
crystal_density: 4.258
atoms_sites: ["AlT", "FeT", "AlM", "FeM", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeAFAYEAA=
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atoms_aniso_u23: 0
pub_title:
 Powder XRD structure refinements and 57Fe Mossbauer effect study
 of synthetic Zn1-xFexAl2O4 (o<x<=1) spinels annealed at different temperatures
 Sample: 1.0, annealed at 1075 degrees C for 48 hours, then quenched

qdat:
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formula: Fe2.667 O4
compound: <missing>
formula_title: <missing>
a: 8.33
b: 8.33
c: 8.33
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.010
crystal_density: 4.894
atoms_sites: ["Fe-oct", "Fe-tet", "O"]
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atoms_y: gIQeACChBwBAQg8A
atoms_z: gIQeACChBwBAQg8A
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pub_title:
 The infrared dielectric properties of maghemite, gamma-Fe2O3,
 from reflectance measurement on pressed powders
 Sample: a) idealized

qdat:
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formula: Fe2.667 O4
compound: <missing>
formula_title: <missing>
a: 8.33
b: 8.33
c: 8.33
alpha: 90
beta: 90
gamma: 90
cell_volume: 578.010
crystal_density: 4.894
atoms_sites: ["Fe-oct1", "Fe-oct2", "Fe-tet", "O1", "O2"]
atoms_x: 4Gc1ACChBwCAhB4AIKEHAKAlJgA=
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pub_title:
 The infrared dielectric properties of maghemite, gamma-Fe2O3,
 from reflectance measurement on pressed powders
 Sample: b) idealized

qdat:
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formula: Ca.24 Fe1.59 Mn.039 Mg1.119 Al1.99 Cr.01 Ti.01 Si3 O12
compound: metasedimentary rocks of the Ivrea-Verbano Zone, Italy
formula_title: <missing>
a: 11.533
b: 11.533
c: 11.533
alpha: 90
beta: 90
gamma: 90
cell_volume: 1534.005
crystal_density: 3.972
atoms_sites: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "CrY", "TiY", "SiZ", "O"]
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atoms_aniso_u23: AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADo6v//
pub_title:
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample MP14

qdat:
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formula: (Ca.51 Fe1.431 Mn.039 Mg1.02) Al2 Si3 O12
compound: metasedimentary rocks of the Ivrea-Verbano Zone, Italy
formula_title: <missing>
a: 11.565
b: 11.565
c: 11.565
alpha: 90
beta: 90
gamma: 90
cell_volume: 1546.810
crystal_density: 3.929
atoms_sites: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "SiZ", "O"]
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pub_title:
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample MP18

qdat:
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formula: Ca.51 Fe1.56 Mn.039 Mg.921 (Al1.99 Ti.01) Si3 O12
compound: metasedimentary rocks of the Ivrea-Verbano Zone, Italy
formula_title: <missing>
a: 11.571
b: 11.571
c: 11.571
alpha: 90
beta: 90
gamma: 90
cell_volume: 1549.219
crystal_density: 3.966
atoms_sites: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "TiY", "SiZ", "O"]
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atoms_aniso_label: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "TiY", "SiZ", "O"]
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pub_title:
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample MP12

qdat:
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formula: Ca1.389 Fe.469 Mn.009 Mg1.14 Al1.99 Si3 O12
compound: <missing>
formula_title: <missing>
a: 11.663
b: 11.663
c: 11.663
alpha: 90
beta: 90
gamma: 90
cell_volume: 1586.466
crystal_density: 3.684
atoms_sites: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "Fe3+Y", "SiZ", "O"]
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pub_title:
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Sample: SBB

qdat:
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formula: Ca2.139 Fe.849 Mn.039 Mg.09 Al1.87 Ti.01 Si3 O12
compound: Voltri, Liguria, Italy
formula_title: <missing>
a: 11.787
b: 11.787
c: 11.787
alpha: 90
beta: 90
gamma: 90
cell_volume: 1637.608
crystal_density: 3.769
atoms_sites: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "Fe3+Y", "TiY", "SiZ", "O"]
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atoms_u_iso: wHYAAMB2AADAdgAAwHYAABBZAAAQWQAAEFkAAFhDAAD4ZgAA
atoms_aniso_label: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "Fe3+Y", "TiY", "SiZ", "O"]
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atoms_aniso_u23: AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADwCgAA
pub_title:
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample VOL

qdat:
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formula: Ca2.889 Fe.949 Mn.039 Al Ti.12 Si3 O12
compound: Bric Canizzi, Liguria, Italy
formula_title: <missing>
a: 11.967
b: 11.967
c: 11.967
alpha: 90
beta: 90
gamma: 90
cell_volume: 1713.783
crystal_density: 3.720
atoms_sites: ["CaX", "Fe2+X", "Mn2+X", "AlY", "Fe3+Y", "Fe2+Y", "TiY", "SiZ", "O"]
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atoms_aniso_label: ["CaX", "Fe2+X", "Mn2+X", "AlY", "Fe3+Y", "Fe2+Y", "TiY", "SiZ", "O"]
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pub_title:
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample BRIC

qdat:
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formula: Ca2.901 Fe.22 Mn.009 Mg.06 Al1.81 Ti.01 Si3 O12
compound: Val di Fassa, Italy
formula_title: <missing>
a: 11.871
b: 11.871
c: 11.871
alpha: 90
beta: 90
gamma: 90
cell_volume: 1672.869
crystal_density: 3.622
atoms_sites: ["CaX", "Fe2+X", "Mn2+X", "MgX", "AlY", "Fe3+Y", "TiY", "SiZ", "O"]
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atoms_aniso_u23: AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYCwAA
pub_title:
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample GRO

qdat:
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formula: Mg O2 H2
compound: <missing>
formula_title: <missing>
a: 3.14979
b: 3.14979
c: 4.7702
alpha: 90
beta: 90
gamma: 120
cell_volume: 40.986
crystal_density: 2.363
atoms_sites: ["Mg", "O", "H"]
atoms_x: AAAAAFVYFABVWBQA
atoms_y: AAAAAKuwKACrsCgA
atoms_z: AAAAADByDQAgNRkA
atoms_occupancy: 0
atoms_u_iso: KFUAACBTAAAAEnoA
atoms_aniso_label: ["H"]
atoms_aniso_u11: AI8CAA==
atoms_aniso_u22: AI8CAA==
atoms_aniso_u33: WKIAAA==
atoms_aniso_u12: gEcBAA==
atoms_aniso_u13: AAAAAA==
atoms_aniso_u23: AAAAAA==
pub_title:
 Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa:
 a powder neutron diffraction study
 Sample: at P = 0.0001 GPa

qdat:
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formula: Ca Fe3 Ti4 O12
compound: <missing>
pub_title: High-pressure perovskites on the join CaTiO3-FeTiO3
formula_title: CaFe3Ti4O12
a: 7.46718
b: 7.46718
c: 7.46718
alpha: 90
beta: 90
gamma: 90
cell_volume: 416.361
crystal_density: 4.715
atoms_sites: ["Ca", "Fe", "Ti", "O"]
atoms_x: AAAAAAAAAABAQg8AAAAAAA==
atoms_y: AAAAAICEHgBAQg8AsGASAA==
atoms_z: AAAAAICEHgBAQg8AUGgLAA==
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
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qdat:
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formula: Fe Ti O3
compound: <missing>
pub_title: High-pressure perovskites on the join CaTiO3-FeTiO3
formula_title: FeTiO3
a: 5.12334
b: 5.12334
c: 13.76020
alpha: 90
beta: 90
gamma: 120
cell_volume: 312.796
crystal_density: 4.833
atoms_sites: ["Fe", "Ti", "O"]
atoms_x: AAAAAAAAAACQvQIA
atoms_y: AAAAAAAAAABgCBUA
atoms_z: 8IURAAAAAACQ6QMA
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
qdat:
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formula: Si3 Na2 O7
compound: <missing>
pub_title: Soidium trisilicate: A new high-pressure silicate structure (Na2Si[Si2O7])
formula_title: Na2SiSi2O7
a: 8.922
b: 4.8490
c: 11.567
alpha: 90
beta: 102.64
gamma: 90
cell_volume: 488.293
crystal_density: 3.295
atoms_sites: ["Si1", "Si2", "Na", "O1", "O2", "O3", "O4"]
atoms_x: qPAbAEBCDwDQAwkAgAUWAHBHFgCI8hYAAAAAAA==
atoms_y: oF0RAEBCDwDw/REAoGoiAHDiAgDAahYAoIMnAA==
atoms_z: OAcHAICEHgBwLwsAaL0HACAuAgBABhkAQEIPAA==
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: ["Si1", "Si2", "Na", "O1", "O2", "O3", "O4"]
atoms_aniso_u11: KFUAABBUAAAgSAEAkH4AALh5AACYbAAAkNgAAA==
atoms_aniso_u22: WC8AAIAvAADogAAAwEQAAFBBAAAIYQAAoFAAAA==
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atoms_aniso_u23: GPz//+gDAACw4f//wP7//0jq//8QHQAAAAAAAA==
qdat:
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formula: K Al Si3 O8
compound: <missing>
pub_title: Characterization of lattice strain induced by neutron irradiation Sample: Unirradiated
formula_title: <missing>
a: 8.58804
b: 13.00492
c: 7.19238
alpha: 90
beta: 116.026
gamma: 90
cell_volume: 721.836
crystal_density: 2.561
atoms_sites: ["K", "Al1", "Si1", "Si2", "OA1", "OA2", "OB", "OC", "OD"]
atoms_x: AEkRAKCMAACgjAAAYDMrAAAAAACAnyYAsLMyAMA4AgBQHQsA
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formula: K Cu F3
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pub_title: A structural phase-transition in K(Mg1-xCux)F3 perovskite Sample: x = 1.000
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formula: K (Cu.95 Mg.05) F3
compound: <missing>
pub_title: A structural phase-transition in K(Mg1-xCux)F3 perovskite Sample: x = 0.950
formula_title: KMg.05Cu.95F3
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formula: K (Cu.575 Mg.425) F3
compound: <missing>
pub_title: A structural phase-transition in K(Mg1-xCux)F3 perovskite Sample: x = 0.575
formula_title: KMg.425Cu.575F3
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formula: K Mg F3
compound: <missing>
pub_title: A structural phase-transition in K(Mg1-xCux)F3 perovskite Sample: x = 0.000
formula_title: KMgF3
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formula: Na Cl
compound: <missing>
formula_title: <missing>
a: 5.5937
b: 5.5937
c: 5.5937
alpha: 90
beta: 90
gamma: 90
cell_volume: 175.024
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pub_title:
 Thermal expansion of alkali halides at high pressure: NaCl as an example
 Sample: T = 50 K, Molar volume = 26.35 cc/mol

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formula: Mg3.47 Si2 (O8 H)
compound: Synthetic
formula_title: <missing>
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b: 11.546
c: 8.247
alpha: 90
beta: 90
gamma: 90
cell_volume: 539.230
crystal_density: 3.320
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pub_title:
 Structure and crystal chemistry of hydrous wadsleyite, Mg1.75SiH0.5O4:
 possible hydrous magnesium silicate in the mantle transition zone

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formula: Co2 Si O4
compound: <missing>
formula_title: <missing>
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c: 6.0041
alpha: 90
beta: 90
gamma: 90
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crystal_density: 4.713
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pub_title:
 Rietveld refinement study of the cation distribution in (Co, Mg)-olivine
 solid solution
 Sample: M00

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formula: (Co Mg) Si O4
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pub_title:
 Rietveld refinement study of the cation distribution in (Co, Mg)-olivine
 solid solution
 Sample: M502

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formula: Mg2 Si O4
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pub_title:
 Rietveld refinement study of the cation distribution in (Co, Mg)-olivine
 solid solution
 Sample: MR100

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formula: (Co Mg) Si O4
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pub_title:
 Rietveld refinement study of the cation distribution in (Co, Mg)-olivine
 solid solution
 Sample: M501

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formula: Al P O4
compound: <missing>
formula_title: <missing>
a: 4.9438
b: 4.9438
c: 10.9498
alpha: 90
beta: 90
gamma: 120
cell_volume: 231.771
crystal_density: 2.621
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pub_title:
 The temperature dependence of the crystal structure of berlinite,
 a quartz-type form of AlPO4
 Sample: T = 25 C

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formula: K (Al Si3) O9 H2
compound: <missing>
formula_title: <missing>
a: 5.3348
b: 5.3348
c: 7.7057
alpha: 90
beta: 90
gamma: 120
cell_volume: 189.924
crystal_density: 2.591
atoms_sites: ["K", "Al", "Si", "O1", "O2", "Wat"]
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pub_title:
 Synthesis, structure, thermodynamic properties, and stability
 relations of K-cymrite, K[AlSi3O8].H2O

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formula: Ca2 Mg Si2 O7
compound: <missing>
formula_title: <missing>
a: 7.8338
b: 7.8338
c: 5.0082
alpha: 90
beta: 90
gamma: 90
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crystal_density: 2.946
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pub_title:
 Structural change associated with the incommensurate-normal phase transition
 in akermanite, Ca2MgSi2O7, at high pressure
 Sample: P = 0.0 GPa

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formula: Ca2 Ti Si O6
compound: <missing>
pub_title: Structural variations in Ca(TixSi1-x)O3 perovskites (1>x>0.65) and the ordered phase Ca2TiSiO6
formula_title: Ca2TiSiO6
a: 7.410
b: 7.410
c: 7.410
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beta: 90
gamma: 90
cell_volume: 406.869
crystal_density: 4.116
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formula: W
compound: <missing>
pub_title: Thermal expansion of periclase (MgO) and tungsten (W) to melting temperatures Sample: T = 298 K
formula_title: <missing>
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b: 3.1648
c: 3.1648
alpha: 90
beta: 90
gamma: 90
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formula: Zn Cr2 S4
compound: <missing>
formula_title: <missing>
a: 9.9736
b: 9.9736
c: 9.9736
alpha: 90
beta: 90
gamma: 90
cell_volume: 992.101
crystal_density: 3.986
atoms_sites: ["Zn", "Cr", "S"]
atoms_x: IKEHAICEHgDw1w8A
atoms_y: IKEHAICEHgDw1w8A
atoms_z: IKEHAICEHgDw1w8A
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atoms_aniso_u13: AAAAAEABAABQ+///
atoms_aniso_u23: AAAAAEABAABQ+///
pub_title:
 On the amorphisation of ZnCr2S4 spinel under high pressure:
 x-ray diffraction studies
 Sample: P = 0 GPa

qdat:
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formula: Al2 Si O5
compound: <missing>
formula_title: <missing>
a: 7.4857
b: 7.6750
c: 5.7751
alpha: 90
beta: 90
gamma: 90
cell_volume: 331.795
crystal_density: 3.244
atoms_sites: ["Al1", "Al2", "Si", "OA", "OB", "OC", "OD"]
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pub_title:
 Compressibility and crystal structure of sillimanite, Al2SiO5, at high pressure
 Sample: P = 0.00 GPa

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formula: Mn O2 D2
compound: <missing>
formula_title: <missing>
a: 3.318
b: 3.318
c: 4.717
alpha: 90
beta: 90
gamma: 120
cell_volume: 44.973
crystal_density: 3.359
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pub_title:
 Pressure dependence of hydrogen bonding in metal deuteroxides:
 a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2.
 Sample: P = 0.0 GPa

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formula_title: Co(OD)2
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pub_title:
 Pressure dependence of hydrogen bonding in metal deuteroxides:
 a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2.
 Sample: P = 0.0 GPa

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pub_title:
 Structural control of polyhedral compression in synthetic braunite,
 Mn2+Mn3+6O8SiO4
 Sample in air: P = 0.0001 GPa

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formula: Al P O4
compound: <missing>
pub_title: Structural properties of alpha-berlinite (AlPO4) Sample: V = 77.16, theoretical
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formula: Na.5 Fe2 (Si3.464 Al.536) O12 H2
compound: <missing>
formula_title: <missing>
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beta: 101.0
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pub_title:
 Polarized EXAFS, distance-valence least-squares modelling (DVLS),
 and quantitative texture analysis approaches to the structural
 refinement of Garfield nontronite

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formula: K2 Cd Si O4
compound: <missing>
formula_title: K2CdSiO4
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beta: 90
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pub_title:
 Transformations of the stuffed cristobalites, K2MSiO4,
 M = Mg, Zn, Co, Cd, with temperature and composition

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formula: Sc Al O3
compound: <missing>
pub_title: High pressure study of ScAlO3 perovskite Sample: P = 0.0 GPa
formula_title: ScAlO3
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formula: Mn5 Si3 O12
compound: <missing>
formula_title: <missing>
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b: 11.788
c: 11.788
alpha: 90
beta: 90
gamma: 90
cell_volume: 1638.024
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pub_title:
 High pressure single-crystal synthesis, structure and compressibility
 of the garnet Mn2+3Mn3+2[SiO4]3
 Sample: T = 100 K

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formula: Mn5 Si3 O12
compound: <missing>
formula_title: <missing>
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pub_title:
 High pressure single-crystal synthesis, structure and compressibility
 of the garnet Mn2+3Mn3+2[SiO4]3
 Sample: T = 298 K

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formula: Fe
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pub_title: Thermal equation of iron and Fe0.91Si0.09 Sample: P = 0.0 GPa, T = 298 K, prior to experiment
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formula: (Fe.91 Si.09)
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pub_title: Thermal equation of iron and Fe0.91Si0.09 Sample: P = 0.0 GPa, T = 298 K, prior to the experiment
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formula: Fe.23 Mg.7 Al1.971 O4
compound: Synthetic
formula_title: <missing>
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b: 8.0670
c: 8.0670
alpha: 90
beta: 90
gamma: 90
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crystal_density: 3.720
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pub_title:
 Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4
 synthetic spinel by in situ neutron powder diffraction
 Sample: T = 300 K

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formula: Na.45 La.34 Th.13 Ti O3
compound: <missing>
formula_title: <missing>
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beta: 90
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pub_title:
 Solid solubility in the system NaLREETi2O6 - ThTi2O6
 (LREE, light rare-earth elements): experimental and analytical data

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formula: Th Ti2 O6
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pub_title:
 Solid solubility in the system NaLREETi2O6 - ThTi2O6
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formula: Cr2 Si O4
compound: <missing>
formula_title: Cr2SiO4
a: 5.7005
b: 11.1651
c: 9.5847
alpha: 90
beta: 90
gamma: 90
cell_volume: 610.034
crystal_density: 4.270
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pub_title:
 High-pressure crystal chemistry of chromous orthosilicate, Cr2SiO4.
 A single-crystal X-ray diffraction and electronic absorption
 spectroscopy study
 Sample in air: P = 0.0001 GPa

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formula: Ca S O6 D4
compound: <missing>
formula_title: <missing>
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b: 15.2074
c: 6.5277
alpha: 90
beta: 118.494
gamma: 90
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pub_title:
 Temperature evolution between 50 K and 320 K of the
 thermal expansion tensor of gypsum derived from neutron powder
 diffraction data
 Sample: T = 320 K

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formula: Co2 (Al4 Si5) O18
compound: <missing>
pub_title: Structural and magnetic properties of Co2Al4Si5O18 and Mn2Al4Si5O18 cordierite
formula_title: Co2Al4Si5O18
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formula: Mg O
compound: <missing>
formula_title: <missing>
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b: 3.899
c: 3.899
alpha: 90
beta: 90
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pub_title:
 Study of laser heated iron using third generation synchrotron
 X-ray radiation facility with imaging plate at high pressures
 Sample: P = 61 GPa, T = 300 K

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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Study of laser heated iron using third generation synchrotron
 X-ray radiation facility with imaging plate at high pressures
 Sample: P = 61 GPa, T = 1550 K

qdat:
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formula: Ca Sn Si O5
compound: <missing>
formula_title: <missing>
a: 7.156
b: 8.875
c: 6.660
alpha: 90
beta: 113.38
gamma: 90
cell_volume: 388.244
crystal_density: 4.566
atoms_sites: ["Ca", "Sn", "Si", "O1", "O2", "O3"]
atoms_x: QEIPAICEHgDAxi0AwMYtAMC8NwBgsRYA
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atoms_aniso_u23: AAAAAAAAAAAAAAAAAAAAAPgWAADYCQAA
pub_title:
 An infrared spectroscopic and single-crystal X-ray study
 of malayaite, CaSnSiO5
 Sample: T = 300 K

qdat:
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formula: Fe
compound: <missing>
formula_title: <missing>
a: 2.347
b: 2.347
c: 3.797
alpha: 90
beta: 90
gamma: 120
cell_volume: 18.113
crystal_density: 10.240
atoms_sites: ["Fe"]
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pub_title:
 Study of laser heated iron using third generation synchrotron
 X-ray radiation facility with imaging plate at high pressures
 Sample: epsilon iron phase: P = 61 GPa, T = 300 K

qdat:
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formula: Fe
compound: <missing>
formula_title: <missing>
a: 2.346
b: 2.346
c: 3.808
alpha: 90
beta: 90
gamma: 120
cell_volume: 18.150
crystal_density: 10.219
atoms_sites: ["Fe"]
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atoms_aniso_u23: 0
pub_title:
 Study of laser heated iron using third generation synchrotron
 X-ray radiation facility with imaging plate at high pressures
 Sample epsilon iron phase: P = 61 GPa, T = 1550 K

qdat:
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formula: Mn O
compound: <missing>
formula_title: <missing>
a: 4.4459
b: 4.4459
c: 4.4459
alpha: 90
beta: 90
gamma: 90
cell_volume: 87.878
crystal_density: 5.362
atoms_sites: ["Mn", "O"]
atoms_x: AAAAAICEHgA=
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Room temperature compressibilities of MnO and CdO: further
 examination of the role of cation type in bulk modulus systematics
 Sample from Run #1: P = 0.00 GPa at beginning of experiment

qdat:
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formula: Cd O
compound: <missing>
formula_title: <missing>
a: 4.6963
b: 4.6963
c: 4.6963
alpha: 90
beta: 90
gamma: 90
cell_volume: 103.578
crystal_density: 8.235
atoms_sites: ["Cd", "O"]
atoms_x: AAAAAICEHgA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Room temperature compressibilities of MnO and CdO: further
 examination of the role of cation type in bulk modulus systematics
 Sample from Run #1: P = 0.00 GPa at beginning of experiment

qdat:
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formula: Ca Al4 Si2 O11
compound: <missing>
formula_title: CaAl4Si2O11
a: 5.4223
b: 5.4223
c: 12.7041
alpha: 90
beta: 90
gamma: 120
cell_volume: 323.476
crystal_density: 3.903
atoms_sites: ["Ca", "AlT", "SiM1", "AlM1", "AlM2", "O1", "O2", "O3"]
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atoms_aniso_label: ["Ca", "AlT", "SiM1", "AlM1", "AlM2", "O1", "O2", "O3"]
atoms_aniso_u11: uN0AADB6AAAolgAAKJYAANiQAAAQpAAAIP0AABDHAAA=
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pub_title:
 Structural characterisation of the high-pressure phase CaAl4Si2O11
 Note: Biso values altered to agree with the anisotropic values, as indicated
 by Ross Angel, March 2004

qdat:
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formula: Ca O
compound: <missing>
formula_title: <missing>
a: 4.815
b: 4.815
c: 4.815
alpha: 90
beta: 90
gamma: 90
cell_volume: 111.632
crystal_density: 3.337
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pub_title:
 High-temperature thermal expansion of lime, periclase,
 corundum and spinel
 Sample: PtRh10% heating wire, T = 298 K

qdat:
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formula: Mg O
compound: <missing>
formula_title: <missing>
a: 4.210
b: 4.210
c: 4.210
alpha: 90
beta: 90
gamma: 90
cell_volume: 74.618
crystal_density: 3.588
atoms_sites: ["Mg", "O"]
atoms_x: AAAAAICEHgA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 High-temperature thermal expansion of lime, periclase,
 corundum and spinel
 Sample: IR wire, T = 298 K

qdat:
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formula: (Mg Cr2) O4
compound: <missing>
pub_title: Cation ordering in NiAl2O4 spinel by a 111 systematic row CBED technique Sample: picrochromite
formula_title: <missing>
a: 8.3327
b: 8.3327
c: 8.3327
alpha: 90
beta: 90
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cell_volume: 578.572
crystal_density: 4.415
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qdat:
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formula: Mg O
compound: <missing>
formula_title: <missing>
a: 4.2131
b: 4.2131
c: 4.2131
alpha: 90
beta: 90
gamma: 90
cell_volume: 74.783
crystal_density: 3.580
atoms_sites: ["Mg", "O"]
atoms_x: AAAAAICEHgA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Effect of pressure on the thermal expansion of MgO up to 8.2 GPa
 Sample: Run1 at T = 300 K, P = 0.00 GPa, measured at beginning of the experiments

qdat:
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formula: (Mg Ga2) O4
compound: Synthetic
formula_title: MgGa2O4
a: 8.2891
b: 8.2891
c: 8.2891
alpha: 90
beta: 90
gamma: 90
cell_volume: 569.537
crystal_density: 5.312
atoms_sites: ["MgT", "GaT", "GaM", "MgM", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeAPCqDwA=
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pub_title:
 Synthetic MgGa2O4-Mg2GeO4 spinel solid solution and beta-Mg3Ga2GeO8:
 chemistry, crystal structures, cation ordering, and comparison to Mg2GeO4 olivine
 Sample: RLM808, quenched from T = 1402 C

qdat:
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formula: Ga1.8 Ge.1 Mg1.1 O4
compound: Synthetic
formula_title: Mg1.1Ga1.8Ge.1O4
a: 8.2984
b: 8.2984
c: 8.2984
alpha: 90
beta: 90
gamma: 90
cell_volume: 571.456
crystal_density: 5.195
atoms_sites: ["GaT", "GeT", "MgT", "GaM", "MgM", "O"]
atoms_x: IKEHACChBwAgoQcAgIQeAICEHgAwsQ8A
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pub_title:
 Synthetic MgGa2O4-Mg2GeO4 spinel solid solution and beta-Mg3Ga2GeO8:
 chemistry, crystal structures, cation ordering, and comparison to Mg2GeO4 olivine
 Sample: RLM801, quenched from T = 1402 C

qdat:
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formula: Ga1.6 Ge.2 Mg1.2 O4
compound: Synthetic
formula_title: Mg1.2Ga1.6Ge.2O4
a: 8.3007
b: 8.3007
c: 8.3007
alpha: 90
beta: 90
gamma: 90
cell_volume: 571.932
crystal_density: 5.092
atoms_sites: ["GaT", "GeT", "MgT", "GaM", "MgM", "O"]
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pub_title:
 Synthetic MgGa2O4-Mg2GeO4 spinel solid solution and beta-Mg3Ga2GeO8:
 chemistry, crystal structures, cation ordering, and comparison to Mg2GeO4 olivine
 Sample: RLM802, quenched from T = 1401 C

qdat:
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formula: Ga1.5 Ge.25 Mg1.25 O4
compound: Synthetic
formula_title: Mg1.25Ga1.5Ge.25O4
a: 8.3026
b: 8.3026
c: 8.3026
alpha: 90
beta: 90
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cell_volume: 572.324
crystal_density: 5.040
atoms_sites: ["GaT", "GeT", "MgT", "GaM", "MgM", "O"]
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pub_title:
 Synthetic MgGa2O4-Mg2GeO4 spinel solid solution and beta-Mg3Ga2GeO8:
 chemistry, crystal structures, cation ordering, and comparison to Mg2GeO4 olivine
 Sample: RLM813, quenched from T = 1400 C

qdat:
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formula: P2 Fe3 O10 H2
compound: <missing>
formula_title: <missing>
a: 7.3294
b: 7.4921
c: 7.4148
alpha: 90
beta: 118.43
gamma: 90
cell_volume: 358.061
crystal_density: 3.631
atoms_sites: ["P", "Fe2+", "Fe3+", "O1", "O2", "O3", "O5", "O6", "H"]
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pub_title:
 Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2
 between 80 K and 300 K
 Sample: T = 298 K

qdat:
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formula: P2 Fe3 O10 H2
compound: <missing>
formula_title: <missing>
a: 7.3065
b: 7.5026
c: 7.4105
alpha: 90
beta: 118.49
gamma: 90
cell_volume: 357.033
crystal_density: 3.642
atoms_sites: ["P", "Fe2+", "Fe3+", "O1", "O2", "O3", "O5", "O6", "H"]
atoms_x: YMc8AAAAAAAAzBAAkO4wAFAWOgAg8woAkLcDAED1HwDACCMA
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atoms_occupancy: 0
atoms_u_iso: QB8AAOAuAABAHwAAgD4AACBOAACAPgAAgD4AAOAuAADA1AEA
atoms_aniso_label: ["P", "Fe2+", "Fe3+", "O1", "O2", "O3", "O5", "O6"]
atoms_aniso_u11: QB8AAEAfAABAHwAA4C4AAIA+AABAHwAAwF0AAEAfAAA=
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pub_title:
 Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2
 between 80 K and 300 K
 Sample: T = 110 K

qdat:
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formula: Ca (O2 H2)
compound: <missing>
formula_title: <missing>
a: 3.5682
b: 3.5682
c: 4.8625
alpha: 90
beta: 90
gamma: 120
cell_volume: 53.615
crystal_density: 2.295
atoms_sites: ["Ca", "O-H"]
atoms_x: AAAAAFVYFAA=
atoms_y: AAAAAKuwKAA=
atoms_z: AAAAAKA4DgA=
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atoms_u_iso: YDsAAPjFAAA=
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Compression mechanism and amorphization of portlandite,
 Ca(OH)2: structural refinement under pressure
 Sample: P = 0.5 GPa

qdat:
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formula: Ba C O3
compound: <missing>
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formula: Mg1.89 Si.98 O4 H.3
compound: <missing>
pub_title: Structure and cation disorder of hydrous ringwoodite, gamma-Mg1.89Si0.98H0.30O4
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formula: Ge O2
compound: <missing>
formula_title: <missing>
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c: 2.8626
alpha: 90
beta: 90
gamma: 90
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pub_title:
 Structural evolution of rutile-type and CaCl2-type germanium dioxide
 at high pressure
 Sample: rutile-type, P = 0 GPa

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compound: <missing>
formula_title: <missing>
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: synchrotron XRD data

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formula: Sr Ti O3
compound: <missing>
formula_title: <missing>
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b: 3.90528
c: 3.90528
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gamma: 90
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.00

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compound: <missing>
formula_title: <missing>
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cell_volume: 59.514
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.05

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compound: <missing>
formula_title: <missing>
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alpha: 90
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gamma: 90
cell_volume: 59.397
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atoms_sites: ["SrA", "NaA", "LaA", "Ti", "O"]
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.10

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compound: <missing>
formula_title: <missing>
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beta: 90
gamma: 90
cell_volume: 237.056
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.15

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compound: <missing>
formula_title: <missing>
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c: 7.8018
alpha: 90
beta: 90
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
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 Sample: x = 0.20

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formula_title: <missing>
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.25

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formula_title: <missing>
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c: 7.7701
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pub_title:
 Crystal chemistry of perovskite-type compounds in the
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 Sample: x = 0.30

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pub_title:
 Crystal chemistry of perovskite-type compounds in the
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 Sample: x = 0.35

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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.40

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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.45

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pub_title:
 Crystal chemistry of perovskite-type compounds in the
 tausonite-loparite series, (Sr1-2xNaxLax)TiO3
 Sample: x = 0.50

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formula: (Fe Mg) Si O4
compound: <missing>
formula_title: <missing>
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beta: 90
gamma: 90
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pub_title:
 Octahedral cation ordering in olivine at high temperature. II: an in situ
 neutron powder diffraction study on synthetic MgFeSiO4 (Fa50)
 Sample: T = 100 C

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formula: Zn Fe2 O4
compound: <missing>
formula_title: <missing>
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c: 8.4412
alpha: 90
beta: 90
gamma: 90
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crystal_density: 5.325
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pub_title:
 Phase transition of synthetic zinc ferrite spinel (ZnFe2O4)
 at high pressure, from synchrotron X-ray powder diffraction
 Sample: P = 0.0 GPa


formula: Al O2 H
compound: <missing>
pub_title: A new hydrous phase delta-AlOOH synthesized at 21 GPa and 1000 C
formula_title: AlOOH
a: 4.7134
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c: 2.83252
alpha: 90
beta: 90
gamma: 90
cell_volume: 56.395
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formula: Li Al Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.4628
b: 8.3882
c: 5.2186
alpha: 90
beta: 110.187
gamma: 90
cell_volume: 388.785
crystal_density: 3.179
atoms_sites: ["LiM2", "AlM1", "Si", "O1", "O2", "O3"]
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pub_title:
 Displacive phase transitions in C-centred clinopyroxenes:
 spodumene, LiScSi2O6 and ZnSiO3
 Sample: P = 0 GPa

qdat:
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formula: Li Sc Si2 O6
compound: <missing>
formula_title: LiScSi2O6
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b: 8.9459
c: 5.3581
alpha: 90
beta: 110.376
gamma: 90
cell_volume: 440.212
crystal_density: 3.079
atoms_sites: ["LiM2", "ScM1", "Si", "O1", "O2", "O3"]
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pub_title:
 Displacive phase transitions in C-centred clinopyroxenes:
 spodumene, LiScSi2O6 and ZnSiO3
 Sample: P = 0 GPa

qdat:
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formula: Zn Si O3
compound: <missing>
formula_title: ZnSiO3
a: 9.7633
b: 9.1598
c: 5.2889
alpha: 90
beta: 111.294
gamma: 90
cell_volume: 440.695
crystal_density: 4.265
atoms_sites: ["ZnM1", "ZnM2", "Si", "O1", "O2", "O3"]
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pub_title:
 Displacive phase transitions in C-centred clinopyroxenes:
 spodumene, LiScSi2O6 and ZnSiO3
 Sample: P = .321 GPa

qdat:
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formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.394
b: 8.394
c: 8.394
alpha: 90
beta: 90
gamma: 90
cell_volume: 591.435
crystal_density: 5.201
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pub_title:
 Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions
 Sample: Fe(3-x)SixO4, x = 0.000, synthesized at 1200 C, 6 GPa

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formula: (Fe2.91 Si.09) O4
compound: <missing>
formula_title: <missing>
a: 8.392
b: 8.392
c: 8.392
alpha: 90
beta: 90
gamma: 90
cell_volume: 591.012
crystal_density: 5.148
atoms_sites: ["FeO", "SiO", "FeT", "SiT", "O"]
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pub_title:
 Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions
 Sample: Fe(3-x)SixO4, x = 0.090, synthesized at 1200 C, 6 GPa

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formula: (Fe2 Si) O4
compound: Synthetic
formula_title: <missing>
a: 8.2374
b: 8.2374
c: 8.2374
alpha: 90
beta: 90
gamma: 90
cell_volume: 558.947
crystal_density: 4.843
atoms_sites: ["FeO", "SiO", "FeT", "SiT", "O"]
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pub_title:
 Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions
 Sample: Fe(3-x)SixO4, x = 1.000, synthesized at 1200 C, 10 GPa

qdat:
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formula: Co Ca2 Si2 O7
compound: <missing>
formula_title: Ca2CoSi2O7
a: 7.8444
b: 7.8444
c: 5.0265
alpha: 90
beta: 90
gamma: 90
cell_volume: 309.304
crystal_density: 3.299
atoms_sites: ["Co", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Determination of structures of Ca2CoSi2O7, Ca2MgSi2O7, and Ca2(Mg.55Fe.45)Si2O7
 in incommensurate and normal phases and observation of diffuse streaks at high temperature
 Sample: T = 297 K
 Melilite group

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formula: Mg Ca2 Si2 O7
compound: <missing>
formula_title: <missing>
a: 7.8348
b: 7.8348
c: 5.0087
alpha: 90
beta: 90
gamma: 90
cell_volume: 307.454
crystal_density: 2.945
atoms_sites: ["Mg", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Determination of structures of Ca2CoSi2O7, Ca2MgSi2O7, and Ca2(Mg.55Fe.45)Si2O7
 in incommensurate and normal phases and observation of diffuse streaks at high temperature
 Sample: T = 297 K
 Melilite group

qdat:
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formula: (Mg.55 Fe.45) Ca2 Si2 O7
compound: <missing>
formula_title: Ca2(Mg.55Fe.45)Si2O7
a: 7.8679
b: 7.8679
c: 5.0144
alpha: 90
beta: 90
gamma: 90
cell_volume: 310.411
crystal_density: 3.069
atoms_sites: ["Mg", "Fe", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Determination of structures of Ca2CoSi2O7, Ca2MgSi2O7, and Ca2(Mg.55Fe.45)Si2O7
 in incommensurate and normal phases and observation of diffuse streaks at high temperature
 Sample: T = 297 K
 Melilite group

qdat:
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formula: Mg Fe2 O4
compound: <missing>
formula_title: MgFe2O4
a: 2.7392
b: 9.200
c: 9.283
alpha: 90
beta: 90
gamma: 90
cell_volume: 233.938
crystal_density: 5.678
atoms_sites: ["Mg", "Fe", "O1", "O2", "O3"]
atoms_x: 4J0sAODCEQCArSwA4FcOAAAAAAA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 High-pressure phase transformations in the MgFe2O4 and Fe2O3-MgSiO3 systems
 Sample refined as a CaMn2O4-type phase at P = 37.3 GPa

qdat:
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formula: Ca5 P3 O12 F
compound: <missing>
formula_title: <missing>
a: 9.375
b: 9.375
c: 6.887
alpha: 90
beta: 90
gamma: 120
cell_volume: 524.208
crystal_density: 3.195
atoms_sites: ["Ca1", "Ca2", "P", "O1", "O2", "O3", "F"]
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pub_title:
 Structural and vibrational behaviour of fluorapatite with pressure.
 Part 1: in situ single-crystal X-ray diffraction investigation
 Sample: P = .0001 GPa

qdat:
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formula: Na Mg F3
compound: <missing>
formula_title: <missing>
a: 5.3607
b: 5.4873
c: 7.6662
alpha: 90
beta: 90
gamma: 90
cell_volume: 225.507
crystal_density: 3.072
atoms_sites: ["Na", "Mg", "F1", "F2"]
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pub_title:
 The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
 Sample studied by X-ray diffraction

qdat:
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formula: Na Mg F3
compound: <missing>
formula_title: <missing>
a: 5.365
b: 5.492
c: 7.674
alpha: 90
beta: 90
gamma: 90
cell_volume: 226.111
crystal_density: 3.064
atoms_sites: ["Na", "Mg", "F1", "F2"]
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pub_title:
 The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
 Sample studied by neutron diffraction

qdat:
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formula: (Na.82 K.18) Mg F3
compound: <missing>
formula_title: <missing>
a: 5.4486
b: 5.5101
c: 7.7623
alpha: 90
beta: 90
gamma: 90
cell_volume: 233.042
crystal_density: 3.055
atoms_sites: ["Na", "K", "Mg", "F1", "F2"]
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pub_title:
 The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
 Sample studied by X-ray diffraction, x = .18

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formula: (Na.11 K.89) Mg F3
compound: <missing>
pub_title: The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3 Sample x = .89
formula_title: Na.11K.89MgF3
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b: 3.9824
c: 3.9824
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qdat:
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formula: K Mg F3
compound: <missing>
pub_title: The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3 Sample x = 1.00
formula_title: KMgF3
a: 3.9897
b: 3.9897
c: 3.9897
alpha: 90
beta: 90
gamma: 90
cell_volume: 63.507
crystal_density: 3.148
atoms_sites: ["K", "Mg", "F"]
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formula: Si O2
compound: Synthetic
formula_title: <missing>
a: 8.7560
b: 5.0108
c: 8.2153
alpha: 90
beta: 90.2825
gamma: 90
cell_volume: 360.438
crystal_density: 2.214
atoms_sites: ["Si1", "Si2", "O1", "O2", "O3", "O4"]
atoms_x: cLwKAECYCQBgchQA4DT//wC5DwCwww4A
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atoms_occupancy: 0
atoms_u_iso: 8MADAMDnAgBw2gUAkCgGAFAcBwDAAQcA
atoms_aniso_label: ["Si1", "Si2", "O1", "O2", "O3", "O4"]
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pub_title:
 X-ray powder diffraction study on the modulated high temperature forms
 of SiO2 tridymite between 110 and 220 C
 Sample: T = 150 C

qdat:
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formula: P (O N)
compound: <missing>
formula_title: PON
a: 4.61865
b: 4.61865
c: 6.97882
alpha: 90
beta: 90
gamma: 90
cell_volume: 148.872
crystal_density: 2.721
atoms_sites: ["P", "O", "N"]
atoms_x: AAAAALhsCAC4bAgA
atoms_y: AAAAAEBCDwBAQg8A
atoms_z: AAAAACChBwAgoQcA
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pub_title:
 Phosphorus oxynitride PON, a silica analogue: structure and compression
 of the cristobalite-like phase; P-T phase diagram
 Note: cristobalite structure type

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formula: P (O N)
compound: <missing>
formula_title: PON
a: 4.757
b: 4.757
c: 5.2460
alpha: 90
beta: 90
gamma: 120
cell_volume: 102.808
crystal_density: 2.955
atoms_sites: ["P", "O", "N"]
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pub_title:
 Phosphorus oxynitride PON, a silica analogue: structure and compression
 of the cristobalite-like phase; P-T phase diagram
 Note: quartz structure type

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formula: (Fe1.4 Ti.6) O3
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pub_title: Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm60, T = 203 C
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formula: (Fe1.35 Ti.65) O3
compound: <missing>
pub_title: Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 209 C
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beta: 92.41
gamma: 90
cell_volume: 303.223
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pub_title:
 The charge density distribution and antiferromagnetic properties of
 azurite Cu3[CO3]2(OH)2
 Note: O1 x-coordinate altered

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formula: K.81 H5.83 Fe2.88 S2 O13.64
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formula_title: <missing>
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pub_title:
 AFM observations and simulations of jarosite growth at the molecular scale:
 probing the basis for the incorporation of foreign ions into jarosite
 as a storage mineral

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formula: Mg Si O3
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beta: 109.91
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cell_volume: 448.374
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pub_title:
 Molecular dynamics simulations of the phase transition
 between low-temperature and high-temperature clinoenstatites
 Sample: from Smyth and Burnham, 1972

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formula: Zn Al2 O4
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formula_title: <missing>
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beta: 90
gamma: 90
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pub_title:
 Structure and compressibility of synthetic ZnAl2O4 (gahnite) under
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 Sample: P = 0 GPa

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formula: Fe2 Si O4
compound: <missing>
formula_title: <missing>
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beta: 90
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crystal_density: 4.419
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pub_title:
 The electric field gradient in synthetic fayalite alpha-Fe2SiO4
 at moderate temperatures
 Sample: T = 153 K

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formula: Fe Si
compound: <missing>
formula_title: <missing>
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b: 4.55070
c: 4.55070
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beta: 90
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cell_volume: 94.240
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pub_title:
 Thermal expansion and crystal structure of FeSi between 4 and 1173 K
 determined by time-of-flight neutron powder diffraction
 Sample: T = 300 K, epsilon FeSi phase

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formula: Sb2 S3
compound: <missing>
formula_title: <missing>
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b: 3.828
c: 11.205
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beta: 90
gamma: 90
cell_volume: 484.345
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pub_title:
 Low-temperature crystal structures of stibnite implying orbital
 overlap of Sb 5s2 inert pair electrons
 Sample: T = 128 K

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formula: Cu Si O4 H2
compound: <missing>
formula_title: <missing>
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b: 8.819
c: 8.819
alpha: 111.7
beta: 111.7
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crystal_density: 3.275
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pub_title:
 The charge-density distribution, its multipole refinement and the
 antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O

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formula: Mg O
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b: 4.2122
c: 4.2122
alpha: 90
beta: 90
gamma: 90
cell_volume: 74.736
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pub_title:
 Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the
 maximum entropy method and multipole refinements: comparison between methods
 Sample: multipole refinement

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formula: (Mg.963 Fe.037) O
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formula_title: <missing>
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b: 4.2163
c: 4.2163
alpha: 90
beta: 90
gamma: 90
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pub_title:
 Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the
 maximum entropy method and multipole refinements: comparison between methods
 Sample: multipole refinement

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formula: Ca F2
compound: <missing>
pub_title: Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 0 GPa
formula_title: <missing>
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formula: (Al2 Mg) O4
compound: <missing>
pub_title: X-ray single-crystal study of spinels: in situ heating Sample: SYN, Heating, 1st run, T = 25 C
formula_title: <missing>
a: 8.0849
b: 8.0849
c: 8.0849
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.474
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formula: Ca3 Cr2 Si3 O12
compound: <missing>
formula_title: <missing>
a: 11.9973
b: 11.9973
c: 11.9973
alpha: 90
beta: 90
gamma: 90
cell_volume: 1726.834
crystal_density: 3.850
atoms_sites: ["Ca", "Cr", "Si", "O"]
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pub_title:
 The crystal chemistry of birefringent natural uvarovites. Part III. Application of the
 superposition model of crystal fields with a characterization of synthetic cubic uvarovite
 Sample: Uvasyn-22

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formula: Si O2
compound: <missing>
pub_title: Bonding character of SiO2 stishovite under high pressures up to 30 GPa Sample: P = 1 atm
formula_title: <missing>
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formula: Li.85 Mg.24 Fe.91 Si2 O6
compound: <missing>
formula_title: (Li.85Mg.09Fe.06)(Fe.85Mg.15)Si2O6
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b: 8.690
c: 5.293
alpha: 90
beta: 110.23
gamma: 90
cell_volume: 418.381
crystal_density: 3.409
atoms_sites: ["LiM2", "MgM2", "FeM2", "FeM1", "MgM1", "SiA", "O1A", "O2A", "O3A"]
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pub_title:
 HT-XRD study of synthetic ferrian magnesian spodumene: the effect of
 site dimension on the P2_1/c - C2/c phase transition
 Sample: T = 125 C

qdat:
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formula: Si O2
compound: <missing>
pub_title: Compression mechanisms of coesite Sample: X1air, in air, P = 0.0001 GPa
formula_title: <missing>
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b: 12.3723
c: 7.1749
alpha: 90
beta: 120.330
gamma: 90
cell_volume: 546.808
crystal_density: 2.919
atoms_sites: ["Si1", "Si2", "O1", "O2", "O3", "O4", "O5"]
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atoms_aniso_label: ["Si1", "Si2", "O1", "O2", "O3", "O4", "O5"]
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formula: Rb.99 Fe4.07 Si2.96 O12 H2
compound: <missing>
formula_title: <missing>
a: 5.476
b: 9.493
c: 10.514
alpha: 90
beta: 99.95
gamma: 90
cell_volume: 538.335
crystal_density: 3.634
atoms_sites: ["Rb", "FeM1", "FeM2", "FeT", "SiT", "O1", "O2", "O3", "O-H"]
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
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pub_title:
 Pressure-induced phase transition in synthetic trioctahedral Rb-mica
 Sample: P = .0001 GPa, data collected in air

qdat:
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formula: Al1.928 Mg1.003 Cr.066 Mn.001 Zn.002 O4
compound: <missing>
formula_title: <missing>
a: 8.0914
b: 8.0914
c: 8.0914
alpha: 90
beta: 90
gamma: 90
cell_volume: 529.750
crystal_density: 3.611
atoms_sites: ["AlT", "MgT", "AlM", "MgM", "CrM", "MnM", "ZnM", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeAICEHgCAhB4AgIQeAEAUEAA=
atoms_y: IKEHACChBwCAhB4AgIQeAICEHgCAhB4AgIQeAEAUEAA=
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 How Cr3+ and Fe3+ affect Mg-Al order-disorder transformation at high temperature
 in natural spinels
 Sample: L-Cr, 1st run, T = 25 C

qdat:
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formula: Al1.914 Fe.082 Mg.99 O4
compound: <missing>
formula_title: <missing>
a: 8.0989
b: 8.0989
c: 8.0989
alpha: 90
beta: 90
gamma: 90
cell_volume: 531.224
crystal_density: 3.608
atoms_sites: ["AlT", "FeT", "MgT", "AlM", "FeM", "MgM", "O"]
atoms_x: IKEHACChBwAgoQcAgIQeAICEHgCAhB4AcBEQAA==
atoms_y: IKEHACChBwAgoQcAgIQeAICEHgCAhB4AcBEQAA==
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 How Cr3+ and Fe3+ affect Mg-Al order-disorder transformation at high temperature
 in natural spinels
 Sample: L-Fe, 1st run, T = 25 C

qdat:
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formula: Sb2 S3
compound: <missing>
formula_title: <missing>
a: 11.299
b: 3.8313
c: 11.227
alpha: 90
beta: 90
gamma: 90
cell_volume: 486.015
crystal_density: 4.643
atoms_sites: ["Sb1", "Sb2", "S1", "S2", "S3"]
atoms_x: IMUBAHBhFQBQAgMAkNsWAFCtDAA=
atoms_y: QEIPAEBCDwBAQg8AQEIPAEBCDwA=
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
 Sample: Romania, P = 0.0001 GPa

qdat:
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formula: Mg.99 Fe.005 Zn.007 (Al.054 V.142 Cr1.804) O4
compound: Sludyanka, Lake Baikal, Russia
formula_title: <missing>
a: 8.3367
b: 8.3367
c: 8.3367
alpha: 90
beta: 90
gamma: 90
cell_volume: 579.405
crystal_density: 4.386
atoms_sites: ["Mg", "Fe2+", "Zn", "Al", "V", "Cr", "O"]
atoms_x: IKEHACChBwAgoQcAgIQeAICEHgCAhB4AsO8PAA==
atoms_y: IKEHACChBwAgoQcAgIQeAICEHgCAhB4AsO8PAA==
atoms_z: IKEHACChBwAgoQcAgIQeAICEHgCAhB4AsO8PAA==
atoms_occupancy: wGw8ACBOAABgbQAA4KUBAGBVBADADTcAAAk9AA==
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Crystal chemistry of some Mg, Cr, V normal spinels from Sludyanka (Lake Baikal, Russia):
 the influence of V3+ on structural stability
 Sample: VRL2a

qdat:
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formula: (Mg Al.79 Fe1.21) O4
compound: <missing>
formula_title: <missing>
a: 8.2796
b: 8.2796
c: 8.2796
alpha: 90
beta: 90
gamma: 90
cell_volume: 567.581
crystal_density: 4.147
atoms_sites: ["MgA", "AlA", "FeA", "MgB", "AlB", "FeB", "O"]
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atoms_u_iso: oG4AAKBuAACgbgAACHUAAAh1AAAIdQAA4LUAAA==
atoms_aniso_label: ["MgA", "AlA", "FeA", "MgB", "AlB", "FeB", "O"]
atoms_aniso_u11: oG4AAKBuAACgbgAAuHQAALh0AAC4dAAAuLUAAA==
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atoms_aniso_u23: AAAAAAAAAAAAAAAAiPr//4j6//+I+v//mPT//w==
pub_title:
 Single-crystal X-ray diffraction study of cation distribution
 in MgAl2O4-MgFe2O4 spinel solid solution
 Sample: T = 23 C, x = 1.21

qdat:
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formula: Mg Al.47 Fe1.52 O4
compound: <missing>
formula_title: <missing>
a: 8.3252
b: 8.3252
c: 8.3252
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.011
crystal_density: 4.279
atoms_sites: ["MgA", "AlA", "FeA", "MgB", "AlB", "FeB", "O"]
atoms_x: IKEHACChBwAgoQcAgIQeAICEHgCAhB4AILwPAA==
atoms_y: IKEHACChBwAgoQcAgIQeAICEHgCAhB4AILwPAA==
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atoms_occupancy: ABcRAEANAwCASCgAAPkVAEDRDADAPhoAAAk9AA==
atoms_u_iso: CGsAAAhrAAAIawAAcHEAAHBxAABwcQAAwJ4AAA==
atoms_aniso_label: ["MgA", "AlA", "FeA", "MgB", "AlB", "FeB", "O"]
atoms_aniso_u11: CGsAAAhrAAAIawAAmHEAAJhxAACYcQAAmJ4AAA==
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pub_title:
 Single-crystal X-ray diffraction study of cation distribution
 in MgAl2O4-MgFe2O4 spinel solid solution
 Sample: T = 23 C, x = 1.53

qdat:
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compound: <missing>
formula_title: <missing>
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b: 8.3422
c: 8.3422
alpha: 90
beta: 90
gamma: 90
cell_volume: 580.553
crystal_density: 4.424
atoms_sites: ["MgA", "FeA", "MgB", "AlB", "FeB", "O"]
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atoms_u_iso: aG8AAGhvAABAeQAAQHkAAEB5AAAwnQAA
atoms_aniso_label: ["MgA", "FeA", "MgB", "AlB", "FeB", "O"]
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pub_title:
 Single-crystal X-ray diffraction study of cation distribution
 in MgAl2O4-MgFe2O4 spinel solid solution
 Sample: T = 23 C, x = 1.77

qdat:
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formula: (Mg Fe2) O4
compound: <missing>
formula_title: <missing>
a: 8.3600
b: 8.3600
c: 8.3600
alpha: 90
beta: 90
gamma: 90
cell_volume: 584.277
crystal_density: 4.547
atoms_sites: ["MgA", "FeA", "MgB", "FeB", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeAFC0DwA=
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pub_title:
 Single-crystal X-ray diffraction study of cation distribution
 in MgAl2O4-MgFe2O4 spinel solid solution
 Sample: T = 23 C, x = 2.00

qdat:
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