# cif

formula: Cu3 As2 O8
compound: <missing>
pub_title: Lammerite, Cu3(AsO4)2, a modulated close-packed structure
formula_title: <missing>
a: 5.079
b: 11.611
c: 5.394
alpha: 90
beta: 111.72
gamma: 90
cell_volume: 295.513
crystal_density: 5.265
atoms_sites: ["Cu1", "Cu2", "As", "O1", "O2", "O3", "O4"]
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formula: (Al1.98 Fe.02) Si O5
compound: <missing>
pub_title: Neutron diffraction studies of sillimanite
formula_title: <missing>
a: 7.479
b: 7.670
c: 5.769
alpha: 90
beta: 90
gamma: 90
cell_volume: 330.933
crystal_density: 3.264
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formula: Ca Mg C2 O6
compound: <missing>
formula_title: <missing>
a: 4.8069
b: 4.8069
c: 16.002
alpha: 90
beta: 90
gamma: 120
cell_volume: 320.210
crystal_density: 2.869
atoms_sites: ["Ca", "Mg", "C", "O"]
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atoms_y: AAAAAAAAAAAAAAAA4Nb9/w==
atoms_z: AAAAAICEHgAo0w4AaOMOAA==
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atoms_u_iso: 0
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pub_title:
 High-temperature crystal chemistry of dolomite
 Sample: Anisotropic refinement, Temperature = 24 deg C

qdat:
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formula: Si Al Be O5 H
compound: <missing>
formula_title: <missing>
a: 4.780
b: 14.322
c: 4.6335
alpha: 90
beta: 100.310
gamma: 90
cell_volume: 312.084
crystal_density: 3.088
atoms_sites: ["Si", "Al", "Be", "O1", "O2", "O3", "O4", "O5", "H"]
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pub_title:
 High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
 Sample: Pressure = .001 kbar

qdat:
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formula: Si Al Be O5
compound: <missing>
formula_title: <missing>
a: 4.759
b: 14.255
c: 4.612
alpha: 90
beta: 100.24
gamma: 90
cell_volume: 307.892
crystal_density: 3.108
atoms_sites: ["Si", "Al", "Be", "O1", "O2", "O3", "O4", "O5"]
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pub_title:
 High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
 Sample: Pressure = 21 kbar

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formula: Be3 Al2 Si6 O18
compound: <missing>
formula_title: <missing>
a: 9.208
b: 9.208
c: 9.188
alpha: 90
beta: 90
gamma: 120
cell_volume: 674.656
crystal_density: 2.646
atoms_sites: ["Be", "Al", "Si", "O1", "O2"]
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pub_title:
 High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
 Sample: Pressure = .001 kbar

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formula: Ba (Cr.9 S.1) O4
compound: from a stone quarry 60 km southeast of Amman, west-central Jordan
pub_title: Crystal structure of hashemite, BaCrO4, a barite structure type
formula_title: <missing>
a: 9.1028
b: 5.5276
c: 7.3314
alpha: 90
beta: 90
gamma: 90
cell_volume: 368.891
crystal_density: 4.525
atoms_sites: ["Ba", "Cr", "S", "O1", "O2", "O3"]
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formula: (Fe.069 Al.931) Ca.229 Na.77 Si2 O6
compound: <missing>
pub_title: Crystal-chemical aspects of nonstoichiometric pyroxenes Sample: Full-occupancy model
formula_title: <missing>
a: 9.501
b: 8.654
c: 5.238
alpha: 90
beta: 107.23
gamma: 90
cell_volume: 411.350
crystal_density: 3.359
atoms_sites: ["Fe1", "Al1", "Ca2", "Na2", "Si", "O1", "O2", "O3"]
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formula: Al2.38 Si.62 O4.77
compound: <missing>
pub_title: Crystal structure of mullite: A re-examination of the average structure
formula_title: <missing>
a: 7.5785
b: 7.6817
c: 2.8864
alpha: 90
beta: 90
gamma: 90
cell_volume: 168.034
crystal_density: 3.122
atoms_sites: ["Al", "AlT", "SiT", "AlT*", "SiT*", "Oab", "Oc", "Oc*", "Od"]
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formula: Fe.61 Al1.34 Ca.97 Si1.08 O6
compound: <missing>
pub_title: Chemistry and structure of esseneite (CaFeAlSiO6), a new pyroxene produced by pyrometamorphism
formula_title: <missing>
a: 9.79
b: 8.822
c: 5.37
alpha: 90
beta: 105.81
gamma: 90
cell_volume: 446.248
crystal_density: 3.504
atoms_sites: ["Fe1", "Al1", "Ca2", "Fe2", "SiT", "AlT", "O1", "O2", "O3"]
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formula: Na2 Ti2 Si2 O9
compound: <missing>
pub_title: Refinement of the crystal structure of ramsayite (lorenzenite)
formula_title: <missing>
a: 8.7128
b: 5.2327
c: 14.487
alpha: 90
beta: 90
gamma: 90
cell_volume: 660.484
crystal_density: 3.438
atoms_sites: ["Na", "Ti", "Si", "O1", "O2", "O3", "O4", "O5"]
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formula: Ca Mg C2 O6
compound: <missing>
formula_title: <missing>
a: 4.811
b: 4.811
c: 16.047
alpha: 90
beta: 90
gamma: 120
cell_volume: 321.659
crystal_density: 2.856
atoms_sites: ["Ca", "Mg", "C", "O"]
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atoms_y: AAAAAAAAAAAAAAAAIOY6AA==
atoms_z: AAAAAICEHgDg1A4AEOYOAA==
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pub_title:
 TEM observations and X-ray crystal-structure refinement of a twinned dolomite
 with a modulated microstructure

qdat:
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formula: (Ca.51 Mn.49) C O3
compound: <missing>
formula_title: <missing>
a: 4.8732
b: 4.8732
c: 16.349
alpha: 90
beta: 90
gamma: 120
cell_volume: 336.241
crystal_density: 3.181
atoms_sites: ["CaA", "MnA", "CaB", "MnB", "C", "O"]
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atoms_y: AAAAAAAAAAAAAAAAAAAAAAAAAAAwAT0A
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atoms_occupancy: QOgdAMAgHwBAWSAAwK8cAAAJPQAACT0A
atoms_u_iso: 0
atoms_aniso_label: ["CaA", "MnA", "CaB", "MnB", "C", "O"]
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pub_title:
 Petrologic and crystal-chemical implications of cation order-disorder in
 kutnahorite (CaMn(CO3)2)
 Sample: Bald Knob kutnahorite
 Note: B(1,2) for MnA/CaA has been altered to match symmetry constraints.
 Note: B(1,1) and B(2,2) for CaB/MnB have been corrected.

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formula: (Ca.555 Mn.445) C O3
compound: <missing>
formula_title: <missing>
a: 4.894
b: 4.894
c: 16.50
alpha: 90
beta: 90
gamma: 120
cell_volume: 342.249
crystal_density: 3.106
atoms_sites: ["CaA", "MnA", "CaB", "MnB", "C", "O"]
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atoms_aniso_label: ["CaA", "MnA", "CaB", "MnB", "C", "O"]
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pub_title:
 Petrologic and crystal-chemical implications of cation order-disorder in
 kutnahorite (CaMn(CO3)2)
 Sample: Sterling Hill kutnahorite

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formula: Mg Si O3
compound: Synthetic
pub_title: Perovskite-type MgSiO3: Single-crystal X-ray diffraction study
formula_title: <missing>
a: 4.7754
b: 4.9292
c: 6.8969
alpha: 90
beta: 90
gamma: 90
cell_volume: 162.345
crystal_density: 4.107
atoms_sites: ["Mg", "Si", "O1", "O2"]
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formula: Ni Ca Si2 O6
compound: <missing>
formula_title: CaNiSi2O6
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b: 8.891
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alpha: 90
beta: 105.87
gamma: 90
cell_volume: 435.212
crystal_density: 3.830
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pub_title:
 Crystal structures of CaNiSi2O6 and CaCoSi2O6 and some crystal-chemical
 relations in C2/c clinopyroxenes

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formula_title: CaCoSi2O6
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pub_title:
 Crystal structures of CaNiSi2O6 and CaCoSi2O6 and some crystal-chemical
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formula: Cu2 V2 O7
compound: <missing>
formula_title: <missing>
a: 20.676
b: 8.392
c: 6.446
alpha: 90
beta: 90
gamma: 90
cell_volume: 1118.465
crystal_density: 4.050
atoms_sites: ["Cu", "V", "O1", "O2", "O3", "O4"]
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pub_title:
 Blossite, alpha-Cu2V2O7, a new fumarolic sublimate from Izalco volcano, El Salvador
 - data obtained by personal communication, May 2003.

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formula: (Co.261 Mg1.739) Si O4
compound: <missing>
pub_title: Cation ordering in Co-Mg olivine solid-solution series Sample: Co03
formula_title: <missing>
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b: 10.221
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formula: Co2 Si O4
compound: <missing>
pub_title: Cation ordering in Co-Mg olivine solid-solution series Sample: Co20
formula_title: <missing>
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b: 10.296
c: 5.998
alpha: 90
beta: 90
gamma: 90
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formula: As2 Zn O4
compound: <missing>
pub_title: Leiteite, ZnAs2O4: A novel type of tetrahedral layer structure with arsenite chains
formula_title: <missing>
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b: 5.022
c: 17.597
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beta: 90.81
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formula: Mg Ca Si O4
compound: <missing>
formula_title: <missing>
a: 4.821
b: 11.105
c: 6.381
alpha: 90
beta: 90
gamma: 90
cell_volume: 341.621
crystal_density: 3.042
atoms_sites: ["Mg1", "Ca2", "Si", "O1", "O2", "O3"]
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pub_title:
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: P = .001 kbar
 Note: O1x changed to reproduce its bond lengths

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formula: Ca3 Al2 (O12 H12)
compound: <missing>
formula_title: <missing>
a: 12.565
b: 12.565
c: 12.565
alpha: 90
beta: 90
gamma: 90
cell_volume: 1983.752
crystal_density: 2.533
atoms_sites: ["Ca", "Al", "O-H"]
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pub_title:
 Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
 Sample: T = 300 K, X-ray 2, without H

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formula: Ca3 Al2 Si3 O12
compound: <missing>
pub_title: Neutron-diffraction structure of a low-water grossular at 20K
formula_title: <missing>
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formula: Si Be2 O4
compound: <missing>
pub_title: An exploratory examination of the electron density and electrostatic potential of phenakite
formula_title: <missing>
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b: 12.472
c: 8.251
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formula: Si2 Mg3 O9 H4
compound: <missing>
formula_title: <missing>
a: 5.318
b: 5.318
c: 14.541
alpha: 90
beta: 90
gamma: 120
cell_volume: 356.141
crystal_density: 2.584
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pub_title:
 Crystal structures of lizardite-1T and lizardite-2H1 from Coli, Italy
 Sample: Lizardite-2H1
 Note: U(1,2) for Si/O2/O3 altered to match symmetry constraints

qdat:
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compound: <missing>
formula_title: <missing>
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beta: 90
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cell_volume: 178.257
crystal_density: 2.581
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pub_title:
 Crystal structures of lizardite-1T and lizardite-2H1 from Coli, Italy
 Sample: Lizardite-1T
 Note: U(1,2) for Mg/O3 altered to match symmetry constraints.
 Note: Thermal ellipsoid for O1 is non-positive definite

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formula: Mg2 Si O4
compound: <missing>
formula_title: <missing>
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b: 10.1985
c: 5.9792
alpha: 90
beta: 90
gamma: 90
cell_volume: 289.589
crystal_density: 3.227
atoms_sites: ["Mg1", "Mg2", "Si", "O1", "O2", "O3"]
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atoms_aniso_label: ["Mg1", "Mg2", "Si", "O1", "O2", "O3"]
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pub_title:
 Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid
 solutions
 Sample: XNi2+ = 0.00

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compound: <missing>
formula_title: <missing>
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b: 10.1993
c: 5.9567
alpha: 90
beta: 90
gamma: 90
cell_volume: 288.260
crystal_density: 3.717
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pub_title:
 Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid
 solutions
 Sample: XNi2+ = .30

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pub_title:
 Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid
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 Sample: XNi2+ = 1.00

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formula: Ce Ti2 O6
compound: <missing>
pub_title: Lucasite-(Ce), CeTi2(O,OH)6, a new mineral from Western Australia: Its description and structure
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formula: Fe2.18 Ti.42 O4
compound: Pretoria, South Africa
pub_title: Studies of the crystal structure and crystal chemistry of titanomaghemite
formula_title: <missing>
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b: 8.341
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beta: 90
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crystal_density: 4.712
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formula: (Mn1.25 Mg.75) (Fe.5 Sb.5) O4
compound: Langban, Varmland, Sweden
formula_title: <missing>
a: 8.640
b: 8.640
c: 8.640
alpha: 90
beta: 90
gamma: 90
cell_volume: 644.973
crystal_density: 4.937
atoms_sites: ["Mn", "Mg", "Fe", "Sb", "O"]
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pub_title:
 Filipstadite, a new Mn-Fe3+-Sb derivative of spinel, from Lanban, Sweden
 Note: cubic subcell, O arbitrarily placed in ideal eutactic position

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formula_title: <missing>
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pub_title:
 Crystal chemistry of double-ring silicates: Structures of sugilite and
 brannockite
 Note: x-coordinate of Na has been corrected

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pub_title: Crystal chemistry of double-ring silicates: Structures of sugilite and brannockite
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compound: <missing>
formula_title: <missing>
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pub_title:
 Crystal chemistry of double-ring silicates: Structures of sugilite and
 brannockite
 Sample: small domain

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compound: <missing>
pub_title: A re-examination of thortveitite Sample 1 from Iveland
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formula: (Sc1.38 Y.62) (Si1.96 Al.04) O7
compound: <missing>
pub_title: A re-examination of thortveitite Sample 2 from Setesdalen
formula_title: <missing>
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formula: (Sc1.6 Y.4) (Si1.96 Al.04) O7
compound: <missing>
pub_title: A re-examination of thortveitite Sample 3 from Flat, Evje
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formula: (Sc1.84 Y.16) (Si1.96 Al.04) O7
compound: <missing>
pub_title: A re-examination of thortveitite Sample 4 from Malagasy Republic
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formula: Pb3.5 Cl O4
compound: <missing>
pub_title: Asisite, a silicon-bearing lead oxychloride from the Kombat mine, South West Africa (Namibia)
formula_title: <missing>
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b: 3.897
c: 22.81
alpha: 90
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formula: Fe Ge (O6 H6)
compound: <missing>
pub_title: Crystal-structure refinement of stottite, FeGe(OH)6
formula_title: <missing>
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b: 7.594
c: 7.488
alpha: 90
beta: 90
gamma: 90
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formula: Bi2 Fe P O8 H2
compound: <missing>
pub_title: Crystal structure of paulkellerite
formula_title: <missing>
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b: 6.660
c: 9.653
alpha: 90
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pub_title:
 Chalcophanite, ZnMn3O7.3(H2O): New crystal-structure determinations
 Note: U(1,2) of O3 altered to match symmetry constraints
 Note: H positions determined by energy modelling

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pub_title:
 Chalcophanite, ZnMn3O7.3(H2O): New crystal-structure determinations
 Note: U(1,2) of O3 altered to match symmetry constraints

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formula: Si3 Fe2 Ca3 O12
compound: <missing>
formula_title: <missing>
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cell_volume: 1741.427
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pub_title:
 High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
 high-pressure diffraction experiments
 sample in air

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pub_title:
 Cation ordering in Ni-Mg olivines
 sample Ni.30B, synthesized at 902 C, then quenched
 Mg1.4Ni.6SiO4

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compound: <missing>
pub_title: Crystal structure of synthetic lipscombite: A redetermination
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pub_title:
 OH substitution in garnets: X-ray and neutron diffraction, infrared, and
 geometric-modeling studies
 sample SB-1

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pub_title:
 OH substitution in garnets: X-ray and neutron diffraction, infrared, and
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 sample SB-2

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pub_title:
 OH substitution in garnets: X-ray and neutron diffraction, infrared, and
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pub_title:
 OH substitution in garnets: X-ray and neutron diffraction, infrared, and
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formula: Ca5 P3 O12 F
compound: Durango Mexico
pub_title: Structural variations in natural F, OH, and Cl apatites
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compound: <missing>
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formula: Mn2 Pb.35 O4
compound: <missing>
pub_title: Rietveld refinement of the coronadite structure sample from Broken Hill
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formula: Ba Cu Si2 O6
compound: <missing>
pub_title: BaCuSi2O6: a new cyclosilicate with four-membered tetrahedral rings
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pub_title:
 Structural variation in the dolomite-ankerite solid-solution series: An X-ray,
 Mossbauer, and TEM study
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pub_title:
 Structural variation in the dolomite-ankerite solid-solution series: An X-ray,
 Mossbauer, and TEM study
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compound: <missing>
formula_title: <missing>
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pub_title:
 Structural variation in the dolomite-ankerite solid-solution series: An X-ray,
 Mossbauer, and TEM study
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formula: Ir Sb S
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pub_title: Crystal chemistry and crystallography of some minerals within the pyrite group
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formula: (Cu.7 Fe.3) S2
compound: <missing>
pub_title: Crystal chemistry and crystallography of some minerals within the pyrite group
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formula: (Pt.73 Pd.27) (Bi1.3 Te.63 Sb.07)
compound: <missing>
pub_title: Crystal chemistry and crystallography of some minerals within the pyrite group
formula_title: <missing>
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formula: Mn O2.75 Na.29 H1.5
compound: <missing>
formula_title: <missing>
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pub_title:
 Crystal structure determinations of synthetic sodium, magnesium and potassium
 birnessite using TEM and the Rietveld method
 sample is Na-birn

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pub_title:
 Crystal structure determinations of synthetic sodium, magnesium and potassium
 birnessite using TEM and the Rietveld method
 Sample: Mg-birn

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formula: Mn O2.7 K.23 H1.4
compound: <missing>
formula_title: <missing>
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pub_title:
 Crystal structure determinations of synthetic sodium, magnesium and potassium
 birnessite using TEM and the Rietveld method
 Sample: K-birn

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formula: Si O2
compound: <missing>
pub_title: High-pressure crystal chemistry of stishovite P = 0, but in the diamond cell
formula_title: <missing>
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formula: Ca2 Zn Ge2 O7
compound: <missing>
formula_title: <missing>
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b: 7.950
c: 5.186
alpha: 90
beta: 90
gamma: 90
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pub_title:
 Layer topology, stacking variation and site distortion in melilite-related
 compounds in the system CaO-ZnO-GeO2-SiO2
 high-temperature polymorph
 Ca2ZnGe2O7

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formula: (Ca.936 Mg.064) C O3
compound: <missing>
pub_title: Single-crystal X-ray structure refinements of two biogenic magnesian calcite crystals sample LS
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formula: (Ca.871 Mg.129) C O3
compound: <missing>
pub_title: Single-crystal X-ray structure refinements of two biogenic magnesian calcite crystals sample LB
formula_title: <missing>
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formula: Hg6 Si2 O7
compound: <missing>
pub_title: Edgarbaileyite, Hg6Si2O7: The crystal structure of the first mercury silicate
formula_title: <missing>
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formula: Mn3 O4
compound: <missing>
pub_title: Rietveld refinement of the high-pressure polymorph of Mn3O4
formula_title: Mn3O4
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b: 9.7996
c: 3.0240
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formula: Ni Ca Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.7359
b: 8.8932
c: 5.2284
alpha: 90
beta: 105.830
gamma: 90
cell_volume: 435.524
crystal_density: 3.827
atoms_sites: ["Ni1", "Ca2", "Si", "O1", "O2", "O3"]
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pub_title:
 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6
 (diopside): A Rietveld refinement study
 sample Ni100, CaNiSi2O6

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formula: (Ni.74 Mg.26) Ca Si2 O6
compound: <missing>
formula_title: <missing>
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pub_title:
 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6
 (diopside): A Rietveld refinement study
 sample Ni80, CaNi.74Mg.26Si2O6

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formula_title: <missing>
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pub_title:
 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6
 (diopside): A Rietveld refinement study
 sample Ni50, CaNi.45Mg.55Si2O6

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compound: <missing>
formula_title: <missing>
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pub_title:
 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6
 (diopside): A Rietveld refinement study
 sample Ni25, CaNi.22Mg.78Si2O6

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formula: Mg Ca Si2 O6
compound: <missing>
formula_title: <missing>
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beta: 105.939
gamma: 90
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pub_title:
 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6
 (diopside): A Rietveld refinement study
 sample Ni0, CaMgSi2O6

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formula: K (Al.58 Si1.42) O6.25 H.5
compound: <missing>
formula_title: <missing>
a: 7.141
b: 7.141
c: 17.307
alpha: 90
beta: 90
gamma: 90
cell_volume: 882.551
crystal_density: 2.937
atoms_sites: ["K", "Al", "Si", "O1", "O2", "O3", "Wat"]
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pub_title:
 Montesommaite, (K,Na)9Al9Si23O64.10H2O, a new zeolite related to merlinoite and
 the gismondine group

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formula: Bi Cu3 Se2 Cl O8
compound: <missing>
formula_title: <missing>
a: 6.354
b: 9.630
c: 7.220
alpha: 90
beta: 90
gamma: 90
cell_volume: 441.785
crystal_density: 5.420
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pub_title:
 Francisite, Cu3Bi(SeO3)2O2Cl, a new mineral from Iron Monarch, South Australia:
 Description and crystal structure

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formula: As Sb
compound: <missing>
pub_title: Crystal chemistry and crystallography of some minerals in the tetradymite group
formula_title: <missing>
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formula: Ag Bi Te2
compound: <missing>
pub_title: Crystal chemistry and crystallography of some minerals in the tetradymite group
formula_title: <missing>
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b: 4.468
c: 20.75
alpha: 90
beta: 90
gamma: 120
cell_volume: 358.736
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formula: Bi (S.56 Te.44)
compound: <missing>
pub_title: Crystal chemistry and crystallography of some minerals in the tetradymite group
formula_title: <missing>
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b: 4.2477
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beta: 90
gamma: 120
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formula: K Li Mn2 Si4 O12
compound: <missing>
pub_title: The crystal structure of norrishite, KLiMn2Si4O12: An oxygen-rich mica
formula_title: <missing>
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b: 8.914
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formula: Fe4 O8 Cl.675
compound: corrosion crust on the Camp del Cielo meteorite
pub_title: Crystal structure refinement of akaganeite
formula_title: <missing>
a: 10.600
b: 3.0339
c: 10.513
alpha: 90
beta: 90.24
gamma: 90
cell_volume: 338.088
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formula: Pb2 S F2 O4
compound: <missing>
formula_title: <missing>
a: 8.667
b: 4.4419
c: 14.242
alpha: 90
beta: 107.418
gamma: 90
cell_volume: 523.147
crystal_density: 6.964
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atoms_aniso_u13: KDcAAA==
atoms_aniso_u23: YA4AAA==
pub_title:
 Grandreefite, Pb2F2SO4: Crystal structure and relationship to the lanthanide
 oxide sulfates, Ln2O2SO4

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formula: Al2.4 Si.6 O4.8
compound: <missing>
pub_title: Substructure and superstructure of mullite by neutron diffraction Model 1 Neutron
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formula: Ca Ti Si O5
compound: <missing>
pub_title: Alpha-decay damage in titanite sample M28658 natural from Maevatanana, Malagasy Republic
formula_title: <missing>
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b: 8.695
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formula: (Mg Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.08435
b: 8.08435
c: 8.08435
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.367
crystal_density: 3.577
atoms_sites: ["Mg", "Al", "Al", "Mg", "O"]
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pub_title:
 A time-of-flight neutron powder diffraction study of MgAl2O4 at temperatures
 up to 1273 K
 sample W, T = 293 K

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formula: Mn Mg2 Zn2 O14
compound: <missing>
pub_title: The crystal structure of cianciulliite, Mn(Mg,Mn)2Zn2(OH)10*2-4H2O
formula_title: <missing>
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formula: (Ca4.686 Sr.314) P3 O12 F
compound: <missing>
formula_title: <missing>
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b: 9.3902
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beta: 90
gamma: 120
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pub_title:
 Ordering of divalent cations in the apatite structure: Crystal structure
 refinements of natural Mn- and Sr-bearing apatite
 sample Sr.63

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formula_title: <missing>
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pub_title:
 Cation distribution in partially ordered columbite from the Kings Mountain
 pegmatite, North Carolina
 sample NCP5, T = 100 K

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pub_title:
 Cation distribution in partially ordered columbite from the Kings Mountain
 pegmatite, North Carolina
 SAMPLE ncp1, T = 293 K

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formula: Hg Ag S (Cl.82 Br.18)
compound: <missing>
pub_title: Capgaronnite, HgSAg(Cl,Br,I), a new sulfide-halide mineral from Var, France
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pub_title:
 Rietveld refinement of the crystal structure of fibrolitic sillimanite using
 neutron powder diffraction data

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pub_title: Structural effects of the incorporation of large-radius alkalis in high cordierite
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pub_title: High-pressure structural study of dolomite and ankerite P = 0.00 GPa
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compound: <missing>
pub_title: High-pressure structural study of dolomite and ankerite P = 0.00 GPa
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pub_title:
 Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
 100 and 293 K
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pub_title:
 Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
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pub_title:
 Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
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 Py0-Alm100 at T = 293 K, Pyrope - Almandine join

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formula: (Ni Al2) O4
compound: <missing>
formula_title: NiAl2O4
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beta: 90
gamma: 90
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pub_title:
 Structural variation in nickel aluminate spinel (NiAl2O4)
 sample quench temperature = 1500 C, initially annealed at 800 C

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formula: (Mg Fe2) O4
compound: <missing>
formula_title: <missing>
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pub_title:
 The temperature dependence of the cation distribution in magnesioferrite
 (MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy
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pub_title:
 The temperature dependence of the cation distribution in magnesioferrite
 (MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy
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formula: Hg6 Cl3 O2
compound: <missing>
formula_title: <missing>
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beta: 90
gamma: 90
cell_volume: 4123.709
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pub_title:
 Eglestonite, [Hg2]3Cl3O2H: Confirmation of the chemical formula by neutron
 powder diffraction
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pub_title:
 Eglestonite, (Hg2)3Cl3O2H: confirmation of the chemical formula by neutron
 powder diffraction
 sample SN examined by powder neutron diffraction

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formula: Cu Fe2 S3
compound: <missing>
pub_title: High-pressure crystal chemistry of cubanite, CuFe2S3 P = 0 GPa, in air
formula_title: <missing>
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formula: Cu Cl2
compound: <missing>
pub_title: Tolbachite, CuCl2, the first example of Cu2+ octahedrally coordinated by Cl
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formula: Al2 Si O6 H2
compound: <missing>
pub_title: Synthesis, stability, and properties of Al2SiO4(OH)2: A fully hydrated analogue of topaz
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formula: Ce C O3 F
compound: <missing>
formula_title: <missing>
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beta: 90
gamma: 120
cell_volume: 428.272
crystal_density: 5.098
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pub_title:
 The atomic arrangement of bastnasite-(Ce), Ce(CO3)F, and structural elements of
 synchysite-(Ce), rontgenite-(Ce), and parisite-(Ce)

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pub_title: The redefinition of tengerite-(Y), Y2(CO3)3.2-3H2O, and its crystal structure
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formula: K (Si3 Al) O8
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pub_title: High-pressure crystal chemistry of KAlSi3O8 hollandite Pressure = 0.00 GPa
formula_title: KAlSi3O8
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formula: Si3 Al2 Mg3 O12
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formula_title: <missing>
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pub_title:
 Syntheses, volume, and structural changes of garnets in the pyrope-grossular
 join: Implications for stability and mixing properties
 Sample JW12

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pub_title:
 Syntheses, volume, and structural changes of garnets in the pyrope-grossular
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 Sample JW15

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formula: Si3 Al2 Ca3 O12
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pub_title:
 Syntheses, volume, and structural changes of garnets in the pyrope-grossular
 join: Implications for stability and mixing properties
 Sample JW11

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formula: K2.28 (Mg1.14 Si2.86) O8
compound: <missing>
formula_title: BCTT
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b: 8.957
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beta: 90
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pub_title:
 Crystal structures of the body-centered tetragonal tectosilicates:
 K1.14Mg0.57Si1.43O4, K1.10Zn0.55Si1.45O4, and K1.11Fe1.11Si0.89O4
 Sample: Mg-rich phase

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formula: Fe4 O12.25 H12.5
compound: Broken Hill, New South Wales, Australia
pub_title: Bernalite, Fe(OH)3, a new mineral from Broken Hill, New South Wales: Description and structure
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formula: Tl3 As S4
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formula_title: <missing>
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pub_title:
 Fangite, Tl3AsS4, a new thallium arsenic sulfosalt from the Mercur Au deposit,
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formula: Al2.25 Si.75 O4.871
compound: <missing>
pub_title: Crystal structure and compressibility of 3:2 mullite
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formula: Si Mg2 O4
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pub_title:
 Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si
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 Sample: SUNY 859

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pub_title:
 Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si
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 Sample: SUNY 1013

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pub_title:
 Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si
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 Sample: SUNY 1097

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pub_title:
 Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si
 disorder
 Sample: SUNY 1102

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formula: Si O2
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pub_title:
 Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to
 9.3 GPa
 P = 0.4 GPa

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pub_title:
 Crystal structure refinement of lithiophorite
 Note: U(1,2) for Mn/Al/Li/O2 have been altered to match symmetry constraints.

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formula: Al2 Si O4 F2
compound: <missing>
formula_title: <missing>
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beta: 90
gamma: 90
cell_volume: 344.079
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pub_title:
 The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue
 Sample fluor-topaz from a Mexican rhyolite

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pub_title: The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue Sample OH synthetic
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pub_title:
 High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive
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pub_title:
 High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive
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pub_title:
 High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive
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pub_title:
 Low-Ca augite from experimental alkali basalt at 18 kbar: Structural variation
 near the miscibility gap
 Atomic parameters from ICSD

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pub_title:
 New occurrences and refined crystal chemistry of colusite, with comparisons to
 arsenosulvanite
 Sample: Sn-rich, crystal 2

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pub_title:
 New occurrences and refined crystal chemistry of colusite, with comparisons to
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 Sample: Sn-poor, crystal 1

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formula: Al2.826 Si.174 O4.588
compound: <missing>
pub_title: Crystal structure of Al-rich mullite
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pub_title:
 Crystal structure of lizardite-1T from Elba, Italy
 Sample: MFN3-1
 Note: U(1,2) for Mg and O2 have been changed to match symmetry constraints.

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pub_title:
 Crystal structure of lizardite-1T from Elba, Italy
 Sample: MFN3-6
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formula: Hg5 Cl2 O4
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pub_title: The crystal structure of pinchite, Hg5Cl2O4
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pub_title:
 Artroeite, PbAlF3(OH)2, a new mineral from the Grand Reef mine, Graham County,
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 High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
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 T = room temperature
 Atomic parameters obtained from the ICSD

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formula: As S
compound: <missing>
pub_title: The crystal structure of pararealgar
formula_title: <missing>
a: 9.909
b: 9.655
c: 8.502
alpha: 90
beta: 97.29
gamma: 90
cell_volume: 806.823
crystal_density: 3.523
atoms_sites: ["As1", "As2", "As3", "As4", "S1", "S2", "S3", "S4"]
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formula: Ti.96 Nb.011 Cr.012 Al.011 Fe.008 O2 H.108
compound: <missing>
formula_title: <missing>
a: 4.587
b: 4.587
c: 2.954
alpha: 90
beta: 90
gamma: 90
cell_volume: 62.154
crystal_density: 4.299
atoms_sites: ["Ti", "Nb", "Cr", "Al", "Fe", "O", "H"]
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pub_title:
 H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction
 study of H in rutile
 Sample: neutron; natural, T = 24 K

qdat:
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formula: Ti.91 Al.08 Nb.01 Cr.01 O2
compound: <missing>
formula_title: <missing>
a: 4.5940
b: 4.5940
c: 2.9586
alpha: 90
beta: 90
gamma: 90
cell_volume: 62.441
crystal_density: 4.211
atoms_sites: ["Ti", "Al", "Nb", "Cr", "O"]
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pub_title:
 H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction
 study of H in rutile
 Sample: X-ray; natural, T = 300 K

qdat:
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formula: Ti.992 O2
compound: <missing>
formula_title: <missing>
a: 4.5922
b: 4.5922
c: 2.9574
alpha: 90
beta: 90
gamma: 90
cell_volume: 62.367
crystal_density: 4.233
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pub_title:
 H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction
 study of H in rutile
 Sample: X-ray; synthetic, T = 300 K

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formula: Si O2
compound: <missing>
formula_title: <missing>
a: 4.1839
b: 4.1839
c: 2.6684
alpha: 90
beta: 90
gamma: 90
cell_volume: 46.710
crystal_density: 4.272
atoms_sites: ["Si", "O"]
atoms_x: AAAAAMCgEgA=
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pub_title:
 H in rutile-type compounds: II. Crystal chemistry of Al substitution in
 H-bearing stishovite
 Sample: aluminous

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formula: Si3 Al2 Mg3 O12
compound: <missing>
pub_title: X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K T = 30 K
formula_title: <missing>
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formula: Si3 Al2 Mg3 O12
compound: <missing>
pub_title: X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K T = 300 K
formula_title: <missing>
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b: 11.4544
c: 11.4544
alpha: 90
beta: 90
gamma: 90
cell_volume: 1502.855
crystal_density: 3.563
atoms_sites: ["Si", "Al", "Mg", "O"]
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formula: Si3 Al2 Mg3 O12
compound: <missing>
pub_title: X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K T = 773 K
formula_title: <missing>
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formula: Si3 Al2 Mg3 O12
compound: <missing>
pub_title: X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K T = 973 K
formula_title: <missing>
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alpha: 90
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formula: (Ti Mg2) O4
compound: <missing>
formula_title: <missing>
a: 8.44183
b: 8.44183
c: 8.44183
alpha: 90
beta: 90
gamma: 90
cell_volume: 601.603
crystal_density: 3.544
atoms_sites: ["Ti", "Mg", "Ti", "Mg", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeAID3DwA=
atoms_y: IKEHACChBwCAhB4AgIQeAID3DwA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data
 Sample: RLM445, 1405 C, Mg2TiO4

qdat:
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formula: (Ti Mg2) O4
compound: <missing>
formula_title: <missing>
a: 8.46948
b: 8.46948
c: 8.46948
alpha: 90
beta: 90
gamma: 90
cell_volume: 607.533
crystal_density: 3.509
atoms_sites: ["Ti", "Mg", "Ti", "Mg", "O"]
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pub_title:
 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data
 Sample: RLM509, 1210 C, Mg2TiO4

qdat:
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formula: Zn2 Ti O4
compound: <missing>
formula_title: Zn2TiO4
a: 8.47056
b: 8.47056
c: 8.47056
alpha: 90
beta: 90
gamma: 90
cell_volume: 607.766
crystal_density: 5.304
atoms_sites: ["Zn", "Ti", "Zn", "O"]
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pub_title:
 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data
 Sample: RLM526, 555 C, Zn2TiO4

qdat:
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formula: Zn2 Ti O4
compound: <missing>
formula_title: Zn2TiO4
a: 8.4608
b: 8.4608
c: 8.4608
alpha: 90
beta: 90
gamma: 90
cell_volume: 605.667
crystal_density: 5.322
atoms_sites: ["Zn", "Ti", "Zn", "O"]
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pub_title:
 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data
 Sample: RLM510, 490 C, Zn2TiO4

qdat:
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formula: Mg2 Ti O4
compound: <missing>
formula_title: <missing>
a: 5.97705
b: 5.97705
c: 8.4161
alpha: 90
beta: 90
gamma: 90
cell_volume: 300.666
crystal_density: 3.545
atoms_sites: ["Mg", "Ti1", "Mg1", "Ti2", "Mg2", "O1", "O2"]
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pub_title:
 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data
 Sample: RLM446, Mg2TiO4

qdat:
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formula: Mg2 Ti O4
compound: <missing>
formula_title: <missing>
a: 6.00689
b: 6.00689
c: 8.41547
alpha: 90
beta: 90
gamma: 90
cell_volume: 303.653
crystal_density: 3.511
atoms_sites: ["Mg", "Ti1", "Mg1", "Ti2", "Mg2", "O1", "O2"]
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pub_title:
 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data
 Sample: RLM510, Mg2TiO4

qdat:
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formula: Pb2.198 (Si2.4 Al1.6) O8
compound: <missing>
formula_title: Pb(Al,Si)4O8
a: 9.414
b: 9.414
c: 2.75
alpha: 90
beta: 90
gamma: 90
cell_volume: 243.714
crystal_density: 9.457
atoms_sites: ["Pb1", "Pb2", "Si", "Al", "O1", "O2"]
atoms_x: sKcCAAAAAABgbBUAYGwVAKBvCQCgESEA
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pub_title:
 Crystal chemistry of lead aluminosilicate hollandite: A new high-pressure
 synthetic phase with octahedral Si

qdat:
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formula: Sb2 As S2
compound: <missing>
pub_title: Crystal structure and twinning of Sb2AsS2, the synthetic analogue of paakkonenite
formula_title: <missing>
a: 10.75
b: 3.959
c: 12.49
alpha: 90
beta: 115.25
gamma: 90
cell_volume: 480.777
crystal_density: 5.285
atoms_sites: ["Sb1", "Sb2", "As", "S1", "S2"]
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formula_title: Na1.8Ca1.1Si6O14
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alpha: 90
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pub_title:
 Stability and structure of a new high-pressure silicate, Na1.8Ca1.1Si6O14
 Sample: data collected on a diffractometer
 Note: U(2,3) for Si2, Na/Ca altered to match symmetry constraints.

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pub_title:
 Stability and structure of a new high-pressure silicate, Na1.8Ca1.1Si6O14
 Sample: data collected on an image plate
 Note: U(2,3) for Si2, Na/Ca altered to match symmetry constraints.

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formula: Si3 Al2 Co3 O12
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pub_title: Structure and crystal-field spectra of Co3Al2(SiO4)3 and (Mg,Ni)3Al2(SiO4)3 garnet Co3Al2(SiO4)3
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pub_title:
 Structure and crystal-field spectra of Co3Al2(SiO4)3 and (Mg,Ni)3Al2(SiO4)3
 garnet
 (Mg,Ni)3Al2(SiO4)3

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compound: <missing>
formula_title: <missing>
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pub_title:
 The crystal structure of namuwite, a mineral with Zn in
 tetrahedral and octahedral coordination, and its relationship
 to the synthetic basic zinc sulfates
 Note: U(1,2) for S has been changed to match symmetry constraints.

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formula: Si Li Sc O4
compound: <missing>
formula_title: LiScSiO4
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beta: 90
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pub_title:
 High-pressure crystal chemistry of LiScSiO4: An olivine with nearly isotropic
 compression
 Sample: #0, P = 0.0 GPa

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formula: Si Sn Ca O5
compound: <missing>
formula_title: <missing>
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beta: 113.342
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pub_title:
 A synchrotron radiation, HRTEM, X-ray powder diffraction, and Raman
 spectroscopic study of malayaite, CaSnSiO5

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formula: Ca S O6 D4
compound: <missing>
pub_title: Thermal expansion of gypsum investigated by neutron powder diffraction T = 4.2 K
formula_title: <missing>
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formula: Ca3 Al2 H12 O12
compound: <missing>
pub_title: Neutron powder diffraction study of hydrogarnet to 9.0 GPa P = 0.0001 GPa
formula_title: <missing>
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formula: Si2 Mg3 H6 O9
compound: <missing>
formula_title: <missing>
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b: 5.3267
c: 7.2539
alpha: 90
beta: 90
gamma: 120
cell_volume: 178.246
crystal_density: 2.600
atoms_sites: ["Si", "Mg", "H3", "H4", "O1", "O2", "O3", "O4"]
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pub_title:
 Hydrogen positions and thermal expansion in lizardite-1T from Elba: A
 low-temperature study using Rietveld refinement of neutron diffraction data
 T = 8 K

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formula: (Ni Mg) Si O4
compound: <missing>
pub_title: Pressure-induced ordering in (Ni,Mg)2SiO4 olivine Sample: Room pressure, 23 C, (800 C quenched)
formula_title: <missing>
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formula: Ca Ti Si O5
compound: <missing>
formula_title: <missing>
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b: 8.6234
c: 6.4065
alpha: 90
beta: 113.057
gamma: 90
cell_volume: 350.297
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pub_title:
 High-pressure phase transition in titanite (CaTiOSiO4)
 Sample: at 6.95 GPa
 Note: this is a not titanite but instead is a high-pressure polymorph of Ca,
 transfomred by pressure acting on titanite

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formula: Ca Fe Si2 O6
compound: <missing>
formula_title: <missing>
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b: 9.0214
c: 5.2424
alpha: 90
beta: 104.797
gamma: 90
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pub_title:
 Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa
 Sample: at P = 0.0 GPa
 Note: cell parameters obtained by linear regression

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formula: K Al Si O4
compound: <missing>
pub_title: Natural kalsilite, KAlSiO4, with P31c symmetry: Crystal structure and twinning
formula_title: <missing>
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b: 5.157
c: 8.706
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beta: 90
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formula: Ca2 Ti Si O6
compound: <missing>
pub_title: Rietveld refinement of Ca2TiSiO6 perovskite
formula_title: Ca2TiSiO6
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alpha: 90
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gamma: 90
cell_volume: 367.628
crystal_density: 3.542
atoms_sites: ["Ti", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Incorporation of rare earth elements in titanite: Stabilization of the A2/a
 dimorph by creation of antiphase boundaries
 Sample: natural

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formula: U Na O4
compound: <missing>
pub_title: Clarkeite: New chemical and structural data
formula_title: <missing>
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formula: Mg1.11 Si1.89 H2.22 O6
compound: <missing>
pub_title: Crystal structure of the dense hydrous magnesium silicate, phase D
formula_title: <missing>
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formula: Mg C O3
compound: <missing>
pub_title: The equation of state and high-pressure behaviour of magnesite Sample: at P = 0 GPa
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formula: Ba Cr Si4 O10
compound: <missing>
formula_title: <missing>
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pub_title:
 The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
 the gillespite-type ABSi4O10 series
 BaCrSi4O10

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formula: Sr Cr Si4 O10
compound: <missing>
formula_title: <missing>
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pub_title:
 The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
 the gillespite-type ABSi4O10 series
 SrCrSi4O10

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compound: <missing>
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pub_title:
 The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
 the gillespite-type ABSi4O10 series
 CaCrSi4O10

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formula: Ca3 Al2 Si3 O12
compound: <missing>
formula_title: <missing>
a: 11.837
b: 11.837
c: 11.837
alpha: 90
beta: 90
gamma: 90
cell_volume: 1658.536
crystal_density: 3.608
atoms_sites: ["CaX", "AlY", "Si", "O"]
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pub_title:
 Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
 and thermodynamic properties
 Sample: at T = 100 K

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formula: Ca Si2 O5
compound: <missing>
pub_title: Transformation of fivefold-coordinated silicon to octahedral silicon in calcium silicate, CaSi2O5
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formula: Ca Mn Si H O5
compound: <missing>
formula_title: <missing>
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b: 7.211
c: 8.693
alpha: 90
beta: 90
gamma: 90
cell_volume: 365.894
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pub_title:
 Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
 single-crystal X-ray, FTIR, and structure modeling study
 Sample: at T = 100 K

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formula: Ca5 P3 O12 F
compound: <missing>
formula_title: <missing>
a: 9.3940
b: 9.3940
c: 6.8967
alpha: 90
beta: 90
gamma: 120
cell_volume: 527.076
crystal_density: 3.178
atoms_sites: ["Ca1", "Ca2", "P", "O1", "O2", "O3", "F"]
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pub_title:
 Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
 substituted crystals
 Sample: La,Gd-FAp

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formula: Na3 Ce2 C4 O12 F
compound: <missing>
formula_title: <missing>
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b: 5.0612
c: 22.820
alpha: 90
beta: 90
gamma: 120
cell_volume: 506.236
crystal_density: 3.990
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pub_title:
 Lukechangite-(Ce), a new rare-earth-fluorocarbonate mineral from
 Mont Saint-Hilaire, Quebec
 Note: U(1,2) for Na1, O1, O2 and F changed to match symmetry constraints.
 Note: U(2,3) for O2 changed to match symmetry constraints.

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formula: Ba Ce2 (Na Ca) F C4 O12
compound: <missing>
formula_title: <missing>
a: 5.0905
b: 5.0905
c: 23.102
alpha: 90
beta: 90
gamma: 120
cell_volume: 518.443
crystal_density: 4.738
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pub_title:
 Cordylite-(Ce): A crystal chemical investigation of material from four
 localities, including type material
 Sample: from Narssarssuk, Greenland, type sample, determined by the Vienna group
 refinement based on F2

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formula: Ba Ce2 Na F C4 O12
compound: <missing>
formula_title: <missing>
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b: 5.1011
c: 23.096
alpha: 90
beta: 90
gamma: 120
cell_volume: 520.469
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pub_title:
 Cordylite-(Ce): A crystal chemical investigation of material from four
 localities, including type material
 Sample: from Narssarssuk, Greenland, determined by the Vienna group,
 refinement based on F2

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formula: Fe2.45 Si.55 O4
compound: <missing>
formula_title: <missing>
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b: 11.8936
c: 8.3684
alpha: 90
beta: 90
gamma: 90
cell_volume: 582.840
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atoms_aniso_label: ["Fe1", "Fe2", "Fe3", "Si", "Fe", "O1", "O2", "O3", "O4"]
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pub_title:
 Crystal structure of a new spinelloid with the wadsleyite structure in the
 system Fe2SiO4-Fe3O4 and implications for the Earth's mantle
 Fe2.45Si.55O4

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formula: Na8 Si7 O18
compound: <missing>
formula_title: Na8Si[Si6O18]
a: 7.180
b: 7.180
c: 7.180
alpha: 87.26
beta: 87.26
gamma: 87.26
cell_volume: 368.916
crystal_density: 3.009
atoms_sites: ["Na1", "Na2", "Na3", "Si1", "Si2", "O1", "O2", "O3"]
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pub_title:
 Sodium heptasilicate: A high-pressure silicate with six-membered rings of
 tetrahedra interconnected by SiO6 octahedra: (Na8Si[Si6O18])

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compound: <missing>
formula_title: <missing>
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b: 6.589
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beta: 90
gamma: 90
cell_volume: 252.067
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pub_title:
 Pretulite, ScPO4, a new scandium mineral from the Styrian and Lower Austrian
 lazulite occurrences, Austria

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formula: Mn Si2 O5
compound: <missing>
pub_title: MnSi2O5 with the titanite structure: A new high-pressure phase in the MnO-SiO2 binary
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formula: Mn3 O4
compound: <missing>
formula_title: <missing>
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b: 5.7691
c: 9.4605
alpha: 90
beta: 90
gamma: 90
cell_volume: 314.869
crystal_density: 4.827
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pub_title:
 The influence of iron substitution on the magnetic properties of hausmannite,
 Mn(Fe,Mn)2O4
 Sample at T = 295 K, natural

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formula: Mn2.938 Fe.062 O4
compound: <missing>
formula_title: <missing>
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c: 9.432
alpha: 90
beta: 90
gamma: 90
cell_volume: 314.672
crystal_density: 4.831
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pub_title:
 The influence of iron substitution on the magnetic properties of hausmannite,
 Mn(Fe,Mn)2O4
 Sample at T = 295 K, natural

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formula: (Mn2.703 Fe.297) O4
compound: <missing>
formula_title: <missing>
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b: 5.7843
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alpha: 90
beta: 90
gamma: 90
cell_volume: 311.060
crystal_density: 4.892
atoms_sites: ["Mn2+", "Fe2+", "Mn3+", "Fe3+", "O"]
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pub_title:
 The influence of iron substitution on the magnetic properties of hausmannite,
 Mn(Fe,Mn)2O4
 Sample at T = 295 K, synthetic

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formula: Al Si H O4
compound: <missing>
pub_title: Synthesis, crystal structure, and phase relations of AlSiO3OH, a high-pressure hydrous phase
formula_title: AlSiO3OH
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b: 4.33462
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cell_volume: 213.006
crystal_density: 3.744
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formula: (Ti.74 Al.26) Ca Si O5
compound: <missing>
formula_title: <missing>
a: 7.0469
b: 8.6901
c: 6.5372
alpha: 90
beta: 113.944
gamma: 90
cell_volume: 365.876
crystal_density: 3.460
atoms_sites: ["Ti", "Al", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Thermal annealing behaviour of radiation damaged titanite
 Sample is heated Cardiff titanite, 1123 K for 3 days

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formula: (Fe Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.14578
b: 8.14578
c: 8.14578
alpha: 90
beta: 90
gamma: 90
cell_volume: 540.503
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atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 The temperature dependence of the cation distribution in synthetic hercynite
 (FeAl2O4) from in-situ neutron structure refinements
 Sample at T = 298 K

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formula: Fe1.001 Al2 O4
compound: <missing>
formula_title: <missing>
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alpha: 90
beta: 90
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cell_volume: 553.036
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atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 The temperature dependence of the cation distribution in synthetic hercynite
 (FeAl2O4) from in-situ neutron structure refinements
 Sample at T = 1173 K

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formula: (Fe Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.21252
b: 8.21252
c: 8.21252
alpha: 90
beta: 90
gamma: 90
cell_volume: 553.897
crystal_density: 4.168
atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 The temperature dependence of the cation distribution in synthetic hercynite
 (FeAl2O4) from in-situ neutron structure refinements
 Sample at T = 1223 K

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formula: (Fe.99 Al2.01) O4
compound: <missing>
formula_title: <missing>
a: 8.21680
b: 8.21680
c: 8.21680
alpha: 90
beta: 90
gamma: 90
cell_volume: 554.764
crystal_density: 4.155
atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 The temperature dependence of the cation distribution in synthetic hercynite
 (FeAl2O4) from in-situ neutron structure refinements
 Sample at T = 1273 K

qdat:
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formula: (Fe Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.22103
b: 8.22103
c: 8.22103
alpha: 90
beta: 90
gamma: 90
cell_volume: 555.621
crystal_density: 4.156
atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 The temperature dependence of the cation distribution in synthetic hercynite
 (FeAl2O4) from in-situ neutron structure refinements
 Sample at T = 1323 K

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formula: Fe.999 Al2 O4
compound: <missing>
formula_title: <missing>
a: 8.22525
b: 8.22525
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alpha: 90
beta: 90
gamma: 90
cell_volume: 556.477
crystal_density: 4.148
atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 The temperature dependence of the cation distribution in synthetic hercynite
 (FeAl2O4) from in-situ neutron structure refinements
 Sample at T = 1373 K

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formula: (Fe Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.22939
b: 8.22939
c: 8.22939
alpha: 90
beta: 90
gamma: 90
cell_volume: 557.318
crystal_density: 4.143
atoms_sites: ["Fe", "Al", "Fe", "Al", "O"]
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pub_title:
 The temperature dependence of the cation distribution in synthetic hercynite
 (FeAl2O4) from in-situ neutron structure refinements
 Sample at T = 1423 K

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formula: (Mg.786 Mn.214) Si O3
compound: <missing>
formula_title: <missing>
a: 9.4199
b: 8.7830
c: 5.0201
alpha: 90
beta: 103.050
gamma: 90
cell_volume: 404.611
crystal_density: 3.511
atoms_sites: ["Mg1", "Mn1", "Mn2", "Mg2", "Si", "O1", "O2", "O3"]
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pub_title:
 High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
 Influence of cation size and electronic structure
 Sample at P = 5.2 GPa

qdat:
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formula: (Mg Ti2) O5
compound: <missing>
formula_title: <missing>
a: 9.7131
b: 10.0190
c: 3.7363
alpha: 90
beta: 90
gamma: 90
cell_volume: 363.600
crystal_density: 3.655
atoms_sites: ["Mg1", "Ti1", "Ti2", "Mg2", "O1", "O2", "O3"]
atoms_x: QCUxAEAlMQDwJQgA8CUIAMBaDQAwzQIAACQTAA==
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atoms_aniso_u23: 0
pub_title:
 Comparative high-pressure crystal chemistry of karrooite, MgTi2O5, with
 different ordering states
 Sample P600, x(Ti) in M1 = .070, P = 0 GPa

qdat:
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formula: Fe3 O4
compound: <missing>
formula_title: Fe3O4
a: 2.7992
b: 9.4097
c: 9.4832
alpha: 90
beta: 90
gamma: 90
cell_volume: 249.784
crystal_density: 6.157
atoms_sites: ["Fe2+", "Fe3+", "O1", "O2", "O3"]
atoms_x: gDAsAMADDwBA4h4AgPwKAAAREgA=
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pub_title:
 In situ structure determination of the high-pressure phase of Fe3O4
 Sample data recorded at P = 23.96 GPa, T = = 823 K

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pub_title:
 High-resolution synchrotron X-ray powder diffraction and Rietveld structure
 refinement of two (Mg.95,Fe.05)SiO3 perovskite samples synthesized under
 different oxygen fugacity conditions
 Sample PV-A

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pub_title:
 High-resolution synchrotron X-ray powder diffraction and Rietveld structure
 refinement of two (Mg.95,Fe.05)SiO3 perovskite samples synthesized under
 different oxygen fugacity conditions
 Sample PV-B

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formula: (Mg1.54 Sc.23) Li.23 Si2 O6
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formula_title: <missing>
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pub_title:
 A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
 of the Pbcn - P2_1cn phase transition in protopyroxene
 Sample at P = 0.00 GPa, (Mg1.54Li.23Sc.23)Si2O6

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formula_title: <missing>
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pub_title:
 Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
 titanites
 P = 1 atm

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formula_title: <missing>
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pub_title:
 Thermodynamics and kinetics of cation ordering in MgAl2O4 spinel up to 1600 C
 from in situ neutron diffraction
 Data collected at IPNS, Argonne National Laboratory,
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formula: Fe V H2 O5
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pub_title: Schubnelite, [Fe(VO4)(H2O)], a novel heteropolyhedral framework mineral
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compound: <missing>
pub_title: Toward the crystal structure of nagyagite, [Pb(Pb,Sb)S2][(Au,Te)]
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pub_title:
 In situ study of the goethite-hematite phase transformation by real time
 synchrotron powder diffraction
 Sample at T = 25 C

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formula: Mg.939 Al2.041 O4
compound: <missing>
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pub_title:
 In situ powder neutron diffraction of cation partitioning vs. pressure in
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 Sample at P = 0.0 kbar

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pub_title: Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 Sample: x = .05
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formula: Ca Al Si F O4
compound: <missing>
pub_title: The synthesis and crystal structure of CaAlFSiO4, the Al-F analog of titanite
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formula: Ca5 P3 O13 H
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beta: 90
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pub_title:
 Rietveld refinement of the crystallographic structure of human dental
 enamel apatites
 Sample: H6L, synthetic

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formula: Ca Si O3
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pub_title: Crystal structure and compressibility of a two-layer polytype of pseudowollastonite (CaSiO3)
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formula: K Al Si O4
compound: <missing>
pub_title: X-ray study of the trigonal-hexagonal phase transition in metamorphic kalsilite
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pub_title:
 New data on the crystal-chemistry of fluoborite
 by means of SREF, SIMS and EMP analysis
 Sample: Fbor 2V-43 n.2

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formula_title: <missing>
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pub_title:
 New data on the crystal-chemistry of fluoborite
 by means of SREF, SIMS and EMP analysis
 Sample: Fbor HV-43 n.3

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formula: H1.714 Fe O2
compound: <missing>
pub_title: The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2 Sample: T = 10 K
formula_title: Fe(OH)2
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b: 3.25919
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formula: Ca Al F4 O2
compound: <missing>
pub_title: The crystal structure of gearksutite, CaAlF4(OH).H2O
formula_title: <missing>
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formula: (Si3 Al) Fe3 K.956 O12
compound: <missing>
formula_title: <missing>
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b: 9.3367
c: 10.3086
alpha: 90
beta: 100.16
gamma: 90
cell_volume: 510.634
crystal_density: 3.305
atoms_sites: ["SiT", "AlT", "Fe1", "Fe2", "K", "O1", "O2", "O3", "O4"]
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pub_title:
 Spectroscopic and structural properties of synthetic micas on the
 annite-siderophyllite binary: Synthesis, crystal structure refinement,
 Mossbauer, and infrared spectroscopy
 Sample: A44

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formula: Fe3 O4
compound: <missing>
formula_title: <missing>
a: 8.3965
b: 8.3965
c: 8.3965
alpha: 90
beta: 90
gamma: 90
cell_volume: 591.963
crystal_density: 5.196
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pub_title:
 Equation of state of magnetite and its high-pressure modification:
 Thermodynamics of the Fe-O system at high pressure
 Sample at P = 0 GPa

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formula: Mg3 Al2 Si3 O12
compound: <missing>
pub_title: Leverage analysis and structure refinement of minerals Sample: from Dora Maira 3
formula_title: <missing>
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compound: <missing>
formula_title: <missing>
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b: 4.612
c: 9.374
alpha: 90
beta: 90
gamma: 120
cell_volume: 172.677
crystal_density: 3.746
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pub_title:
 The crystal structure of peprossiite-(Ce), and anhydrous REE and Al mica-like borate
 with square-pyramidal coordination for Al
 Sample: Pep1

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b: 4.596
c: 9.309
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beta: 90
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pub_title:
 The crystal structure of peprossiite-(Ce), and anhydrous REE and Al mica-like
 borate with square-pyramidal coordination for Al
 Sample: Pep2

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formula: Te2 Zn6 Cu3 O18 Ag.24 Pb.3 Cl.84 H6
compound: <missing>
formula_title: <missing>
a: 10.145
b: 10.145
c: 4.9925
alpha: 90
beta: 90
gamma: 120
cell_volume: 444.993
crystal_density: 4.665
atoms_sites: ["Te", "Zn", "Cu", "O", "O-H", "Ag", "Pb", "Cl"]
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pub_title:
 Quetzalcoatlite: New octahedral-tetrahedral structure from 2x2x40 micron
 crystal at the Advanced Photon Source-GSE-CARS Facility

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formula: Mg O2
compound: <missing>
formula_title: <missing>
a: 3.1264
b: 3.1264
c: 4.7315
alpha: 90
beta: 90
gamma: 120
cell_volume: 40.051
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pub_title:
 Compression mechanism of brucite: An investigation by the structural refinement
 under pressure
 Sample: P = .6 GPa

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formula: Mg2 Si O4
compound: <missing>
formula_title: <missing>
a: 5.6978
b: 11.4620
c: 8.2571
alpha: 90
beta: 90
gamma: 90
cell_volume: 539.256
crystal_density: 3.466
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pub_title:
 Comparative high-pressure crystal chemistry of wadsleyite,
 beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
 Sample: P = 0.00 GPa, X = .00

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formula: Fe2.33 Si.67 O4
compound: <missing>
pub_title: High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4 Pressure = 0.00 GPa
formula_title: <missing>
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c: 8.3772
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formula: Si2.498 Al2.001 Ti1.501 Ca3 O14
compound: <missing>
pub_title: Structure and stability of the high-pressure phase, Ca3TiSi2(Al,Ti,Si)3O14
formula_title: Ca3TiSi2(Al,Ti,Si)3O14
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b: 7.943
c: 4.930
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beta: 90
gamma: 120
cell_volume: 269.368
crystal_density: 3.330
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formula: Pb3 W O5 Cl2
compound: <missing>
pub_title: Crystal-structure determination of pinalite
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b: 13.067
c: 5.617
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formula: Al2 Ca2 O5
compound: <missing>
formula_title: Ca2Al2O5
a: 5.2281
b: 14.4686
c: 5.4004
alpha: 90
beta: 90
gamma: 90
cell_volume: 408.504
crystal_density: 3.481
atoms_sites: ["Al1", "Al2", "Ca", "O1", "O2", "O3"]
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pub_title:
 Rietveld analysis of dicalcium aluminate (Ca2Al2O5) -
 A new high pressure phase with the Brownmillerite type structure

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formula: Pb.92 Sn1.07 Fe.01 S3
compound: <missing>
formula_title: <missing>
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alpha: 90
beta: 90
gamma: 90
cell_volume: 466.229
crystal_density: 5.904
atoms_sites: ["PbA", "SnA", "SnB", "FeB", "S1", "S2", "S3"]
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pub_title:
 Suredaite, PbSnS3, a new mineral species, from the Pirquitas Ag-Sn deposit,
 NW-Argentina: Mineralogy and crystal structure

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formula: Fe (Ti.87 Ni.13) (P.97 Si.03)
compound: Kaidun chondritic meteorite, South Yemen
pub_title: Florenskyite, FeTiP, a new phosphide from the Kaidun meteorite
formula_title: <missing>
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formula: Al1.98 Mg O4
compound: <missing>
formula_title: <missing>
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b: 8.0844
c: 8.0844
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.376
crystal_density: 3.563
atoms_sites: ["Al", "Mg", "O"]
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pub_title:
 Cation ordering and structural variations with temperature in
 MgAl2O4 spinel: An X-ray single crystal study
 Sample: SP3

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formula: Al1.97 Cr.25 Si.78 O5.22
compound: <missing>
pub_title: Crystal structure of Cr-mullite Sample: fixed slit, monochromatic
formula_title: <missing>
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formula: Tl Si Al O4
compound: <missing>
formula_title: TlAlSiO4
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b: 9.4232
c: 8.2629
alpha: 90
beta: 90
gamma: 90.01
cell_volume: 421.200
crystal_density: 5.101
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pub_title:
 The crystal structure of TlAlSiO4: The role of inert pairs in exclusion
 of Tl from silicate minerals

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formula: Ca Ti Si O5
compound: <missing>
formula_title: <missing>
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b: 8.7108
c: 6.5534
alpha: 90
beta: 113.786
gamma: 90
cell_volume: 368.643
crystal_density: 3.532
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pub_title:
 In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
 and high temperature
 Sample #001 at P = 0.21 GPa, T = 300 K

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formula: Fe Ge O3
compound: <missing>
formula_title: <missing>
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b: 9.140
c: 5.205
alpha: 90
beta: 101.80
gamma: 90
cell_volume: 456.277
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pub_title:
 Single-crystal X-ray diffraction study of FeGeO3 high-P clinopyroxene
 (C2/c) up to 8.2 GPa
 Sample at P = 0 GPa

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formula: Fe2.024 Zn.976 O4
compound: <missing>
formula_title: <missing>
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b: 8.4418
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alpha: 90
beta: 90
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pub_title:
 Cation distribution in synthetic zinc ferrite (Zn0.97Fe2.02O4) from
 in situ high temperature neutron powder diffraction
 Sample at T = 300 K

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formula: Ca2 Si B2 O7
compound: <missing>
formula_title: <missing>
a: 7.1248
b: 7.1248
c: 4.8177
alpha: 90
beta: 90
gamma: 90
cell_volume: 244.560
crystal_density: 3.284
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pub_title:
 Rietveld refinement of okayamalite, Ca2SiB2O7: Structural evidence for the
 B/Si ordered distribution

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formula: Ca.5 Mg Al3 O6
compound: <missing>
pub_title: Crystal structure of MaMg2Al6O12, a new Al-rich high pressure form
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formula: (Mg1.84 Fe.16) Si O4
compound: <missing>
formula_title: <missing>
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alpha: 90
beta: 90
gamma: 90
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pub_title:
 Determination of site population in olivine: Warnings on X-ray data
 treatment and refinement
 Sample: F-refinement using CRYSTALS, the "best" model
 Fo92Fa08

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formula: Li (Si Al) O4
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pub_title: Al, Si order in the crystal structure of alpha-eucryptite (LiAlSiO4) Not the correct model
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formula: Si Zr O4
compound: <missing>
formula_title: <missing>
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b: 6.6102
c: 5.986
alpha: 90
beta: 90
gamma: 90
cell_volume: 261.557
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pub_title:
 Rare-earth elements in synthetic zircon: Part 2. A single-crystal
 X-ray study of xenotime substitution
 Sample: pure zircon #38

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formula: (K.69 Th.31) Ti O3
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formula_title: (K.67Th.33)TiO3
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b: 3.9007
c: 7.8099
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beta: 90
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pub_title:
 Crystal structure of novel high-pressure perovskite K2/3Th1/3TiO3,
 a possible host for Th in the upper mantle

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formula: (Ni.3 Mg1.7) Si O4
compound: <missing>
formula_title: <missing>
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c: 5.9696
alpha: 90
beta: 90
gamma: 90
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pub_title:
 Composition and temperature dependence of cation ordering in Ni-Mg olivine solid solutions:
 a time-of-flight neutron powder diffraction and EXAFS study
 Sample: Mg85Ni15 at room temperature

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pub_title:
 Composition and temperature dependence of cation ordering in Ni-Mg olivine solid solutions:
 A time-of-flight neutron powder diffraction and EXAFS study
 Sample: Mg50Ni50 at room temperature

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pub_title:
 Carraraite and zaccagnaite, two new minerals from the Carrara marble quarries:
 their chemical compositions, physical properties and structural features

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pub_title:
 Evidence for an I2/a to Imab phase transition in the silica
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 Sample: T = 298 K, neutron

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pub_title:
 Evidence for an I2/a to Imab phase transition in the silica
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 Sample: T = 1354 K

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pub_title:
 Crystal structure of phase X, a high pressure alkali-rich hydrous silicate
 and its anhydrous equivalent
 Sample: JKW42

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pub_title:
 Crystal structure of phase X, a high pressure alkali-rich hydrous silicate
 and its anhydrous equivalent
 Sample: JKW56

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pub_title: Crystal structures of Na and K aluminate mullites Sample: Na
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pub_title:
 The crystal structure and cation ordering of phase-X -
 (K1-x-n)2(Mg1-n[Al,Cr]n)2Si2O7H2x: A potential K- and H-bearing
 phase in the mantle

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formula: Fe.99 O
compound: <missing>
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formula: Fe3 O4
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pub_title:
 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 103 K

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pub_title:
 The crystal structures of grossular and spessartine between 100 and 600 K
 and the crystal chemistry of grossular-spessartine solid solutions
 Sample: T = 103 K

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pub_title:
 The structures of becquerelite and Sr-exchanged becquerelite
 put occ in tables
 Sample: Sr-exchanged becquerelite

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 0 GPa

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formula: Ag Sb S2
compound: <missing>
pub_title: The new mineral baumstarkite and a structural reinvestigation of aramayoite and miargyrite
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formula: (Mg Al2) O4
compound: <missing>
pub_title: Kinetics of cation ordering in synthetic MgAl2O4 spinel Sample: annealed at 1000 deg C for 12h
formula_title: <missing>
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b: 8.0832
c: 8.0832
alpha: 90
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formula: Si O2
compound: <missing>
formula_title: <missing>
a: 4.097
b: 5.0462
c: 4.4946
alpha: 90
beta: 90
gamma: 90
cell_volume: 92.923
crystal_density: 4.295
atoms_sites: ["Si", "O"]
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pub_title:
 Characterization of a high-pressure phase of silica from the
 Martian meteorite Shergotty
 alpha-PbO2-like

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formula: (Al1.999 Mg1.001) 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: ["Al", "Mg", "Mg", "Al", "O"]
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pub_title:
 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
 hercynite series by single-crystal X-ray diffraction
 Sample: SP3/10a

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formula: Ca Ti O3
compound: <missing>
pub_title: Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure Sample: CaTiO3, x = 0.0
formula_title: <missing>
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alpha: 90
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cell_volume: 224.207
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formula: (Ca.75 Sr.25) Ti O3
compound: <missing>
formula_title: <missing>
a: 5.4440
b: 5.4591
c: 7.7213
alpha: 90
beta: 90
gamma: 90
cell_volume: 229.472
crystal_density: 4.279
atoms_sites: ["Ca", "Sr", "Ti", "O1", "O2"]
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.75Sr.25TiO3, x = 0.25

qdat:
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formula: (Ca.5 Sr.5) Ti O3
compound: <missing>
formula_title: <missing>
a: 5.4677
b: 5.4713
c: 7.7390
alpha: 90
beta: 90
gamma: 90
cell_volume: 231.516
crystal_density: 4.583
atoms_sites: ["Ca", "Sr", "Ti", "O1", "O2"]
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.5Sr.5TiO3, x = 0.5

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formula: (Ca.4 Sr.6) Ti O3
compound: <missing>
formula_title: <missing>
a: 5.4784
b: 5.4791
c: 7.7517
alpha: 90
beta: 90
gamma: 90
cell_volume: 232.680
crystal_density: 4.695
atoms_sites: ["Ca", "Sr", "Ti", "O1", "O2"]
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.4Sr.6TiO3, x = 0.6

qdat:
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formula: (Ca.35 Sr.65) Ti O3
compound: <missing>
formula_title: <missing>
a: 5.4801
b: 5.4801
c: 7.7619
alpha: 90
beta: 90
gamma: 90
cell_volume: 233.101
crystal_density: 4.755
atoms_sites: ["Ca", "Sr", "Ti", "O1", "O2"]
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.35Sr.65TiO3, x = 0.65

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formula: Sr Ti O3
compound: <missing>
pub_title: Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure Sample: SrTiO3, x = 1.0
formula_title: <missing>
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formula: (Ca.35 Sr.65) Ti O3
compound: <missing>
formula_title: <missing>
a: 5.423
b: 5.420
c: 7.647
alpha: 90
beta: 90
gamma: 90
cell_volume: 224.766
crystal_density: 4.931
atoms_sites: ["Ca", "Sr", "Ti", "O1", "O2"]
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: P = 4.1 GPa, Ca.35Sr.65TiO3

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formula: (Ca.35 Sr.65) Ti O3
compound: <missing>
formula_title: <missing>
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b: 5.412
c: 7.637
alpha: 90
beta: 90
gamma: 90
cell_volume: 223.810
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atoms_sites: ["Ca", "Sr", "Ti", "O1", "O2"]
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: P = 7.0 GPa, Ca.35Sr.65TiO3

qdat:
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formula: (Fe1.5 Ni.5) P
compound: <missing>
formula_title: <missing>
a: 5.792
b: 3.564
c: 6.691
alpha: 90
beta: 90
gamma: 90
cell_volume: 138.120
crystal_density: 6.929
atoms_sites: ["Fe1", "Ni1", "Fe2", "Ni2", "P"]
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pub_title:
 Allabogdanite, (Fe,Ni)2P, a new mineral from the Onello meteorite:
 The occurence and crystal structure

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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 23.1 GPa
formula_title: <missing>
a: 4.4818
b: 4.4818
c: 13.9150
alpha: 90
beta: 90
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formula: Mn.5 O2.544 Na.364 H1.088
compound: <missing>
pub_title: Structure of synthetic Na-rich birnessite: Evidence for a triclinic one-layer unit cell
formula_title: <missing>
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b: 2.9547
c: 7.334
alpha: 78.72
beta: 101.79
gamma: 122.33
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formula: (Al2 Mg) O4
compound: <missing>
formula_title: <missing>
a: 8.08149
b: 8.08149
c: 8.08149
alpha: 90
beta: 90
gamma: 90
cell_volume: 527.806
crystal_density: 3.581
atoms_sites: ["AlM", "MgM", "MgT", "AlT", "O"]
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pub_title:
 Synthetic MgAl2O4 (spinel) at high pressure conditions (0.0001-30 GPa):
 A synchrotron X-ray powder diffraction study
 P = 0.0 GPa

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formula: Ca Sn Si O5
compound: <missing>
pub_title: Pressure-induced phase transition in malayaite, CaSnOSiO4 Sample: at P = 0.0 GPa
formula_title: <missing>
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c: 6.6677
alpha: 90
beta: 113.362
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cell_volume: 389.210
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 7.3936910
b: 6
c: 3.4641016
alpha: 90
beta: 117.9383
gamma: 90
cell_volume: 135.765
crystal_density: 9.823
atoms_sites: ["Mg1", "Mg2", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAADQEhMAIKEHAGDjFgBg4xYA
atoms_y: +PI3AEBCDwAIFgUACBYFAEBCDwD48jcA
atoms_z: QEIPAEBCDwDYKBgAKLcMAFjNEQBYzREA
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pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #1 based on HCP stacking sequence ABAB. Has the bonding topology of
 observed HT-C2/c pyroxenes.
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

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formula: (Ti Mg2) O4
compound: <missing>
formula_title: <missing>
a: 8.4469
b: 8.4469
c: 8.4469
alpha: 90
beta: 90
gamma: 90
cell_volume: 602.687
crystal_density: 3.537
atoms_sites: ["Ti", "Mg", "MgT", "TiT", "O"]
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pub_title:
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 90 C

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formula: Pb3 O4
compound: <missing>
formula_title: <missing>
a: 9.3812
b: 6.4610
c: 3.3168
alpha: 90
beta: 90
gamma: 90
cell_volume: 201.038
crystal_density: 11.326
atoms_sites: ["Pb1", "Pb2", "O1", "O2"]
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pub_title:
 Bulk modulus and high-pressure crystal structures of minium, Pb3O4,
 determined by X-ray powder diffraction
 Sample: Phase III of Pb3O4 at 13.3 GPa

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formula: Na Cr Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.5720
b: 8.7094
c: 5.2678
alpha: 90
beta: 107.498
gamma: 90
cell_volume: 418.836
crystal_density: 3.602
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pub_title:
 High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of
 anisotropic compression in pyroxenes
 Sample: P = 0.0001 GPa
 Note: altered y-coordinate of O2

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formula: U O8 H8
compound: <missing>
pub_title: Studtite, [(UO2)(O2)(H2O)2](H2O)2: The first structure of a peroxide mineral
formula_title: <missing>
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formula: Ca Ti2 O6
compound: <missing>
pub_title: The crystal structure of chromian kassite from the Saranovskoye deposit, Northern Urals, Russia
formula_title: <missing>
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b: 9.009
c: 9.557
alpha: 90
beta: 90.43
gamma: 90
cell_volume: 454.160
crystal_density: 3.391
atoms_sites: ["Ca", "Ti1", "Ti2", "O1", "O1a", "O2", "O2a", "O3", "O3a"]
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formula: Si Mg1.996 O4
compound: <missing>
pub_title: Structural systematics of hydrous ringwoodite and water in Earth's interior Sample: Ringby4
formula_title: <missing>
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b: 8.0633
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beta: 90
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crystal_density: 3.563
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formula: Si.994 Mg1.944 O4
compound: <missing>
pub_title: Structural systematics of hydrous ringwoodite and water in Earth's interior Sample: Ringby2
formula_title: <missing>
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b: 8.0682
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beta: 90
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crystal_density: 3.520
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formula: Si Mg1.946 O4
compound: <missing>
pub_title: Structural systematics of hydrous ringwoodite and water in Earth's interior Sample: Ringby5
formula_title: <missing>
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beta: 90
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formula: Si.995 Mg1.708 Fe.206 O4
compound: <missing>
pub_title: Structural systematics of hydrous ringwoodite and water in Earth's interior Sample: SZ0107
formula_title: <missing>
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b: 8.09027
c: 8.09027
alpha: 90
beta: 90
gamma: 90
cell_volume: 529.528
crystal_density: 3.637
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formula: Si Mg1.738 Fe.216 O4
compound: <missing>
pub_title: Structural systematics of hydrous ringwoodite and water in Earth's interior Sample: SZ0002
formula_title: <missing>
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b: 8.0904
c: 8.0904
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beta: 90
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formula: Si Mg1.732 Fe.23 O4
compound: <missing>
pub_title: Structural systematics of hydrous ringwoodite and water in Earth's interior Sample: SZ9901
formula_title: <missing>
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b: 8.0944
c: 8.0944
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beta: 90
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crystal_density: 3.683
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formula: Si.987 Mg1.664 Fe.258 O4
compound: <missing>
pub_title: Structural systematics of hydrous ringwoodite and water in Earth's interior Sample: SZ0104
formula_title: <missing>
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b: 8.1053
c: 8.1053
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beta: 90
gamma: 90
cell_volume: 532.485
crystal_density: 3.657
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formula: Fe O2
compound: <missing>
pub_title: Variation of hydrogen bonded O...O distances in goethite at high pressure Sample at P = 0 GPa
formula_title: <missing>
a: 4.6250
b: 9.9900
c: 3.0370
alpha: 90
beta: 90
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cell_volume: 140.321
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formula: K C D O3
compound: <missing>
formula_title: <missing>
a: 15.192
b: 5.6290
c: 3.7067
alpha: 90
beta: 104.538
gamma: 90
cell_volume: 306.832
crystal_density: 2.189
atoms_sites: ["K1", "C1", "D1", "O1", "O2", "O3"]
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pub_title:
 Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
 and local structural changes around hydrogen atoms
 Sample: at P = 0 GPa

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formula: Cu11.622 Hg.198 (Sb2.32 As1.68) S13
compound: <missing>
formula_title: <missing>
a: 10.3310
b: 10.3310
c: 10.3310
alpha: 90
beta: 90
gamma: 90
cell_volume: 1102.623
crystal_density: 4.830
atoms_sites: ["CuM1", "HgM1", "CuM2", "SbX", "AsX", "S1", "S2"]
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pub_title:
 Structural variations in mercurian tetrahedrite
 Sample A2 from the Spring Creek Claims in Harney County, Oregon

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formula: Mg1.85 Ca.15 Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.291
b: 8.679
c: 4.963
alpha: 90
beta: 102.22
gamma: 90
cell_volume: 391.132
crystal_density: 3.450
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pub_title:
 High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
 Sample: P = 6.2 GPa

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compound: <missing>
formula_title: <missing>
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alpha: 90
beta: 90
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cell_volume: 248.609
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atoms_aniso_u23: 0
pub_title:
 Halite-sylvite thermoelasticity
 Sample: msl515031, T = 25 C, P = 0.0 kbar, cell volume = 248.61 ang**3

qdat:
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formula: Na Cl
compound: <missing>
formula_title: <missing>
a: 5.6401
b: 5.6401
c: 5.6401
alpha: 90
beta: 90
gamma: 90
cell_volume: 179.416
crystal_density: 2.164
atoms_sites: ["Na", "Cl"]
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pub_title:
 Halite-sylvite thermoelasticity
 Sample: msl416031, T = 25 C, P = 0.0 kbar, cell volume = 179.42 ang**3

qdat:
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formula: Na4 Al3 Si3 O12 Cl
compound: <missing>
formula_title: <missing>
a: 8.88696
b: 8.88696
c: 8.88696
alpha: 90
beta: 90
gamma: 90
cell_volume: 701.875
crystal_density: 2.293
atoms_sites: ["Na", "Al", "Si", "O", "Cl"]
atoms_x: sNsKAEBCDwBAQg8AcIcIAAAAAAA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Sodalite: High-temperature structures obtained from synchrotron radiation
 and Rietveld refinements
 Sample: T = 28 C

qdat:
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formula: Ca2 Fe2 O5
compound: Synthetic
formula_title: <missing>
a: 5.4268
b: 14.7631
c: 5.5969
alpha: 90
beta: 90
gamma: 90
cell_volume: 448.403
crystal_density: 4.027
atoms_sites: ["Ca", "FeM", "FeT", "O1", "O2", "O3"]
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pub_title:
 Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
 Single-crystal X-ray diffraction at 25 deg C and high temperature
 X-ray powder diffraction (25 C <= T <= 1000 C)
 Sample: bx000_1

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formula: Ca2 (Fe1.886 Al.114) O5
compound: Synthetic
formula_title: <missing>
a: 5.4217
b: 14.7432
c: 5.5960
alpha: 90
beta: 90
gamma: 90
cell_volume: 447.306
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atoms_sites: ["Ca", "FeM", "AlM", "FeT", "AlT", "O1", "O2", "O3"]
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pub_title:
 Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
 Single-crystal X-ray diffraction at 25 deg C and high temperature
 X-ray powder diffraction (25 C <= T <= 1000 C)
 Sample: bht005_2

qdat:
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formula: Al Be Si4 O12 Na4 Cl
compound: <missing>
formula_title: <missing>
a: 8.640
b: 8.640
c: 8.873
alpha: 90
beta: 90
gamma: 90
cell_volume: 662.366
crystal_density: 2.345
atoms_sites: ["Al", "Be", "Si", "O1", "O2", "O3", "Na", "Cl"]
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 20 C, data from Hassan and Grundy (1991)

qdat:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 7.394
b: 6
c: 3.464
alpha: 90
beta: 117.9
gamma: 90
cell_volume: 135.814
crystal_density: 9.819
atoms_sites: ["Mg1", "Mg2", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAADQEhMAIKEHAGDjFgBg4xYA
atoms_y: +PI3AEBCDwAIFgUACBYFAEBCDwD48jcA
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model with O3-O3-O3 angle = 240 and model oxygen radius = 1
 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience

qdat:
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formula: Mg Ca Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.756
b: 9.067
c: 5.235
alpha: 90
beta: 108.7
gamma: 90
cell_volume: 438.630
crystal_density: 3.279
atoms_sites: ["Mg", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model diopside after Cameron et al. (1973)
 with O3-O3-O3 angle = 166.4 and model oxygen radius = 1.318

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formula: Fe Si O3
compound: <missing>
formula_title: <missing>
a: 9.552
b: 8.844
c: 5.106
alpha: 90
beta: 103.8
gamma: 90
cell_volume: 418.893
crystal_density: 4.184
atoms_sites: ["Fe", "Fe", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model ferrosilite at 1.87 GPa after Hugh-Jones et al. (1995)
 with O3-O3-O3 angle = 138.3 and model oxygen radius = 1.366

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formula: Cr Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.653
b: 8.944
c: 5.164
alpha: 90
beta: 109.6
gamma: 90
cell_volume: 420.008
crystal_density: 3.592
atoms_sites: ["Cr", "Na", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAQzhIAoCoIAOBZFgDgWRYA
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model kosmochlor after Cameron et al. (1973)
 with O3-O3-O3 angle = 172.0 and model oxygen radius = 1.294

qdat:
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formula: Al Li Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.570
b: 8.717
c: 5.033
alpha: 90
beta: 112.1
gamma: 90
cell_volume: 389.014
crystal_density: 3.177
atoms_sites: ["Al", "Li", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAQzhIAECkIAOBZFgDgWRYA
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model spodumene after Cameron et al. (1973)
 with O3-O3-O3 angle = 189.5 and model oxygen radius = 1.263

qdat:
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formula: Fe Li Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.695
b: 8.919
c: 5.149
alpha: 90
beta: 110.9
gamma: 90
cell_volume: 415.938
crystal_density: 3.433
atoms_sites: ["Fe", "Li", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model lithium iron px after Redhammer et al. (2001)
 with O3-O3-O3 angle = 180.8 and model oxygen radius = 1.287

qdat:
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formula: Ga Li Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.601
b: 8.839
c: 5.103
alpha: 90
beta: 110.7
gamma: 90
cell_volume: 405.101
crystal_density: 3.752
atoms_sites: ["Ga", "Li", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAACAzBIAwC0IAMBWFgDAVhYA
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model lilthium gallium px after Sato et al. (1994)
 with O3-O3-O3 angle = 179.9 and model oxygen radius = 1.276

qdat:
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formula: V Li Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.648
b: 8.898
c: 5.137
alpha: 90
beta: 110.5
gamma: 90
cell_volume: 413.073
crystal_density: 3.378
atoms_sites: ["V", "Li", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAACAzBIAwC0IAMBWFgDAVhYA
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model lithium vanadium px after Satto et al. (1997)
 with O3-O3-O3 angle = 178.1 and model oxygen radius = 1.284

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formula: Sc Li Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.838
b: 9.092
c: 5.249
alpha: 90
beta: 110.1
gamma: 90
cell_volume: 440.912
crystal_density: 3.074
atoms_sites: ["Sc", "Li", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAACAzBIAMCwIAFBYFgBQWBYA
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model lithium scandium px after Hawthorne and Grundy (1977)
 with O3-O3-O3 angle = 175.6 and model oxygen radius = 1.313

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formula: Al Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.527
b: 8.810
c: 5.087
alpha: 90
beta: 110.0
gamma: 90
cell_volume: 401.217
crystal_density: 3.346
atoms_sites: ["Al", "Na", "Si", "O1", "O2", "O3"]
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model jadeite after Clark et al. (1969)
 with O3-O3-O3 angle = 174.7 and model oxygen radius = 1.273

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formula: Mn Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.698
b: 8.973
c: 5.181
alpha: 90
beta: 109.9
gamma: 90
cell_volume: 423.930
crystal_density: 3.605
atoms_sites: ["Mn", "Na", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAQzhIAMCwIAFBYFgBQWBYA
atoms_y: +PI3AEBCDwAIFgUACBYFAEBCDwCgcwAA
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model sodium manganese px after Ohashi et al. (1987)
 with O3-O3-O3 angle = 174.1 and model oxygen radius = 1.297

qdat:
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formula: Fe Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.737
b: 9.009
c: 5.201
alpha: 90
beta: 109.9
gamma: 90
cell_volume: 428.992
crystal_density: 3.577
atoms_sites: ["Fe", "Na", "Si", "O1", "O2", "O3"]
atoms_x: AAAAAAAAAAAQzhIAMCwIAFBYFgBQWBYA
atoms_y: +PI3AEBCDwAIFgUACBYFAEBCDwDAdgAA
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atoms_aniso_u22: 0
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model acmite after Cameron et al. (1973)
 with O3-O3-O3 angle = 174.0 and model oxygen radius = 1.302

qdat:
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formula: Ti Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.791
b: 9.060
c: 5.231
alpha: 90
beta: 109.9
gamma: 90
cell_volume: 436.316
crystal_density: 3.395
atoms_sites: ["Ti", "Na", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model sodium titanium px after Ohashi et al. (1982)
 with O3-O3-O3 angle = 173.9 and model oxygen radius = 1.310

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formula: Sc Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.929
b: 9.189
c: 5.305
alpha: 90
beta: 109.8
gamma: 90
cell_volume: 455.401
crystal_density: 3.210
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model sodium scandium px after Ohashi et al. (1994A)
 with O3-O3-O3 angle = 173.7 and model oxygen radius = 1.328

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formula: V Na Si2 O6
compound: <missing>
formula_title: <missing>
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b: 8.992
c: 5.192
alpha: 90
beta: 109.7
gamma: 90
cell_volume: 426.881
crystal_density: 3.518
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model sodium vanadium px
 with O3-O3-O3 angle = 173.0 and model oxygen radius = 1.300

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formula: Ga Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.640
b: 8.928
c: 5.155
alpha: 90
beta: 109.7
gamma: 90
cell_volume: 417.702
crystal_density: 3.894
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model sodium gallium px after Ohashi et al. (1995)
 with O3-O3-O3 angle = 172.7 and model oxygen radius = 1.291

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formula: In Na Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.967
b: 9.241
c: 5.335
alpha: 90
beta: 109.4
gamma: 90
cell_volume: 463.481
crystal_density: 4.156
atoms_sites: ["In", "Na", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model sodium indium px after Ohashi et al. (1990)
 with O3-O3-O3 angle = 171.0 and model oxygen radius = 1.338

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formula: Ni Ca Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.724
b: 9.043
c: 5.221
alpha: 90
beta: 108.5
gamma: 90
cell_volume: 435.379
crystal_density: 3.828
atoms_sites: ["Ni", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model calcium nickel px after Ghose et al. (1987)
 with O3-O3-O3 angle = 165.2 and model oxygen radius = 1.316

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formula: Co Ca Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.785
b: 9.100
c: 5.254
alpha: 90
beta: 108.5
gamma: 90
cell_volume: 443.659
crystal_density: 3.760
atoms_sites: ["Co", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model calcium cobalt px after Ghose et al. (1987)
 with O3-O3-O3 angle = 165.1 and model oxygen radius = 1.325

qdat:
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formula: Fe Ca Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.828
b: 9.142
c: 5.278
alpha: 90
beta: 108.4
gamma: 90
cell_volume: 449.972
crystal_density: 3.662
atoms_sites: ["Fe", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model hedenbergite after Zhang et al. (1997)
 with O3-O3-O3 angle = 164.4 and model oxygen radius = 1.332

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formula: Mn Ca Si2 O6
compound: <missing>
formula_title: <missing>
a: 9.940
b: 9.248
c: 5.339
alpha: 90
beta: 108.3
gamma: 90
cell_volume: 465.967
crystal_density: 3.523
atoms_sites: ["Mn", "Ca", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model johannsenite after Freed and Peacor (1967)
 with O3-O3-O3 angle = 163.8 and model oxygen radius = 1.348

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formula: Zn Si O3
compound: <missing>
formula_title: <missing>
a: 9.755
b: 9.083
c: 5.244
alpha: 90
beta: 107.9
gamma: 90
cell_volume: 442.152
crystal_density: 4.251
atoms_sites: ["Zn", "Zn", "Si", "O1", "O2", "O3"]
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pub_title:
 Model pyroxenes II: Structural variation as a function of tetrahedral rotation
 model zinc px after Morimoto et al. (1975)
 with O3-O3-O3 angle = 161.3 and model oxygen radius = 1.329

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formula: (Ca4.32 Mn.68) P3 O12 F
compound: <missing>
formula_title: <missing>
a: 9.3429
b: 9.3429
c: 6.8110
alpha: 90
beta: 90
gamma: 120
cell_volume: 514.879
crystal_density: 3.318
atoms_sites: ["Ca1", "Mn1", "Ca2", "Mn2", "P", "O1", "O2", "O3", "F"]
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pub_title:
 Mn-rich fluorapatite from Autria: Crystal structure, chemical analysis, and
 spectroscopic investigations

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formula: Ca Si B O5 H
compound: <missing>
formula_title: <missing>
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b: 7.627
c: 9.659
alpha: 90
beta: 90.255
gamma: 90
cell_volume: 357.292
crystal_density: 2.974
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pub_title:
 The atomic structure of bakerite and its relationship to datolite
 Sample: #45837, single crystal data

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formula: Mg Si O3
compound: Synthetic
pub_title: The flux growth of magnesium silicate perovskite single crystals
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beta: 90
gamma: 90
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formula: Sb2 S3
compound: <missing>
formula_title: <missing>
a: 11.282
b: 3.8296
c: 11.225
alpha: 90
beta: 90
gamma: 90
cell_volume: 484.982
crystal_density: 4.652
atoms_sites: ["Sb1", "Sb2", "S1", "S2", "S3"]
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pub_title:
 Structural variations induced by difference of the inert pair effect
 in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
 Sample #1

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formula: (Sb1.936 Bi.064) S3
compound: <missing>
formula_title: <missing>
a: 11.3122
b: 3.8428
c: 11.221
alpha: 90
beta: 90
gamma: 90
cell_volume: 487.783
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atoms_aniso_label: ["Sb1", "Bi1", "Sb2", "Bi2", "S1", "S2", "S3"]
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pub_title:
 Structural variations induced by difference of the inert pair effect
 in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
 Sample: Sb1.935Bi.065S3

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compound: <missing>
formula_title: <missing>
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b: 3.9709
c: 11.178
alpha: 90
beta: 90
gamma: 90
cell_volume: 502.280
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pub_title:
 Structural variations induced by difference of the inert pair effect
 in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
 Sample #1

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formula: Mn O2
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formula_title: <missing>
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pub_title:
 Neutron and synchrotron X-ray diffraction study of the structures
 and dehydration behaviors of ramsdellite and "groutellite"

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formula: (Mg Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.0834
b: 8.0834
c: 8.0834
alpha: 90
beta: 90
gamma: 90
cell_volume: 528.180
crystal_density: 3.578
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pub_title:
 Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
 diffraction up to 1600 K and 3.2 GPa
 Sample at T = 273 K and P = 0 GPa, inversion parameter x = .320

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formula: Ag Te
compound: <missing>
formula_title: <missing>
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b: 20.100
c: 4.614
alpha: 90
beta: 90
gamma: 90
cell_volume: 823.729
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pub_title:
 Empressite, AgTe, from the Empress-Josephine Mine, Colorado, USA:
 Composition, physical properties, and determination of the crystal structure

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formula: Ca Mg C2 O6
compound: <missing>
formula_title: <missing>
a: 4.8072
b: 4.8072
c: 16.0048
alpha: 90
beta: 90
gamma: 120
cell_volume: 320.306
crystal_density: 2.868
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pub_title:
 Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
 aragonite+magnesite - dolomite reaction boundary
 Sample: P = 3 GPa, T = 296 K

qdat:
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formula: (Ca.5 Mg.5) C O3
compound: <missing>
formula_title: <missing>
a: 4.7924
b: 4.7924
c: 15.8119
alpha: 90
beta: 90
gamma: 120
cell_volume: 314.500
crystal_density: 2.921
atoms_sites: ["Ca", "Mg", "Mg", "Ca", "C", "O"]
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pub_title:
 Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
 aragonite+magnesite - dolomite reaction boundary
 Sample: P = 3 GPa, T = 630 K

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formula: Ca5 P2.928 O13.012 H1.44
compound: <missing>
formula_title: <missing>
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b: 9.4234
c: 6.8801
alpha: 90
beta: 90
gamma: 120
cell_volume: 529.104
crystal_density: 3.143
atoms_sites: ["Ca1", "Ca2", "P", "O1", "O2", "O3", "O4", "H", "OB3"]
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pub_title:
 Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
 of crystals synthesized at 2-4 GPa
 Sample: xt372

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formula: Au Ag Te2
compound: <missing>
formula_title: <missing>
a: 5.124
b: 4.419
c: 7.437
alpha: 90
beta: 89.96
gamma: 90
cell_volume: 168.396
crystal_density: 11.045
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pub_title:
 Ordered distribution of Au and Ag in the crystal structure of muthmannite,
 AuAgTe2, a rare telluride from Sacarimb, Western Romania

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formula: Ca S O4
compound: <missing>
formula_title: CaSO4
a: 6.3769
b: 6.6439
c: 6.1667
alpha: 90
beta: 102.220
gamma: 90
cell_volume: 255.348
crystal_density: 3.541
atoms_sites: ["Ca", "S", "O1", "O2", "O3", "O4"]
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pub_title:
 Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
 at high pressure and temperature
 Sample: P = 11.8 GPa

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formula: Ca S O4
compound: <missing>
formula_title: CaSO4
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b: 7.5347
c: 4.9532
alpha: 90
beta: 90
gamma: 90
cell_volume: 236.484
crystal_density: 3.824
atoms_sites: ["Ca", "S", "O1", "O2", "O3"]
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pub_title:
 Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
 at high pressure and temperature
 Sample: P = 21 GPa, T = 1450 K

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formula: Mg2 Si O4
compound: <missing>
formula_title: <missing>
a: 5.6998
b: 11.4383
c: 8.2573
alpha: 90
beta: 90
gamma: 90
cell_volume: 538.343
crystal_density: 3.472
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pub_title:
 A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
 single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
 Sample: ~150 wt ppm H2O

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formula: Ca2 Si O4 F H
compound: <missing>
pub_title: Ca2SiO3OHF - A high-pressure phase with dense calcium polyhedral packing and tetrahedral silicon
formula_title: Ca2SiO3OHF
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alpha: 90
beta: 102.025
gamma: 90
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crystal_density: 3.163
atoms_sites: ["Ca1", "Ca2", "Si", "O1", "O2", "O3", "O-H", "F"]
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formula: Cu Sb S2
compound: <missing>
formula_title: <missing>
a: 6.018
b: 3.7958
c: 14.495
alpha: 90
beta: 90
gamma: 90
cell_volume: 331.111
crystal_density: 5.004
atoms_sites: ["Cu", "Sb", "S1", "S2"]
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atoms_aniso_u13: oA8AANDu//9ABgAAcP7//w==
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pub_title:
 Crystal structures of chalcostibite (CuSbS2) and emplectite (CuBiS2): Structural
 relationship of stereochemical activity between chalcostibite and emplectite

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formula: Cu Bi S2
compound: <missing>
formula_title: <missing>
a: 6.134
b: 3.9111
c: 14.548
alpha: 90
beta: 90
gamma: 90
cell_volume: 349.017
crystal_density: 6.407
atoms_sites: ["Cu", "Bi", "S1", "S2"]
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pub_title:
 Crystal structures of chalcostibite (CuSbS2) and emplectite (CuBiS2): Structural
 relationship of stereochemical activity between chalcostibite and emplectite

qdat:
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formula: (Fe2 Mg) O4
compound: <missing>
formula_title: <missing>
a: 8.39704
b: 8.39704
c: 8.39704
alpha: 90
beta: 90
gamma: 90
cell_volume: 592.078
crystal_density: 4.487
atoms_sites: ["FeT", "MgT", "FeO", "MgO", "O"]
atoms_x: IKEHACChBwCAhB4AgIQeAECNDwA=
atoms_y: IKEHACChBwCAhB4AgIQeAECNDwA=
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Cation ordering in magnesioferrite, MgFe2O4, to 982 C using in situ synchrotron X-ray powder diffraction
 Sample: on heating T = 28 C

qdat:
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formula: Mg Ge O3
compound: <missing>
formula_title: MgGeO3
a: 2.613
b: 8.473
c: 6.443
alpha: 90
beta: 90
gamma: 90
cell_volume: 142.648
crystal_density: 6.748
atoms_sites: ["Mg", "Ge", "O1", "O2"]
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Stability and equation of state of MgGeO3 post-perovskite phase
 Sample: P = 78.3 GPa, T = 300 K
 Note: CaIrO3-type structure

qdat:
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formula: Ca3 Al2 O12 D12
compound: <missing>
formula_title: <missing>
a: 12.5670
b: 12.5670
c: 12.5670
alpha: 90
beta: 90
gamma: 90
cell_volume: 1984.700
crystal_density: 2.613
atoms_sites: ["Ca", "Al", "O", "D"]
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pub_title:
 Re-examination of the hydrogarnet structure at high pressure
 using neutron powder diffraction and infrared spectroscopy
 Sample: P = 0.08 GPa

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formula: Fe S2 O8
compound: <missing>
formula_title: FeOHSO4
a: 3.668
b: 6.418
c: 7.159
alpha: 90
beta: 90
gamma: 90
cell_volume: 168.532
crystal_density: 4.887
atoms_sites: ["Fe", "S", "O1", "O2", "O4"]
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pub_title:
 The order-disorder character of FeOHSO4 obtained from the thermal decomposition of
 metahohmannite, Fe3+2(H2O)4[O(SO4)2]
 Sample: T = 220 C
 Note: this is a fictitious "superposition structure", resulting from Rietveld refinement
 of a structure with disordered layer stacking

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formula: Fe S O5
compound: <missing>
formula_title: FeOHSO4
a: 7.33
b: 7.14
c: 7.39
alpha: 90
beta: 119.7
gamma: 90
cell_volume: 335.956
crystal_density: 3.320
atoms_sites: ["Fe1", "Fe2", "S", "O1", "O2", "O3", "O4", "O5"]
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pub_title:
 The order-disorder character of FeOHSO4 obtained from the thermal decomposition of
 metahohmannite, Fe3+2(H2O)4[O(SO4)2]
 Sample: T = 220 C
 Note: this is the MDO2 polytype, a maximally ordered member of a family of OD structures

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formula: Ca (Ti.954 Zr.046) Ge O5
compound: <missing>
formula_title: Ca(Ti,Zr)OGeO4
a: 7.15000
b: 8.89941
c: 6.65482
alpha: 90
beta: 113.730
gamma: 90
cell_volume: 387.649
crystal_density: 4.156
atoms_sites: ["Ca", "Ti", "Zr", "Ge", "O1", "O2A", "O2B", "O3A", "O3B"]
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pub_title:
 Temperature and composition dependence of structural phase transitions in
 Ca(TixZr1-x)OGeO4.
 Sample: Ti95, titanite structure

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formula: Ca Ti.908 Zr.091 Ge O5
compound: <missing>
formula_title: Ca(Ti,Zr)OGeO4
a: 7.15461
b: 8.90612
c: 6.65901
alpha: 90
beta: 113.701
gamma: 90
cell_volume: 388.523
crystal_density: 4.179
atoms_sites: ["Ca", "Ti", "Zr", "Ge", "O1", "O2A", "O2B", "O3A", "O3B"]
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pub_title:
 Temperature and composition dependence of structural phase transitions in
 Ca(TixZr1-x)OGeO4.
 Sample: Ti90, titanite structure

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formula: Ca Ti.807 Zr.192 Ge O5
compound: <missing>
formula_title: Ca(Ti,Zr)OGeO4
a: 7.17490
b: 8.93321
c: 6.67312
alpha: 90
beta: 113.600
gamma: 90
cell_volume: 391.940
crystal_density: 4.217
atoms_sites: ["Ca", "Ti", "Zr", "Ge", "O1", "O2", "O3"]
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pub_title:
 Temperature and composition dependence of structural phase transitions in
 Ca(TixZr1-x)OGeO4.
 Sample: Ti80, hi-T titanite structure

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formula: Ca Ti.507 Zr.492 Ge O5
compound: <missing>
formula_title: Ca(Ti,Zr)OGeO4
a: 7.25821
b: 9.01791
c: 6.72200
alpha: 90
beta: 113.351
gamma: 90
cell_volume: 403.944
crystal_density: 4.306
atoms_sites: ["Ca", "Ti", "Zr", "Ge", "O1", "O2", "O3"]
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pub_title:
 Temperature and composition dependence of structural phase transitions in
 Ca(TixZr1-x)OGeO4.
 Sample: Ti50, hi-T titanite structure

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formula: Mg3 Si4 O13 H4
compound: <missing>
pub_title: The 10 A phase: Crystal structure from single-crystal X-ray data
formula_title: Mg3Si4O10(OH)2*H2O
a: 5.323
b: 9.203
c: 10.216
alpha: 90
beta: 99.98
gamma: 90
cell_volume: 492.884
crystal_density: 2.677
atoms_sites: ["Mg1", "Mg2", "Si", "O1", "O2", "O3", "O-H4", "Wat5"]
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formula: Zn Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3291
b: 8.3291
c: 8.3291
alpha: 90
beta: 90
gamma: 90
cell_volume: 577.822
crystal_density: 5.365
atoms_sites: ["Zn", "Cr", "O"]
atoms_x: IKEHAICEHgCgRRAA
atoms_y: IKEHAICEHgCgRRAA
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 P-V equation of state, thermal expansion, and P-T stability of
 synthetic zincochromite (ZnCr2O4 spinel)
 Sample: T = 298 K

qdat:
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formula: Ca.36 Na.56 Mg.81 Si2.27 O6
compound: <missing>
pub_title: Crystal chemistry of a high-pressure C2/c clinopyroxene with six-coordinated silicon
formula_title: (Ca.36 Na.56 Mg.08)(Mg.73 Si.27)Si2O6
a: 9.5792
b: 8.7588
c: 5.2610
alpha: 90
beta: 107.199
gamma: 90
cell_volume: 421.672
crystal_density: 3.257
atoms_sites: ["Ca2", "Na2", "Mg2", "Mg1", "Si1", "Si", "O1", "O2", "O3"]
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formula: Cu2 Fe S2
compound: <missing>
formula_title: <missing>
a: 10.70
b: 10.70
c: 10.70
alpha: 90
beta: 90
gamma: 90
cell_volume: 1225.043
crystal_density: 5.358
atoms_sites: ["Cu", "Cu", "Fe", "S", "S", "S"]
atoms_x: IKEHAGDjFgCgJSYAAAAAAICEHgBAQg8A
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4)
 Sample: 2a Cu(anti) superstructure model, alternative 1

qdat:
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formula: Mg Si O3
compound: <missing>
pub_title: Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression Sample: P = 0.0001 GPa
formula_title: MgSiO3
a: 4.729
b: 4.729
c: 13.559
alpha: 90
beta: 90
gamma: 120
cell_volume: 262.601
crystal_density: 3.809
atoms_sites: ["Mg", "Si", "O"]
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qdat:
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formula: Mg Ge O3
compound: <missing>
pub_title: Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression Sample: P = 0.0001 GPa
formula_title: MgGeO3
a: 4.9375
b: 4.9375
c: 13.743
alpha: 90
beta: 90
gamma: 120
cell_volume: 290.153
crystal_density: 4.976
atoms_sites: ["Mg", "Ge", "O"]
atoms_x: AAAAAAAAAAAgWRMA
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atoms_z: YOkVAHhgCQBA3g4A
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formula: Mg Ti O3
compound: <missing>
pub_title: Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression Sample: P = 0.0001 GPa
formula_title: MgTiO3
a: 5.0540
b: 5.0540
c: 13.898
alpha: 90
beta: 90
gamma: 120
cell_volume: 307.435
crystal_density: 3.895
atoms_sites: ["Mg", "Ti", "O"]
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formula: Ca Ti Ge O5
compound: <missing>
formula_title: CaTiOSiO4 - CaTiOGeO4 join
a: 7.158
b: 8.885
c: 6.649
alpha: 90
beta: 113.834
gamma: 90
cell_volume: 386.806
crystal_density: 4.131
atoms_sites: ["Ca", "Ti", "Ge", "O1", "O2A", "O2B", "O3A", "O3B"]
atoms_x: wNEOABCAHwBgpC0AoMMtAGAXOABAtgQAYPYXAHAzJQA=
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atoms_occupancy: 0
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atoms_aniso_label: ["Ca", "Ti", "Ge", "O1", "O2A", "O2B", "O3A", "O3B"]
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pub_title:
 A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4
 Note: Titanite structure
 Sample: Single crystal CaTiOGeO4

qdat:
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formula: Ca Ti Ge.901 Si.098 O5
compound: <missing>
formula_title: CaTiOSiO4 - CaTiOGeO4 join
a: 7.14287
b: 8.87820
c: 6.64268
alpha: 90
beta: 113.833
gamma: 90
cell_volume: 385.330
crystal_density: 4.070
atoms_sites: ["Ca", "Ti", "Ge", "Si", "O1", "O2A", "O2B", "O3A", "O3B"]
atoms_x: AHQOADC7HgCgeC0AoHgtAODPLABAwzgAMNQFAKDEGACwtiUA
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atoms_aniso_u13: 0
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pub_title:
 A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4
 Note: Titanite structure
 Sample: #95, CaTiO(Ge.90Si.10)O4

qdat:
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formula: (Mg Fe2) O4
compound: <missing>
formula_title: <missing>
a: 8.32016
b: 8.32016
c: 8.32016
alpha: 90
beta: 90
gamma: 90
cell_volume: 575.964
crystal_density: 4.613
atoms_sites: ["MgT", "FeT", "MgO", "FeO", "O"]
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pub_title:
 Effects of high pressure and high temperature on cation ordering in
 magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
 diffraction up to 1430 K and 6 GPa
 Sample: T = 640 K, P = 6 GPa during heating

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formula: Na Mg F3
compound: <missing>
formula_title: <missing>
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beta: 90
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pub_title:
 Crystal chemistry of NaMgF3 perovskite and high pressure and temperature
 Sample: P = 4 GPa, T = 25 C

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formula: As S
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pub_title:
 Light-induced degradation dynamics in realgar: in situ structural investigation
 using single crystal X-ray diffraction and X-ray photoelectron spectroscopy
 Sample: Getchell mine, Nevada; t = 0 hours
 Note: space group corrected

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formula: Al2 Be3 Si6 O18.34 H.672
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pub_title:
 The real topological configuration of the extra-framework content in
 alkali-poor beryl: a multi-methodological study

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formula: Mg O2 H2
compound: hypothetical structure calculated with DFT
formula_title: <missing>
a: 5.5407
b: 5.5407
c: 4.8435
alpha: 90
beta: 90
gamma: 120
cell_volume: 128.771
crystal_density: 2.256
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pub_title:
 High-pressure proton disorder in brucite
 Sample: P = .3 GPa
 Note: cell adjusted to match Figure 2

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formula: Mg O2 H2
compound: hypothetical structure calculated with DFT
formula_title: <missing>
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pub_title:
 High-pressure proton disorder in brucite
 Sample: P = 8.4 GPa
 Note: cell adjusted to match Figure 2

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formula: Mg O2 H2
compound: hypothetical structure calculated with DFT
formula_title: <missing>
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cell_volume: 88.003
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pub_title:
 High-pressure proton disorder in brucite
 Sample: P = 119.1 GPa
 Note: cell adjusted to match Figure 2

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formula: Mg1.002 Al1.799 Fe.201 O4
compound: Synthetic
formula_title: <missing>
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b: 8.1154
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alpha: 90
beta: 90
gamma: 90
cell_volume: 534.478
crystal_density: 3.681
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pub_title:
 Thermodynamics and kinetics of cation ordering in natural and synthetic
 Mg(Al,Fe3+)2O4 spinels from in situ high-temperature X-ray diffraction
 Sample: MgFe20, T = 25 C

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formula: Mg1.143 Al1.827 Cr.03 O4
compound: Olkhon metamorphic complex, Lake Baikal, Russia
pub_title: Kinetics of cation ordering in natural Mg(Al,Cr3+)2O4 spinels Sample: Ch, untreated
formula_title: Spinel
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b: 8.0889
c: 8.0889
alpha: 90
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formula: Al2 Si O5
compound: Okkamitiya Sabaragamuiwa province, Sri Lanka
formula_title: <missing>
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b: 7.6726
c: 5.76807
alpha: 90
beta: 90
gamma: 90
cell_volume: 331.207
crystal_density: 3.250
atoms_sites: ["Al1", "Al2", "Si", "OA", "OB", "OC", "OD"]
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pub_title:
 Equations of state and structures of andalusite
 to 9.8 GPa and sillimanite to 8.5 GPa
 Sample: P = .0001 GPa

qdat:
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formula: (Ni2.32 Fe1.68) P
compound: <missing>
formula_title: <missing>
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b: 6.025
c: 6.025
alpha: 90
beta: 90
gamma: 90
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pub_title:
 Icosahedral coordination of phosphorus in the crystal structure of melliniite,
 a new phosphide mineral from the Northwest Africa 1054 acapulcoite

qdat:
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formula: Mg Si O3
compound: synthetic sample
pub_title: Equation of state of CaIrO3-type MgSiO3 up to 144 GPa Sample: P = 116 GPa, T = 300 K
formula_title: MgSiO3
a: 2.4687
b: 8.1165
c: 6.1514
alpha: 90
beta: 90
gamma: 90
cell_volume: 123.257
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formula: Na1.71 (Si4.194 Al1.806) O14 H4
compound: Su Marralzu, Sardinia, Italy
formula_title: <missing>
a: 13.7065
b: 13.7065
c: 13.7065
alpha: 90
beta: 90
gamma: 90
cell_volume: 2575.015
crystal_density: 2.238
atoms_sites: ["Na", "Si", "Al", "O", "Wat"]
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pub_title:
 Elastic behavior, phase transition, and pressure induced
 structural evolution of analcime
 Sample: P = .0001 GPa in air

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formula: (Ca.88 K.12) Mg.83 Al.19 Si1.98 O6
compound: <missing>
formula_title: <missing>
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beta: 105.990
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pub_title:
 Compressibility of synthetic potassium-rich clinopyroxene:
 In situ high-pressure single-crystal X-ray study
 Sample: 939-1, in air

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formula: Fe S
compound: <missing>
pub_title: Inversion twinning in troilite Sample: Etter
formula_title: <missing>
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c: 11.7570
alpha: 90
beta: 90
gamma: 120
cell_volume: 362.283
crystal_density: 4.835
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formula: Mg2.85 Sc.3 Al2 Si2.85 O12
compound: Synthetic
formula_title: <missing>
a: 11.4940
b: 11.4940
c: 11.4940
alpha: 90
beta: 90
gamma: 90
cell_volume: 1518.496
crystal_density: 3.576
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pub_title:
 Site preference and local geometry of Sc in garnets: Part I.
 Multifarious mechanisms in the pyrope-grossular join
 Sample: prp

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formula: Ca2.85 Sc.44 Al1.86 Si2.85 O12
compound: Synthetic
formula_title: <missing>
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b: 11.8830
c: 11.8830
alpha: 90
beta: 90
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pub_title:
 Site preference and local geometry of Sc in garnets: Part I.
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 Sample: prp

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pub_title:
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr100

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pub_title:
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: CaSc100

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pub_title:
 Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
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 Sample: Hd21, T = 298 K

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pub_title:
 Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
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 Sample: Ae051, T = 298 K

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pub_title:
 Light-induced changes in molecular arsenic sulfides: State of the art and
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 Sample: B2-0

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pub_title:
 Light-induced changes in molecular arsenic sulfides: State of the art and
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 Sample: B2-600, light exposure for t = 600 minutes
 Note: bonazziite - alacranite series

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pub_title:
 Light-induced changes in molecular arsenic sulfides: State of the art and
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 Sample: B2-840, light exposure for t = 840 minutes
 Note: bonazziite - alacranite series

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pub_title:
 Light-induced changes in molecular arsenic sulfides: State of the art and
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 Sample: ALA16-0
 Note: bonazziite - alacranite series

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pub_title:
 Light-induced changes in molecular arsenic sulfides: State of the art and
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 Sample: ALA16-1800, light exposure for t = 1800 minutes
 Note: bonazziite - alacranite series

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pub_title:
 Light-induced changes in molecular arsenic sulfides: State of the art and
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 Sample: ALA15-600, light exposure for t = 600 minutes
 Note: bonazziite - alacranite series

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pub_title:
 A neutron powder diffraction study of Fe and Ni distributions in synthetic
 pentlandite and violarite using 60Ni isotope
 Sample: T = 25 C after annealing at 150 C for 1 month

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pub_title:
 A neutron powder diffraction study of Fe and Ni distributions in synthetic
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 Sample: T = 225 C

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compound: Synthetic
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beta: 90
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pub_title:
 Rietveld structure refinement of perovskite and post-perovskite phases of
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 Sample: (a), P = 27 GPa

qdat:
AAAAAAAAAAAAAAAAAAAAAAAABAgAAIAABAAAIAAAIEBAAIAJIlAAhAQCAADAEIUICDAABAGQCEqMoTAiMIAgFCZqoYEQJA2hKNMWgTAB7HhwlpJppyGpQlcqZwll9FdK05tfQuTdxbHO5qqyO8TL9fzc6K0XQs3R5oaT9X==


