# cif

formula: (Al.84 Si.09 Mg.07) O2 H
compound: <missing>
formula_title: delta-AlOOH
a: 4.6975
b: 4.2060
c: 2.8327
alpha: 90
beta: 90
gamma: 90
cell_volume: 55.968
crystal_density: 3.554
atoms_sites: ["Al", "Si", "Mg", "O", "H1", "H2"]
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pub_title:
 Space group and hydrogen sites of delta-AlOOH and implications
 for a hypothetical high-pressure form of Mg(OH)2

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formula: S2 Fe2.919 O14.905 H6
compound: <missing>
formula_title: <missing>
a: 7.3559
b: 7.3559
c: 17.0186
alpha: 90
beta: 90
gamma: 120
cell_volume: 797.492
crystal_density: 2.946
atoms_sites: ["S", "Fe", "O1", "O2", "O3", "O4", "H"]
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pub_title:
 Thermodynamic properties, low-temperature heat-capacity anomalies,
 and single-crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6
 Note: Single-crystal X-ray diffraction refinement

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formula: S2 Fe3 O15
compound: <missing>
formula_title: <missing>
a: 7.3499
b: 7.3499
c: 17.0104
alpha: 90
beta: 90
gamma: 120
cell_volume: 795.807
crystal_density: 2.953
atoms_sites: ["S", "Fe", "O1", "O2", "O3", "O4"]
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pub_title:
 Thermodynamic properties, low-temperature heat-capacity anomalies,
 and single-crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6
 Note: Rietveld refinement of synchrotron X-ray diffraction pattern

qdat:
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formula: Ca C O3
compound: <missing>
formula_title: <missing>
a: 5.0492
b: 5.0492
c: 17.3430
alpha: 90
beta: 90
gamma: 120
cell_volume: 382.913
crystal_density: 2.604
atoms_sites: ["Ca", "C", "O"]
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pub_title:
 The vibrational spectrum of calcite (CaCO3): an ab initio
 quantum-mechanical calculation
 Note: Theoretically derived structure

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formula: Mg.932 Fe.072 Cr1.996 O4
compound: <missing>
pub_title: Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series Sample: Fe2-10
formula_title: <missing>
a: 8.3352
b: 8.3352
c: 8.3352
alpha: 90
beta: 90
gamma: 90
cell_volume: 579.093
crystal_density: 4.461
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formula: (Mg.87 Fe.13) Cr2 O4
compound: <missing>
formula_title: <missing>
a: 8.3379
b: 8.3379
c: 8.3379
alpha: 90
beta: 90
gamma: 90
cell_volume: 579.656
crystal_density: 4.501
atoms_sites: ["MgA", "FeA", "CrB", "O"]
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pub_title:
 Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
 Sample: Fe2-10B

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formula: Fe Cr2 O4
compound: <missing>
pub_title: Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series Sample: Fe2-
formula_title: <missing>
a: 8.3765
b: 8.3765
c: 8.3765
alpha: 90
beta: 90
gamma: 90
cell_volume: 587.743
crystal_density: 5.059
atoms_sites: ["FeA", "CrB", "O"]
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formula: (Fe2.26 Ni.74) P
compound: <missing>
pub_title: Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Acuna
formula_title: <missing>
a: 9.0680
b: 9.0680
c: 4.4610
alpha: 90
beta: 90
gamma: 90
cell_volume: 366.822
crystal_density: 7.265
atoms_sites: ["Fe1", "Ni1", "Fe2", "Ni2", "Fe3", "Ni3", "P"]
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formula: Ca Ti Si O5
compound: <missing>
formula_title: <missing>
a: 7.0599
b: 8.7156
c: 6.5597
alpha: 90
beta: 113.797
gamma: 90
cell_volume: 369.311
crystal_density: 3.526
atoms_sites: ["CaX", "TiY", "Si", "O1", "O2", "O3", "O4", "O5"]
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pub_title:
 Crystal chemistry of titanite-structured compounds:
 the CaTi1-xZrxOSiO4 (x <= 0.5) series
 Sample: x=0

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formula: Ca (Ti.9 Zr.1) Si O5
compound: <missing>
formula_title: <missing>
a: 7.0788
b: 8.7378
c: 6.5754
alpha: 90
beta: 113.709
gamma: 90
cell_volume: 372.383
crystal_density: 3.574
atoms_sites: ["CaX", "TiY", "ZrY", "Si", "O1", "O2", "O3"]
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pub_title:
 Crystal chemistry of titanite-structured compounds:
 the CaTi1-xZrxOSiO4 (x <= 0.5) series
 Sample: x=0.1

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formula: Ca (Ti.81 Zr.19) Si O5
compound: <missing>
formula_title: <missing>
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b: 8.7580
c: 6.5894
alpha: 90
beta: 113.635
gamma: 90
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crystal_density: 3.615
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pub_title:
 Crystal chemistry of titanite-structured compounds:
 the CaTi1-xZrxOSiO4 (x <= 0.5) series
 Sample: x=0.2

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formula: Al1.94 Fe.76 Mg.3 O4
compound: <missing>
formula_title: <missing>
a: 8.1396
b: 8.1396
c: 8.1396
alpha: 90
beta: 90
gamma: 90
cell_volume: 539.274
crystal_density: 4.091
atoms_sites: ["AlA", "Fe2+A", "Fe3+A", "MgA", "AlB", "Fe2+B", "Fe3+B", "MgB", "O"]
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pub_title:
 Controlled time-temperature oxidation reaction in a synthetic Mg-hercynite
 Spinel structure
 Sample: Unannealed

qdat:
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formula: Al1.94 Fe.77 Mg.29 O4
compound: <missing>
formula_title: <missing>
a: 8.1388
b: 8.1388
c: 8.1388
alpha: 90
beta: 90
gamma: 90
cell_volume: 539.115
crystal_density: 4.100
atoms_sites: ["AlA", "Fe2+A", "Fe3+A", "MgA", "AlB", "Fe2+B", "Fe3+B", "MgB", "O"]
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pub_title:
 Controlled time-temperature oxidation reaction in a synthetic Mg-hercynite
 Spinel structure
 Sample: Annealing temperature and time T = 500 C, t = 24 h

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formula: Sr Si2 O5
compound: <missing>
pub_title: Rietveld analysis of a new high-pressure strontium silicate SrSi2O5 BaGe2O5 III-type structure
formula_title: SrSi2O5
a: 5.2389
b: 9.2803
c: 13.4406
alpha: 90
beta: 90
gamma: 90
cell_volume: 653.463
crystal_density: 4.549
atoms_sites: ["Sr", "Si1", "Si2", "O1", "O2", "O3", "O4"]
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formula: Sb2 S3
compound: <missing>
formula_title: <missing>
a: 11.311
b: 3.836
c: 11.229
alpha: 90
beta: 90
gamma: 90
cell_volume: 487.215
crystal_density: 4.631
atoms_sites: ["Sb1", "Sb2", "S1", "S2", "S3"]
atoms_x: UE4gAHCkJwAwJyYA8DQrAPB7GwA=
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 First-principles study of the electronic properties of A2B3 minerals,
 with A=Bi,Sb and B=S,Se
 Note: Hypothetical sulphosalt structure derived from density functional theory

qdat:
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formula: Sb2 Se3
compound: <missing>
formula_title: <missing>
a: 11.794
b: 3.986
c: 11.648
alpha: 90
beta: 90
gamma: 90
cell_volume: 547.583
crystal_density: 5.827
atoms_sites: ["Sb1", "Sb2", "Se1", "Se2", "Se3"]
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pub_title:
 First-principles study of the electronic properties of A2B3 minerals,
 with A=Bi,Sb and B=S,Se
 Note: Hypothetical sulphosalt structure derived from density functional theory

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formula: Bi2 S3
compound: <missing>
formula_title: <missing>
a: 11.305
b: 3.981
c: 11.147
alpha: 90
beta: 90
gamma: 90
cell_volume: 501.673
crystal_density: 6.807
atoms_sites: ["Bi1", "Bi2", "S1", "S2", "S3"]
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pub_title:
 First-principles study of the electronic properties of A2B3 minerals,
 with A=Bi,Sb and B=S,Se
 Note: Hypothetical sulphosalt structure derived from density functional theory

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pub_title:
 Electron density distribution and bond critical point properties
 for forsterite, Mg2 SiO4, determined with synchrotron single
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 Note: Olivine
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pub_title:
 Structural and thermodynamic properties of water related defects in alpha-quartz
 Note: Hypothetical structure derived using density-functional theory

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pub_title:
 Crystal-chemical and energetic systematics of wadeite-type phases
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pub_title:
 Crystal-chemical and energetic systematics of wadeite-type phases
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pub_title:
 Crystal-chemical and energetic systematics of wadeite-type phases
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pub_title:
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pub_title:
 Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn:
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pub_title:
 Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn:
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beta: 113.510
gamma: 90
cell_volume: 407.978
crystal_density: 4.691
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr100

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compound: <missing>
formula_title: Ca.1Sr.9TiOGeO4
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr90

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compound: <missing>
formula_title: Ca.3Sr.7TiOGeO4
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr70

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compound: <missing>
formula_title: Ca.4Sr.6TiOGeO4
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alpha: 90
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr60

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compound: <missing>
formula_title: Ca.5Sr.5TiOGeO4
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alpha: 90
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cell_volume: 395.978
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atoms_sites: ["Sr", "Ca", "Ti", "Ge", "O1", "O2A", "O2B", "O3A", "O3B"]
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr50

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compound: <missing>
formula_title: Ca.6Sr.4TiOGeO4
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr40

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formula: Sr.286 Ca.713 Ti Ge O5
compound: <missing>
formula_title: Ca.7Sr.3TiOGeO4
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alpha: 90
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr30

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formula: Sr.096 Ca.903 Ti Ge O5
compound: <missing>
formula_title: Ca.9Sr.1TiOGeO4
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alpha: 90
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cell_volume: 388.806
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atoms_sites: ["Sr", "Ca", "Ti", "Ge", "O1", "O2A", "O2B", "O3A", "O3B"]
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pub_title:
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr10

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formula: Ca Fe Si2 O6
compound: <missing>
formula_title: <missing>
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beta: 104.794
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pub_title:
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: hd10hk1a

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compound: <missing>
formula_title: <missing>
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pub_title:
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: hd8b41a

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compound: <missing>
formula_title: <missing>
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alpha: 90
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pub_title:
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: hd7gb21

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compound: <missing>
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alpha: 90
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pub_title:
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: hd4gb31

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compound: <missing>
formula_title: <missing>
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pub_title:
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: hd3gb31

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compound: <missing>
formula_title: <missing>
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alpha: 90
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gamma: 90
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pub_title:
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: pd9_1b

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formula: Bi2 S3
compound: Synthetic
formula_title: <missing>
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beta: 90
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pub_title:
 Crystal structure and cation lone electron pair activity
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 Sample: P = .0001 GPa

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formula: (Co Mg) Si O4
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formula_title: CoMgSiO4
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beta: 90
gamma: 90
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pub_title:
 Crystal chemistry, cation ordering and thermoelastic
 behavior of CoMgSiO4 olivine at high temperature
 as studied by in situ neutron powder diffraction
 Sample: T = 20 C

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formula: Ca (Ti.8 Ta.1 Al.1) Si O5
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compound: Synthetic
pub_title: Tantalum-bearing titanite: synthesis and crystal structure data Sample: AlTa2
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formula: Ca (Ti.4 Ta.3 Al.3) Si O5
compound: Synthetic
pub_title: Tantalum-bearing titanite: synthesis and crystal structure data Sample: AlTa3
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formula: Al2 Si O4 F2
compound: Ouro Preto, Minas Gerias, Brazil
pub_title: Elastic behaviour and structural evolution of topaz at high pressure Sample: P = .0001 GPa
formula_title: <missing>
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formula: S2 Al2.967 O14.063 K.805 Na.132 H6
compound: <missing>
pub_title: Single-crystal elastic properties of alunite, KAl3(SO4)2(OH)6
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formula: Si4 Mg3 O13 H4
compound: <missing>
pub_title: Behavior of 10-A phase at low temperatures Sample: T = 293 K
formula_title: Mg3Si4O10(OH)2*H2O
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formula: Si4 Mg3 O13 H4
compound: <missing>
pub_title: Behavior of 10-A phase at low temperatures Sample: T = 116 K
formula_title: Mg3Si4O10(OH)2*H2O
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formula: Al O2 H
compound: <missing>
pub_title: High-pressure properties of diaspore, AlO(OH) Sample: p = 2.0 GPa
formula_title: <missing>
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b: 9.39
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formula: Ca O2 D2
compound: <missing>
formula_title: <missing>
a: 3.5717
b: 3.57
c: 4.8743
alpha: 90
beta: 90
gamma: 120
cell_volume: 53.825
crystal_density: 2.348
atoms_sites: ["Ca", "O", "D"]
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pub_title:
 In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high
 pressure and temperature
 Sample: P = .07 GPa

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compound: Synthetic
formula_title: <missing>
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b: 4.9326
c: 6.9059
alpha: 90
beta: 90
gamma: 90
cell_volume: 162.775
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pub_title:
 Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis
 Sample: Nonstoichiometric with xAl = 0.05

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b: 4.9336
c: 6.9085
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beta: 90
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pub_title:
 Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis
 Sample: Nonstoichiometric with xAl = 0.10

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pub_title:
 Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis
 Sample: Stoichiometric with xAl = 0.05

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pub_title:
 Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis
 Sample: Stoichiometric with xAl = 0.10

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pub_title:
 Electron density distribution of FeTiO3 ilmenite under high pressure analyzed
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 Sample: P = 1 atm

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pub_title:
 Electron density distribution of FeTiO3 ilmenite under high pressure analyzed
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 Sample: P = 3.6 Gpa

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pub_title:
 Electron density distribution of FeTiO3 ilmenite under high pressure analyzed
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 Sample: P = 5.3 GPa

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pub_title:
 Electron density distribution of FeTiO3 ilmenite under high pressure analyzed
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 Sample: P = 8.2 GPa

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formula: Bi2 Pb S4
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formula_title: <missing>
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b: 14.5690
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alpha: 90
beta: 90
gamma: 90
cell_volume: 700.813
crystal_density: 7.141
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pub_title:
 Hydrostatic compression of galenobismutite (PbBi2S4): elastic properties and
 high-pressure crystal chemistry
 Sample: P = .0001 GPa

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formula: Al1.98 Cr.02 Be O4
compound: Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia
formula_title: <missing>
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pub_title:
 57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and
 electronic structure calculations on natural alexandrite
 Note: changed O1(z) from .788822 to .78822

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formula: Li Ga Si2 O6
compound: <missing>
formula_title: LiGaSi2O6
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b: 8.571
c: 5.269
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beta: 110.273
gamma: 90
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pub_title:
 Experimental multipole-refined and theoretical charge density study of
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formula: Ba C O3
compound: Synthetic
formula_title: <missing>
a: 5.3103
b: 8.9122
c: 6.4365
alpha: 90
beta: 90
gamma: 90
cell_volume: 304.617
crystal_density: 4.303
atoms_sites: ["Ba", "C", "O1", "O2"]
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pub_title:
 BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
 transition at 811 C
 Sample: T = 25 C

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formula: Fe3 O4
compound: Synthetic
formula_title: <missing>
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b: 8.3950
c: 8.3950
alpha: 90
beta: 90
gamma: 90
cell_volume: 591.646
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pub_title:
 Effect of non-hydrostatic conditions on the elastic behaviour of magnetite:
 an in situ single-crystal X-ray diffraction study
 Sample: P = 0.0001 GPa, T = 293 K

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formula: Al O2 (D.744 H.256)
compound: <missing>
pub_title: Neutron diffraction study of aluminous hydroxide d-AlOOD
formula_title: AlOOH
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beta: 90
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formula: Na Mg F3
compound: Synthetic
formula_title: <missing>
a: 5.3622
b: 5.4885
c: 7.6694
alpha: 90
beta: 90
gamma: 90
cell_volume: 225.714
crystal_density: 3.069
atoms_sites: ["Na", "Mg", "F1", "F2"]
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pub_title:
 A powder neutron diffraction study of the crystal structure of the
 fluoroperovskite NaMgF3 (neighborite) from 300 to 3.6 K
 Sample: T = 300 K

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formula: Ca Pt O3
compound: <missing>
pub_title: CaPtO3 as a novel post-perovskite oxide
formula_title: CaPtO3
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b: 9.91983
c: 7.35059
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gamma: 90
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formula: Bi As O4
compound: Synthetic
pub_title: Crystal structure of tetragonal bismuth arsenate, BiAsO4
formula_title: <missing>
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b: 5.08
c: 11.70
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formula: Cu2 Cl (O3 H3)
compound: <missing>
pub_title: The crystal structure of atacamite and the crystal chemistry of cupric compounds
formula_title: <missing>
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b: 9.13
c: 6.84
alpha: 90
beta: 90
gamma: 90
cell_volume: 375.320
crystal_density: 3.780
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formula: Fe3 As2 O16 H16
compound: Kiura, Japan
pub_title: The structure of vivianite and symplesite
formula_title: <missing>
a: 10.25
b: 13.48
c: 4.71
alpha: 90
beta: 103.83
gamma: 90
cell_volume: 631.914
crystal_density: 3.098
atoms_sites: ["FeI", "FeII", "As", "OI", "OII", "OIII", "WatI", "WatII"]
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formula: Fe3 P2 O16 H16
compound: Ashio, Japan
pub_title: The structure of vivianite and symplesite
formula_title: <missing>
a: 10.08
b: 13.43
c: 4.70
alpha: 90
beta: 104.50
gamma: 90
cell_volume: 615.993
crystal_density: 2.704
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formula: Mg3 B O5.13 (F.87 H2.13)
compound: Tallgruvan, Sweden
pub_title: The structure of fluoborite
formula_title: <missing>
a: 9.06
b: 9.06
c: 3.06
alpha: 90
beta: 90
gamma: 120
cell_volume: 217.525
crystal_density: 2.817
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formula: Fe3 P2 O12 H8
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pub_title: The crystal structure of ludlamite
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formula: Ca2 Si O5
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pub_title: The structure of dicalcium silicate alpha-hydrate
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pub_title: The crystal structure of realgar
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pub_title:
 The crystal structure of beta-selenium
 Note: structure known as beta phase
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formula: K P (O4 H2)
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pub_title:
 X-ray analysis of the ferroelectric transition in KH2PO4
 Sample: at T = 126 K
 Note: low-temperature polymorph of archerite

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 Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter
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 Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter
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compound: Synthetic
formula_title: <missing>
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.4% pure

qdat:
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.6% pure

qdat:
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.8% pure

qdat:
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.9% pure

qdat:
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formula: Pr
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beta: 90
gamma: 120
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.9% pure

qdat:
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formula_title: <missing>
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.8% pure

qdat:
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formula: Eu
compound: Synthetic
formula_title: <missing>
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 98-99% pure

qdat:
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formula: Gd
compound: Synthetic
formula_title: <missing>
a: 3.6360
b: 3.6360
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alpha: 90
beta: 90
gamma: 120
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crystal_density: 7.888
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.7% pure

qdat:
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formula: Tb
compound: Synthetic
formula_title: <missing>
a: 3.6010
b: 3.6010
c: 5.6936
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beta: 90
gamma: 120
cell_volume: 63.939
crystal_density: 8.255
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.9% pure

qdat:
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formula: Dy
compound: Synthetic
formula_title: <missing>
a: 3.5903
b: 3.5903
c: 5.6475
alpha: 90
beta: 90
gamma: 120
cell_volume: 63.045
crystal_density: 8.560
atoms_sites: ["Dy"]
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.8% pure

qdat:
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formula: Ho
compound: Synthetic
formula_title: <missing>
a: 3.5773
b: 3.5773
c: 5.6158
alpha: 90
beta: 90
gamma: 120
cell_volume: 62.238
crystal_density: 8.801
atoms_sites: ["Ho"]
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pub_title:
 The crystal structures and lattice parameters of high-purity scandium,
 yttrium and the rare earth metals
 Note: sample 99.4% pure

qdat:
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formula: Er
compound: Synthetic
formula_title: <missing>
a: 3.5588
b: 3.5588
c: 5.5874
alpha: 90
beta: 90
gamma: 120
cell_volume: 61.284
crystal_density: 9.064
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qdat:
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formula: Tm
compound: Synthetic
formula_title: <missing>
a: 3.5375
b: 3.5375
c: 5.5546
alpha: 90
beta: 90
gamma: 120
cell_volume: 60.197
crystal_density: 9.320
atoms_sites: ["Tm"]
atoms_x: VVgUAA==
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qdat:
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formula: Yb
compound: Synthetic
formula_title: <missing>
a: 5.4862
b: 5.4862
c: 5.4862
alpha: 90
beta: 90
gamma: 90
cell_volume: 165.126
crystal_density: 6.961
atoms_sites: ["Yb"]
atoms_x: AAAAAA==
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qdat:
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formula: Lu
compound: Synthetic
formula_title: <missing>
a: 3.5031
b: 3.5031
c: 5.5509
alpha: 90
beta: 90
gamma: 120
cell_volume: 58.993
crystal_density: 9.850
atoms_sites: ["Lu"]
atoms_x: VVgUAA==
atoms_y: q7AoAA==
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qdat:
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formula: Sm
compound: Synthetic
pub_title: The crystal structure of samarium Note: sample 99% pure
formula_title: <missing>
a: 8.996
b: 8.996
c: 8.996
alpha: 23.22
beta: 23.22
gamma: 23.22
cell_volume: 99.346
crystal_density: 7.540
atoms_sites: ["Sm1", "Sm2"]
atoms_x: AAAAADCQDQA=
atoms_y: AAAAADCQDQA=
atoms_z: AAAAADCQDQA=
atoms_occupancy: 0
atoms_u_iso: 0
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qdat:
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formula: Na
compound: Synthetic
formula_title: <missing>
a: 3.767
b: 3.767
c: 6.154
alpha: 90
beta: 90
gamma: 120
cell_volume: 75.627
crystal_density: 1.010
atoms_sites: ["Na"]
atoms_x: VVgUAA==
atoms_y: q7AoAA==
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 X-ray study of the alkali metals at low temperatures
 Sample: at T = 5 K
 Note: lattice parameters are average of 4 values

qdat:
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formula: Na
compound: Synthetic
formula_title: <missing>
a: 4.225
b: 4.225
c: 4.225
alpha: 90
beta: 90
gamma: 90
cell_volume: 75.419
crystal_density: 1.012
atoms_sites: ["Na"]
atoms_x: AAAAAA==
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 X-ray study of the alkali metals at low temperatures
 Sample: at T = 5 K
 Note: lattice parameters are average of 5 values

qdat:
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formula: Na
compound: Synthetic
formula_title: <missing>
a: 4.235
b: 4.235
c: 4.235
alpha: 90
beta: 90
gamma: 90
cell_volume: 75.956
crystal_density: 1.005
atoms_sites: ["Na"]
atoms_x: AAAAAA==
atoms_y: AAAAAA==
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 X-ray study of the alkali metals at low temperatures
 Sample: at T = 78 K
 Note: lattice parameters are average of 4 values

qdat:
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formula: Li
compound: Synthetic
formula_title: <missing>
a: 3.111
b: 3.111
c: 5.093
alpha: 90
beta: 90
gamma: 120
cell_volume: 42.688
crystal_density: 0.540
atoms_sites: ["Li"]
atoms_x: VVgUAA==
atoms_y: q7AoAA==
atoms_z: QEIPAA==
atoms_occupancy: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 X-ray study of the alkali metals at low temperatures
 Sample: at T = 78 K
 Note: lattice parameters are average of 4 values

qdat:
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formula: Li
compound: Synthetic
formula_title: <missing>
a: 3.491
b: 3.491
c: 3.491
alpha: 90
beta: 90
gamma: 90
cell_volume: 42.545
crystal_density: 0.542
atoms_sites: ["Li"]
atoms_x: AAAAAA==
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 X-ray study of the alkali metals at low temperatures
 Sample: at T = 78 K
 Note: lattice parameters are average of 6 values

qdat:
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formula: K
compound: Synthetic
formula_title: <missing>
a: 5.225
b: 5.225
c: 5.225
alpha: 90
beta: 90
gamma: 90
cell_volume: 142.646
crystal_density: 0.910
atoms_sites: ["K"]
atoms_x: AAAAAA==
atoms_y: AAAAAA==
atoms_z: AAAAAA==
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 X-ray study of the alkali metals at low temperatures
 Sample: at T = 5 K
 Note: lattice parameters are average of 3 values

qdat:
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formula: K
compound: Synthetic
pub_title: X-ray study of the alkali metals at low temperatures Sample: at T = 66 K
formula_title: <missing>
a: 5.236
b: 5.236
c: 5.236
alpha: 90
beta: 90
gamma: 90
cell_volume: 143.549
crystal_density: 0.905
atoms_sites: ["K"]
atoms_x: AAAAAA==
atoms_y: AAAAAA==
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qdat:
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formula: K
compound: Synthetic
formula_title: <missing>
a: 5.247
b: 5.247
c: 5.247
alpha: 90
beta: 90
gamma: 90
cell_volume: 144.455
crystal_density: 0.899
atoms_sites: ["K"]
atoms_x: AAAAAA==
atoms_y: AAAAAA==
atoms_z: AAAAAA==
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 X-ray study of the alkali metals at low temperatures
 Sample: at T = 78 K
 Note: lattice parameters are average of 3 values

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pub_title:
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 Sample: at T = 5 K
 Note: lattice parameters are average of 3 values

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pub_title:
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 Sample: at T = 78 K
 Note: lattice parameters are average of 2 values

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pub_title:
 X-ray study of the alkali metals at low temperatures
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 X-ray study of the alkali metals at low temperatures
 Sample: at T = 78 K
 Note: lattice parameters are average of 6 values

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formula: Mg B2 O7 H6
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formula: V O3 H2
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compound: Carlile, Wyoming, USA
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formula: Zn S O4
compound: <missing>
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formula: (Ag.5 Bi.5) Se
compound: <missing>
formula_title: AgBiSe2
a: 5.82
b: 5.82
c: 5.82
alpha: 90
beta: 90
gamma: 90
cell_volume: 197.137
crystal_density: 7.998
atoms_sites: ["Ag", "Bi", "Se"]
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pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2
 Sample: pure sample

qdat:
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formula: (Ag.5 Bi.5) Se
compound: <missing>
formula_title: AgBiSe2
a: 5.832
b: 5.832
c: 5.832
alpha: 90
beta: 90
gamma: 90
cell_volume: 198.359
crystal_density: 7.949
atoms_sites: ["Ag", "Bi", "Se"]
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pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2
 Sample: solid solution extrapolation

qdat:
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formula: (Ag.5 Bi.5) Se
compound: <missing>
formula_title: AgBiSe2
a: 5.887
b: 5.887
c: 5.887
alpha: 90
beta: 90
gamma: 90
cell_volume: 204.024
crystal_density: 7.728
atoms_sites: ["Ag", "Bi", "Se"]
atoms_x: AAAAAAAAAACAhB4A
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2
 Sample: quenched from T = 300 C

qdat:
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formula: Ag Bi Se2
compound: <missing>
formula_title: AgBiSe2
a: 7.022
b: 7.022
c: 7.022
alpha: 34.50
beta: 34.50
gamma: 34.50
cell_volume: 99.098
crystal_density: 7.956
atoms_sites: ["Ag", "Bi", "Se"]
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atoms_aniso_u23: 0
pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2
 Sample: quenched from T = 240 C

qdat:
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formula: Ag Bi Se2
compound: Synthetic
formula_title: <missing>
a: 4.18
b: 4.18
c: 19.67
alpha: 90
beta: 90
gamma: 120
cell_volume: 297.637
crystal_density: 7.946
atoms_sites: ["Ag1", "Bi1", "Ag2", "Bi2", "Se1", "Se2", "Se3"]
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pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2

qdat:
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formula: Ag Bi S2
compound: Synthetic
formula_title: <missing>
a: 4.07
b: 4.07
c: 19.06
alpha: 90
beta: 90
gamma: 120
cell_volume: 273.428
crystal_density: 6.941
atoms_sites: ["Ag1", "Ag2", "Bi1", "Bi2", "S1", "S2", "S3"]
atoms_x: AAAAAFVYFAAAAAAAVVgUAAAAAABVWBQAVVgUAA==
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pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2
 Sample: after annealing at 152 deg C for 15 days

qdat:
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formula: (Ag.5 Bi.5) S
compound: Synthetic
formula_title: <missing>
a: 5.648
b: 5.648
c: 5.648
alpha: 90
beta: 90
gamma: 90
cell_volume: 180.171
crystal_density: 7.023
atoms_sites: ["Ag", "Bi", "S"]
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pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2

qdat:
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formula: (Ag.5 Bi.5) S
compound: Synthetic
formula_title: <missing>
a: 5.682
b: 5.682
c: 5.682
alpha: 90
beta: 90
gamma: 90
cell_volume: 183.444
crystal_density: 6.897
atoms_sites: ["Ag", "Bi", "S"]
atoms_x: AAAAAAAAAACAhB4A
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atoms_aniso_u23: 0
pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2
 Sample: quenched from T = 200 C

qdat:
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formula: (Ag.5 Bi.5) S
compound: Synthetic
formula_title: <missing>
a: 5.693
b: 5.693
c: 5.693
alpha: 90
beta: 90
gamma: 90
cell_volume: 184.512
crystal_density: 6.857
atoms_sites: ["Ag", "Bi", "S"]
atoms_x: AAAAAAAAAACAhB4A
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atoms_aniso_u23: 0
pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2
 Sample: quenched from T = 243 C

qdat:
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formula: (Ag.5 Sb.5) Se
compound: <missing>
formula_title: AgSbSe2
a: 5.786
b: 5.786
c: 5.786
alpha: 90
beta: 90
gamma: 90
cell_volume: 193.703
crystal_density: 6.644
atoms_sites: ["Ag", "Sb", "Se"]
atoms_x: AAAAAAAAAACAhB4A
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pub_title:
 Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2,
 AgSbTe2, AgBiS2, AgBiSe2

qdat:
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formula: (Ag.5 Sb.5) S
compound: Synthetic
formula_title: <missing>
a: 5.647
b: 5.647
c: 5.647
alpha: 90
beta: 90
gamma: 90
cell_volume: 180.075
crystal_density: 5.418
atoms_sites: ["Ag", "Sb", "S"]
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qdat:
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formula: (Ag.5 Sb.5) Te
compound: <missing>
formula_title: AgSbTe2
a: 6.078
b: 6.078
c: 6.078
alpha: 90
beta: 90
gamma: 90
cell_volume: 224.534
crystal_density: 7.171
atoms_sites: ["Ag", "Sb", "Te"]
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qdat:
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formula: (Ag.5 Bi.5) Te
compound: <missing>
formula_title: AgBiTe2
a: 6.155
b: 6.155
c: 6.155
alpha: 90
beta: 90
gamma: 90
cell_volume: 233.176
crystal_density: 8.148
atoms_sites: ["Ag", "Bi", "Te"]
atoms_x: AAAAAAAAAACAhB4A
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qdat:
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formula: Ca
compound: Synthetic
formula_title: <missing>
a: 5.5884
b: 5.5884
c: 5.5884
alpha: 90
beta: 90
gamma: 90
cell_volume: 174.527
crystal_density: 1.525
atoms_sites: ["Ca"]
atoms_x: AAAAAA==
atoms_y: AAAAAA==
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Coefficients of thermal expansion for face-centered cubic and
 body-centered cubic calcium
 Sample: at T = 26 C

qdat:
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formula: Ca
compound: Synthetic
formula_title: <missing>
a: 4.480
b: 4.480
c: 4.480
alpha: 90
beta: 90
gamma: 90
cell_volume: 89.915
crystal_density: 1.480
atoms_sites: ["Ca"]
atoms_x: AAAAAA==
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Coefficients of thermal expansion for face-centered cubic and
 body-centered cubic calcium
 Sample: at T = 467 C

qdat:
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formula: Ca (Al2 Si2) O8
compound: <missing>
pub_title: The crystal structure of hexagonal CaAl2Si2O8
formula_title: <missing>
a: 5.10
b: 5.10
c: 14.72
alpha: 90
beta: 90
gamma: 120
cell_volume: 331.573
crystal_density: 2.787
atoms_sites: ["Ca", "Al", "Si", "O1", "O2"]
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qdat:
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formula: B
compound: Synthetic
pub_title: The crystal structure of a simple rhombohedral form of boron
formula_title: <missing>
a: 4.908
b: 4.908
c: 12.567
alpha: 90
beta: 90
gamma: 120
cell_volume: 262.163
crystal_density: 2.465
atoms_sites: ["B1", "B2"]
atoms_x: EC8HABD4CwA=
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formula: Zr O2
compound: <missing>
pub_title: The crystal structure of baddeleyite (monoclinic ZrO2)
formula_title: <missing>
a: 5.169
b: 5.232
c: 5.341
alpha: 90
beta: 99.25
gamma: 90
cell_volume: 142.565
crystal_density: 5.741
atoms_sites: ["Zr", "O1", "O2"]
atoms_x: YNUQACA2BADghhsA
atoms_y: QHcCAMDfFADAQy4A
atoms_z: EMAMAKAOFQBgPB0A
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qdat:
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formula: Mg Al2 P2 O10 H2
compound: <missing>
pub_title: Crystal structures of the isostructural minerals lazulite, scorzalite and barbosalite
formula_title: <missing>
a: 7.16
b: 7.26
c: 7.24
alpha: 90
beta: 120.67
gamma: 90
cell_volume: 323.703
crystal_density: 3.101
atoms_sites: ["Mg", "Al", "P", "O1", "O2", "O3", "O4", "O-H5"]
atoms_x: AAAAAICtLABAQg8AwIwNAMB0EQAA7gIA4AkbAEAFLgA=
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qdat:
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formula: Fe Al2 P2 O10 H2
compound: <missing>
pub_title: Crystal structures of the isostructural minerals lazulite, scorzalite and barbosalite
formula_title: <missing>
a: 7.15
b: 7.31
c: 7.25
alpha: 90
beta: 120.58
gamma: 90
cell_volume: 326.230
crystal_density: 3.398
atoms_sites: ["Fe", "Al", "P", "O1", "O2", "O3", "O4", "O-H5"]
atoms_x: AAAAAICtLACgMg8A4F0NAODCEQDAzgIAAF4aAECILQA=
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qdat:
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formula: Zr S2 O12 H8
compound: Synthetic
pub_title: The crystal structure analysis of zirconium sulphate tetrahydrate
formula_title: <missing>
a: 25.92
b: 11.62
c: 5.532
alpha: 90
beta: 90
gamma: 90
cell_volume: 1666.185
crystal_density: 2.834
atoms_sites: ["Zr", "S", "O1", "O2", "Wat3"]
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compound: Chichibu mine, Japan
pub_title: The crystal structure of xanthophyllite
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formula: Ca Sn (O6 H6)
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pub_title:
 Die kristallstruktur von lithiumphosphat, Li3PO4
 Note: this is the quenchable high-temperature form

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formula: Na Br
compound: <missing>
pub_title: Thermal expansion of sodium fluoride and sodium bromide Note: T = 119.4 C, rocksalt structure
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formula: Na Br
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pub_title: Thermal expansion of sodium fluoride and sodium bromide Note: T = 160 C, rocksalt structure
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formula: Na Br
compound: <missing>
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formula: Fe Zn2 P2 O12 H8
compound: <missing>
pub_title: Zur struktur des phosphophyllits, Zn2Fe[PO4]2*4H2O
formula_title: <missing>
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formula: In P O6 H4
compound: <missing>
pub_title: X-ray diffraction study of indium phosphate dihydrate and isostructural thallic compounds
formula_title: InPO4*2H2O
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formula: Na C O3 H
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pub_title: The crystal structure of sodium bicarbonate
formula_title: <missing>
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formula: Li2 B4 O7
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pub_title: The crystal structure of lithium diborate, Li2O*2B2O3
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formula: Ge
compound: Synthetic
formula_title: <missing>
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gamma: 90
cell_volume: 181.085
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pub_title:
 Precise lattice constants of germanium, aluminum, gallium arsenide, uranium,
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 Sample: at T = 24.6 C

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formula: Pd17 Se15
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pub_title: The crystal structure of Pd17Se15 Sample: Pm3m refinement
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formula: B O2 H
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pub_title: The crystal structure of cubic metaboric acid
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formula: Ca C O3
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pub_title: On the structure of vaterite, CaCO3
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formula: Si
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pub_title: The crystal structures of new forms of silicon and germanium
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pub_title: The crystal structures of new forms of silicon and germanium
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formula: Ge O2
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formula: Ag Sb S2
compound: Braunsdorf, Saxony
pub_title: A redetermination of the structure of miargyrite, AgSbS2
formula_title: <missing>
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formula: Zn5 C2 O12 H6
compound: Goodsprings, Nevada, USA
pub_title: The crystal structure of hydrozincite, Zn5(OH)6(CO3)2
formula_title: <missing>
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formula: Na2 Si F6
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pub_title: The crystal structure of sodium fluorosilicate
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formula: Na Cl
compound: <missing>
formula_title: <missing>
a: 5.62
b: 5.62
c: 5.62
alpha: 90
beta: 90
gamma: 90
cell_volume: 177.504
crystal_density: 2.187
atoms_sites: ["Na", "Cl"]
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pub_title:
 Accuracy of an automatic diffractometer. Measurement of the sodium
 chloride structure factors
 _cod_database_code 1000041

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formula: Zr O2
compound: <missing>
formula_title: <missing>
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b: 5.2075
c: 5.3107
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beta: 99.23
gamma: 90
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crystal_density: 5.828
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pub_title:
 The crystal structure of baddeleyite (monoclinic ZrO2)
 and its relation to the polymorphism of ZrO2

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formula: Pb Cr O4
compound: <missing>
pub_title: A three-dimensional refinement of the structure of crocoite, PbCrO4
formula_title: <missing>
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b: 7.430
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beta: 102.42
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formula: Cu As S
compound: Lauta, Saxony, Germany
pub_title: The crystal structure of lautite, CuAsS
formula_title: <missing>
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formula: Pb8 Mn Si6 O21
compound: <missing>
formula_title: <missing>
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b: 9.821
c: 38.38
alpha: 90
beta: 90
gamma: 120
cell_volume: 3205.878
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pub_title:
 Etude par diffraction des rayons X et absorption infra-rouge
 de la barysilite, MnPb8.3Si2O7, et de composes isomorphes

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formula: C5 H8
compound: Synthetic
formula_title: <missing>
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b: 6.60
c: 8.81
alpha: 90
beta: 90
gamma: 90
cell_volume: 383.764
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pub_title:
 The crystal structure of adamantane:
 An example of a false minimum in least squares
 Note: low temperature phase

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formula: Mn29
compound: <missing>
pub_title: A refinement of the parameters of alpha manganese Localilty: synthetic Sample: at T = 298K
formula_title: <missing>
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formula: Mg P O7 H7
compound: Skipton Caves, Victoria, Australia
pub_title: The crystal and molecular structure of newberyite, MgHPO4*3H2O
formula_title: <missing>
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formula: Rh2 S3
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pub_title: A new structure type with octahedron pairs for Rh2S3,Rh2Se3 and Ir2S3
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formula: Y Ta O4
compound: Synthetic
pub_title: The structure of the M'-phase of YTaO4, a third fergusonite polymorph
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formula: N Cl
compound: Synthetic
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formula: N Cl
compound: Synthetic
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beta: 90
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formula: Mn (Nb Ta) O6
compound: <missing>
pub_title: Magnetische struktur von Mn(Nb0.5Ta0.5)2O6, manganotantalit Note: columbite structure
formula_title: <missing>
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formula: Be
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pub_title: The electron density and bonding in beryllium metal as studied by Fourier methods
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formula: Al2 O3
compound: <missing>
pub_title: Electric field gradients and charge density in corundum alpha-Al2O3
formula_title: <missing>
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c: 12.9933
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formula: Cu2 O
compound: Synthetic
formula_title: <missing>
a: 4.2685
b: 4.2685
c: 4.2685
alpha: 90
beta: 90
gamma: 90
cell_volume: 77.772
crystal_density: 6.110
atoms_sites: ["Cu", "O"]
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pub_title:
 Accurate structure analysis with synchrotron radiation.
 The electron density in Al2O3 and Cu2O
 Note: Atomic parameters were mislabeled in the publication.
 They have been fixed in this dataset.

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formula: Al2 O3
compound: Synthetic
pub_title: Accurate structure analysis with synchrotron radiation. The electron density in Al2O3 and Cu2O
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formula: Ba.4 Ti4 O8
compound: Shiti barite deposit, Ankang County, Shaanxi, China
formula_title: <missing>
a: 10.12
b: 10.12
c: 2.96
alpha: 90
beta: 90
gamma: 90
cell_volume: 303.147
crystal_density: 4.102
atoms_sites: ["Ba", "Ti", "O1", "O2"]
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pub_title:
 Direct methods in superspace. II The first application to an unknown
 incommensurate modulated structure
 Note: this is the average structure, isomorphous with hollandite
 Note: y-coordinate of O2 altered from .248 to make regular TiO6 polyhedra

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formula: C5
compound: Synthetic
formula_title: <missing>
a: 14.26
b: 14.26
c: 14.26
alpha: 90
beta: 90
gamma: 90
cell_volume: 2899.737
crystal_density: 1.651
atoms_sites: ["C1", "C2", "C3"]
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pub_title:
 Disorder and the molecular packing of C60 buckminsterfullerene:
 a direct electron-crystallographic analysis
 Sample: room T

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formula: Pd8 Sb3
compound: <missing>
pub_title: The centrosymmetric - noncentrosymmetric ambiguity: some more examples
formula_title: <missing>
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beta: 90
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formula: K Cl O4
compound: Synthetic
formula_title: KClO4
a: 8.7684
b: 5.6237
c: 7.2039
alpha: 90
beta: 90
gamma: 90
cell_volume: 355.230
crystal_density: 2.591
atoms_sites: ["K", "Cl", "O1", "O2", "O3"]
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pub_title:
 An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4
 Note: potassium perchlorate
 T = 120 K

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formula: Ag3 As S3
compound: <missing>
pub_title: Die kristallstruktur von Ag3AsS3
formula_title: <missing>
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b: 6.26
c: 17.08
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formula: Hg3 S2 Cl2
compound: Synthetic
pub_title: Confirmation and refinement of the structure of Hg3S2Cl2
formula_title: <missing>
a: 8.949
b: 8.949
c: 8.949
alpha: 90
beta: 90
gamma: 90
cell_volume: 716.677
crystal_density: 6.829
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formula: Al Cl3 O6 H12
compound: Synthetic
formula_title: <missing>
a: 11.827
b: 11.827
c: 11.895
alpha: 90
beta: 90
gamma: 120
cell_volume: 1440.935
crystal_density: 1.669
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pub_title:
 A neutron and X-ray diffraction investigation of aluminium chloride hexahydrate
 Sample: single crystal X-ray diffraction data

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formula: Al Cl3 O6 H12
compound: Synthetic
formula_title: <missing>
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c: 11.895
alpha: 90
beta: 90
gamma: 120
cell_volume: 1440.935
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pub_title:
 A neutron and X-ray diffraction investigation of aluminium chloride hexahydrate
 Sample: neutron diffraction data

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formula: Na2 Si2 O5
compound: <missing>
pub_title: A reconsideration of the crystal structure of beta-Na2Si2O5
formula_title: <missing>
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b: 4.848
c: 8.133
alpha: 90
beta: 104.24
gamma: 90
cell_volume: 471.181
crystal_density: 2.568
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formula: Hg1.5 S Cl
compound: <missing>
formula_title: <missing>
a: 4.664
b: 16.82
c: 9.081
alpha: 90
beta: 90
gamma: 90
cell_volume: 712.391
crystal_density: 6.870
atoms_sites: ["Hg1", "Hg2", "Hg3", "S", "Cl1a", "Cl1b", "Cl2a", "Cl2b"]
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pub_title:
 The crystal structure of gamma-Hg3S2Cl2
 Sample: one-layer structure used for interatomic functions

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formula: Hg1.5 S Cl
compound: <missing>
formula_title: <missing>
a: 4.664
b: 16.82
c: 9.081
alpha: 90
beta: 90
gamma: 90
cell_volume: 712.391
crystal_density: 6.870
atoms_sites: ["Hg1", "Hg2", "Hg3", "S", "Cl1a", "Cl1b", "Cl2a", "Cl2b"]
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pub_title:
 The crystal structure of gamma-Hg3S2Cl2
 Sample: one-layer structure derived from superposition structure

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formula: Hg1.5 S Cl
compound: <missing>
pub_title: The crystal structure of gamma-Hg3S2Cl2 Sample: superposition structure
formula_title: <missing>
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b: 8.410
c: 4.5405
alpha: 90
beta: 90
gamma: 90
cell_volume: 356.195
crystal_density: 6.870
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formula: Na B F4
compound: Synthetic
pub_title: Refinement of the structure of NaBF4
formula_title: <missing>
a: 6.8368
b: 6.2619
c: 6.7916
alpha: 90
beta: 90
gamma: 90
cell_volume: 290.758
crystal_density: 2.508
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formula: Ga
compound: Synthetic
formula_title: <missing>
a: 2.766
b: 8.053
c: 3.332
alpha: 90
beta: 92.02
gamma: 90
cell_volume: 74.173
crystal_density: 6.244
atoms_sites: ["Ga"]
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pub_title:
 Structure cristalline du gallium-beta
 Sample: at T = 248.15 K
 Note: structure known as beta phase

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formula: Ca5 P3 O13 H
compound: Holly Springs, Cherokee County, Georgia, USA
pub_title: Significant precision in crystal structural details: Holly Springs hydroxyapatite Sample: X-23-4
formula_title: <missing>
a: 9.424
b: 9.424
c: 6.879
alpha: 90
beta: 90
gamma: 120
cell_volume: 529.086
crystal_density: 3.153
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formula: K B F4
compound: <missing>
pub_title: The crystal structure of KBF4
formula_title: <missing>
a: 8.6588
b: 5.4800
c: 7.0299
alpha: 90
beta: 90
gamma: 90
cell_volume: 333.570
crystal_density: 2.507
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formula: Sb Ag5 S4
compound: <missing>
pub_title: Die kristallstruktur von stephanit, [SbS3|S|Ag5]
formula_title: <missing>
a: 7.873
b: 12.467
c: 8.583
alpha: 90
beta: 90
gamma: 90
cell_volume: 842.445
crystal_density: 6.224
atoms_sites: ["Sb", "Ag1", "Ag2", "Ag3", "S1", "S2", "S3"]
atoms_x: AAAAAICEHgBwiQsAMCsTAAAAAACAhB4AiAoOAA==
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formula: Yb2 Si2 O7
compound: Synthetic
pub_title: The crystal structures of the rare earth pyrosilicates
formula_title: <missing>
a: 6.802
b: 8.875
c: 4.703
alpha: 90
beta: 102.12
gamma: 90
cell_volume: 277.581
crystal_density: 6.153
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formula: Er2 Si2 O7
compound: <missing>
pub_title: The crystal structures of the rare earth pyrosilicates
formula_title: Er2Si2O7
a: 4.683
b: 5.556
c: 10.79
alpha: 90
beta: 90
gamma: 96
cell_volume: 279.204
crystal_density: 5.979
atoms_sites: ["Er", "Si", "O1", "O2", "O3", "O4"]
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formula: Ca2 Mn P2 O10 H4
compound: Foote Mine, North Carolina, USA
pub_title: The crystal structure of fairfieldite
formula_title: <missing>
a: 5.79
b: 6.57
c: 5.51
alpha: 102.27
beta: 108.67
gamma: 90.30
cell_volume: 193.428
crystal_density: 3.100
atoms_sites: ["Ca", "Mn", "P", "O1", "O2", "O3", "O4", "Wat5"]
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pub_title: Unit cell and crystal structure of nordstrandite, Al(OH)3
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formula: Cu7 S4
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pub_title: The crystal structure of anilite
formula_title: <missing>
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formula: Mn29
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pub_title: A refinement of the atomic and thermal parameters of alpha-manganese from a single crystal
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formula: Cu3 As S4
compound: Butte, Montana, USA
pub_title: Strukturverfeinerung von enargit, Cu3AsS4
formula_title: <missing>
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formula_title: Ni3 O8 V2
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beta: 90
gamma: 90
cell_volume: 553.813
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pub_title:
 Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
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 _cod_database_code 1007072

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formula_title: Ni3 O8 V2
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pub_title:
 Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
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pub_title:
 Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
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formula_title: Co3 O8 V2
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pub_title:
 Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
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formula: U Te3 O9
compound: Synthetic
formula_title: <missing>
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alpha: 90
beta: 90
gamma: 90
cell_volume: 1469.878
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pub_title:
 A propos de la cliffordite UTe3O8. Le Systeme UO3-TeO2 a 700 C. Structure
 cristalline de UTe3O9
 Sample: T = 700 C

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formula: Cu B2 O4
compound: Synthetic
pub_title: The crystal structure of copper metaborate, CuB2O4
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formula: (Fe.034 Mn1.966) O3
compound: <missing>
formula_title: <missing>
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c: 9.4146
alpha: 90
beta: 90
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pub_title:
 Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3
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 Sample: (MnO.983Fe0.017)203

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pub_title:
 Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3
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 Sample: (Mn0.37Fe0.63)2O3

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formula: C2 O N H5
compound: Synthetic
pub_title: A refinement of the structure of rhombohedral acetamide
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formula: Pb Cu Bi S3
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formula_title: <missing>
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b: 4.0279
c: 11.275
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beta: 90
gamma: 90
cell_volume: 527.172
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pub_title:
 The crystal structure of aikinite, PbCuBiS3
 Note: B(3,3) altered for Pb and Cu, in order to reproduce Biso

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compound: Synthetic
formula_title: <missing>
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b: 6.69
c: 7.95
alpha: 90
beta: 104.9
gamma: 90
cell_volume: 826.466
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pub_title:
 An OD-Disordered modification of the calcium monoborate dihydrate
 Ca[B(OH)4]2*2H2O
 Sample: MDO (1)

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beta: 104.9
gamma: 90
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pub_title:
 An OD-Disordered modification of the calcium monoborate dihydrate
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 Sample: MDO (2)

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formula: Zn2 Si O4
compound: <missing>
pub_title: The crystal structure of Zn2SiO4-II, a high-pressure phase of willemite
formula_title: <missing>
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formula: Si O2
compound: Meteor Crater, Arizona, USA
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
formula_title: <missing>
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formula: Ti O2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
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formula: Ge O2
compound: Synthetic
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
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formula: Sn O2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
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formula: Mg F2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
formula_title: <missing>
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formula: Mn F2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
formula_title: MnF2
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formula: Fe F2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
formula_title: FeF2
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formula: Co F2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
formula_title: CoF2
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formula: Ni F2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
formula_title: NiF2
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formula: Zn F2
compound: <missing>
pub_title: Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures
formula_title: ZnF2
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formula: Cr O2
compound: <missing>
formula_title: CrO2
a: 4.421
b: 4.421
c: 2.917
alpha: 90
beta: 90
gamma: 90
cell_volume: 57.013
crystal_density: 4.893
atoms_sites: ["Cr", "O"]
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pub_title:
 Rutile-type compounds. VI.
 SiO2, GeO2 and a comparison with other rutile-type structures
 Note: data from Cloud et al (1962)

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formula: Ru O2
compound: <missing>
formula_title: RuO2
a: 4.4919
b: 4.4919
c: 3.1066
alpha: 90
beta: 90
gamma: 90
cell_volume: 62.682
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pub_title:
 Rutile-type compounds. VI.
 SiO2, GeO2 and a comparison with other rutile-type structures
 Note: data from Boman (1970)

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formula: Os O2
compound: <missing>
formula_title: OsO2
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pub_title:
 Rutile-type compounds. VI.
 SiO2, GeO2 and a comparison with other rutile-type structures
 Note: data from Boman (1970)

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formula: Pb O2
compound: <missing>
formula_title: <missing>
a: 4.9568
b: 4.9568
c: 3.3866
alpha: 90
beta: 90
gamma: 90
cell_volume: 83.208
crystal_density: 9.547
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pub_title:
 Rutile-type compounds. VI.
 SiO2, GeO2 and a comparison with other rutile-type structures
 Note: data from Leciejewicz and Padlo (1962)

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formula: Co.87 Fe.11 Ni.13 As3
compound: Bou-Azzer, Morocco
pub_title: The refinement of the crystal structure of skutterudite, CoAs3
formula_title: <missing>
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formula: Ca2 (Fe Al) O5
compound: Synthetic
pub_title: The crystal structure of brownmillerite, Ca2FeAlO5 Note: no bond lengths could be reproduced
formula_title: <missing>
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b: 14.60
c: 5.374
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formula: Ca As O5 H2
compound: Synthetic
formula_title: <missing>
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b: 16.161
c: 7.935
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beta: 90
gamma: 90
cell_volume: 885.352
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pub_title:
 A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite)
 Sample: X-ray refinement

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formula: K2 Mg5 Si12 O30
compound: Synthetic
formula_title: <missing>
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b: 10.222
c: 14.152
alpha: 90
beta: 90
gamma: 120
cell_volume: 1280.620
crystal_density: 2.637
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pub_title:
 Synthetic magnesian merrihueite, dipotassium pentamagnesium dodecasilicate:
 a tetrahedral magnesiosilicate framework crystal structure

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formula: Se
compound: Synthetic
formula_title: <missing>
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 The crystal structure of Cu3PSe4 and other ternary normal tetrahedral
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formula: Ca V3 O7
compound: Synthetic
pub_title: Les hypovanadates MV3O7 (M=Ca,Sr,Cd). Structure cristalline de CaV3O7
formula_title: <missing>
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formula: Ga7
compound: <missing>
formula_title: <missing>
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b: 9.087
c: 17.02
alpha: 90
beta: 90
gamma: 120
cell_volume: 1217.114
crystal_density: 7.990
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pub_title:
 Structure cristalline de Ga-delta
 Loclity: synthetic
 Sample: at T = 191 K
 Note: structure known as the delta phase

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formula: Cu Fe S2
compound: <missing>
pub_title: The crystal structure refinement of chalcopyrite, CuFeS2
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formula: Cu Te2 O5
compound: Synthetic
pub_title: The crystal structure of CuTe2O5
formula_title: <missing>
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formula: U Te O5
compound: Synthetic
pub_title: Structure cristalline de la schmitterite synthetique UTeO5
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formula: Pd (Pt2.5 Ni.5) S4
compound: Potgietersrust district, Transvaal, South Africa
pub_title: The crystal structure of braggite, (Pt,Pd,Ni)S
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formula: Hg3 As O4
compound: Synthetic
pub_title: The crystal structure of mercury(I) orthoarsenate
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formula: Cu3 Bi S3
compound: Daniel Mine, Wittichen, Baden, Germany
pub_title: The crystal structure of wittichenite, Cu3BiS3
formula_title: <missing>
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formula: Na Sc Si2 O6
compound: Synthetic
pub_title: Refinement of the crystal structure of NaScSi2O6
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formula: P N O4 H6
compound: Synthetic
formula_title: <missing>
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b: 7.4997
c: 7.5494
alpha: 90
beta: 90
gamma: 90
cell_volume: 424.620
crystal_density: 1.799
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pub_title:
 Refinement of the crystal structures of ammonium dihydrogen phosphate and
 ammonium dihydrogen arsenate
 Note: known as ADP

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formula: As N O4 H6
compound: <missing>
formula_title: NH4H2AsO4
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beta: 90
gamma: 90
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pub_title:
 Refinement of the crystal structures of ammonium dihydrogen phosphate and
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 Note: known as ADA

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formula: K P O4 H2
compound: <missing>
formula_title: KH2PO4
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b: 7.434
c: 6.945
alpha: 90
beta: 90
gamma: 90
cell_volume: 383.811
crystal_density: 2.355
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pub_title:
 Reconstruction of local atomic environments in the disordered
 hydrogen-bonded crystal structures of paraelectric ammonium
 dihydrogen phosphate and potassium dihydrogen phosphate
 Note: known as KDP
 Note: polymorph of archerite

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formula: Cu2 V2 O7
compound: Synthetic
pub_title: Structure cristalline de la variete basse temperature du pyrovanadate de cuivre: Cu2V2O7 alpha
formula_title: <missing>
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formula: Sb2 O3
compound: Synthetic
pub_title: The crystal structure of orthorhombic antimony trioxide, Sb2O3
formula_title: <missing>
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b: 12.464
c: 5.412
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formula: Ca N2 O8 H4
compound: <missing>
formula_title: Ca(NO3)2(H2O)2
a: 7.79
b: 6.88
c: 12.22
alpha: 90
beta: 90.0
gamma: 90
cell_volume: 654.933
crystal_density: 2.030
atoms_sites: ["Ca", "N", "O1", "O2", "O3", "Wat"]
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pub_title:
 Identification d'un nouvel hydrate du nitrate de calcium
 Ca(NO3)2(H2O)2beta
 _cod_database_code 1001023

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formula: Sb2 Te3
compound: Synthetic
formula_title: <missing>
a: 4.264
b: 4.264
c: 30.458
alpha: 90
beta: 90
gamma: 120
cell_volume: 479.586
crystal_density: 6.506
atoms_sites: ["Sb", "Te1", "Te2"]
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pub_title:
 Refinement of the Sb2Te3 and Sb2Te3Se structures and
 their relationship to nonstoichiometric Sb2Te(3-y)Se(y) compounds
 Sample: T = 29 C

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formula_title: Sb2Te3Se
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pub_title:
 Refinement of the Sb2Te3 and Sb2Te3Se structures and
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 Sample: T = 29 C

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pub_title:
 Alpha stannous tungstate: Properties, crystal structure and relationship to
 ferroelectric SbTaO4 type compounds

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pub_title: The crystal structure of sodium chloride dihydrate
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formula: Sr F Cl
compound: Synthetic
pub_title: Refinement of the structures of SrFCl and BaFCl Note: matlockite structure
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formula: Cu2 O3 Cl H3
compound: <missing>
formula_title: <missing>
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pub_title:
 The crystal structure of paratacamite, Cu2(OH)3Cl
 Sample: Substructure, can be considered as the average structure

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compound: <missing>
pub_title: Refinement of the crystal structure of scorodite
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formula: Cu2 V2 O7
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pub_title: Alpha cupric divanadate
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compound: <missing>
pub_title: The crystal structure of calcium orthoborate: a redetermination
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formula_title: Sb2O3*2SO3
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formula: I3 Cd4 As2
compound: <missing>
pub_title: Structure de Cd4 As2 I3 _cod_database_code 1001624
formula_title: As2 Cd4 I3
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formula_title: <missing>
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pub_title:
 A powder neutron diffraction study of lanthanum and cerium trifluorides
 Note: cell parameters taken from Zalkin et al. Inorg. Chem 5 (1966) 1466-1468

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formula_title: Cd3 H28 O32 P6
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pub_title:
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pub_title:
 Etude a basse temperature du trimetaphosphate de cadmium tetradeca-
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formula: K N O3
compound: <missing>
formula_title: <missing>
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b: 5.487
c: 9.156
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beta: 90
gamma: 120
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pub_title:
 The crystal structures of gamma- and beta-KNO3 and
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formula: Ba Ru O5
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formula_title: Ba H2 O5 Ru
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gamma: 120
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pub_title:
 Configuration de l'ion ruthenate: structure cristalline du
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formula: Mo S4 N2
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formula_title: H8 Mo N2 S4
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formula: Cs2 Na Al3 F12
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pub_title: Structure cristalline de Cs2NaAl3F12 _cod_database_code 1000492
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formula: Pb W O4
compound: Broken Hill NSW, Australia
pub_title: Raspite from Broken Hill
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formula: P3 O10 N Be2
compound: <missing>
pub_title: Phosphoberyllate d'ammonium _cod_database_code 1007009
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formula: Al P3 N O10
compound: <missing>
formula_title: Al H5 N O10 P3
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b: 4.918
c: 8.705
alpha: 90
beta: 119.27
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 Structure cristalline d'un tripolyphosphate acide d'aluminium-ammonium:
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 _cod_database_code 1007013

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formula: Ca Cl2 O2 H4
compound: Synthetic
pub_title: Le dichlorure de calcium dihydrate
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formula_title: K3Nb3B2O12
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b: 8.753
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alpha: 90
beta: 90
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pub_title:
 Nouvelles structures a tunnels de section pentagonale
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formula: As Cu2 O5 H
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pub_title: The symmetry and crystal structure of olivenite Sample: alpha = .23
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formula: Ba Br F
compound: Synthetic
pub_title: Refinement of the PbFCl types BaFI, BaFBr and CaFCl Note: matlockite structure
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c: 3.704
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formula: Ca Cl2 O6 H12
compound: <missing>
pub_title: Le dichlorure et le dibromure de calcium hexahydrates _cod_database_code 1001770
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formula: Ba As4 O14
compound: <missing>
formula_title: As4 Ba H6 O14
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gamma: 90
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pub_title:
 Un arseniate acide de baryum Ba H6 As4 O14 . Un nouveau type
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pub_title: Structure cristalline du polyphosphate de beryllium: Be(PO3)2 (II) _cod_database_code 1007017
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pub_title: Refinement of aluminium orthoborate Sample: 0-50 degree reflections Note: calcite structure type
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formula: Al B O3
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formula_title: AlBO3
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pub_title:
 Refinement of aluminium orthoborate
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formula: Al B O3
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formula_title: AlBO3
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pub_title:
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pub_title:
 Refinement of aluminium orthoborate
 Sample: 30-50 degree reflections
 Note: calcite structure type


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pub_title:
 Refinement of aluminium orthoborate
 Sample: 30-50 degree reflections, Al3+, O-
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formula: Ca I2 O6
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formula: Na (Ti3 Fe) O8
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formula: As Zn1.14 Cu.86 O5 H
compound: Tsumeb, Southwest Africa
pub_title: Ordering in olivenite-adamite solid solutions
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compound: Synthetic
formula_title: <missing>
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b: 3.895
c: 4.171
alpha: 90
beta: 90
gamma: 90
cell_volume: 63.278
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pub_title:
 Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3
 Sample: T = -183 C

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pub_title:
 Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3
 Sample; T = -115 C

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gamma: 90
cell_volume: 63.375
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pub_title:
 Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3
 Sample: T = 25 C

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formula: Te P Na2 O11
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formula_title: Te(OH)6(Na2HPO4)(H2O)
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pub_title:
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formula_title: In0.17 O3 W
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pub_title:
 Etude comparative des structures Mx W O3 de type bronze hexagonal.
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pub_title:
 Etude comparative des structures Mx W O3 de type bronze hexagonal.
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formula: Al Cl4 Na
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formula_title: Al Cl4 Na
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pub_title:
 Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs)
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formula: Al Cl4 Cs
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formula_title: Al Cl4 Cs
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pub_title:
 Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs)
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formula: In S2 O12
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pub_title: Structure cristalline du sulfate acide d'indium(III) hydrate _cod_database_code 1004045
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formula: Cu (Fe.5 Sn1.5) S4
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pub_title: Structure de l'iodure de cadmium et d'arsenic Cd2 As3 I _cod_database_code 1001837
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compound: <missing>
pub_title: Structure of barium chlorapatite
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formula: Al2 O3
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pub_title: A structural investigation of alpha-Al2O3 at 2170 K T = 300 K
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formula: Al2 O3
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pub_title: A structural investigation of alpha-Al2O3 at 2170 K T = 2170 K
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formula: K2 S O4
compound: Synthetic
pub_title: Structure reinvestigation of the high-temperature form of KSO4 _cod_database_code 1000049
formula_title: K2SO4
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formula: In Br4 O2 K
compound: <missing>
pub_title: Potassium Diaquatetrabromoindate(III) _cod_database_code 1004048
formula_title: Br4 H4 In K O2
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formula: Cl2 Cd2 As
compound: <missing>
pub_title: Structure du Dichlorure d'Arsenic et de Dicadmium _cod_database_code 1001161
formula_title: As Cd2 Cl2
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formula: K3 Na S2 O8
compound: <missing>
pub_title: Structures of potassium sodium sulphate and tripotassium sodium disulphate
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formula: Ni3 S2
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pub_title: Structure of hazelwoodite (Ni3S2)
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pub_title: Antimony(III) arsenic(V) oxide
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pub_title: Powder neutron diffraction study of chemically prepared B-lead dioxide
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formula: Hg Se Cu Cl
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pub_title: The Structure of Copper(I) Mercury(II) Chloride Selenide _cod_database_code 1001109
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formula: Ca Cl6 Mg2 O12 H24
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pub_title: Structure de la tachydrite _cod_database_code 1001774
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formula: C O2
compound: <missing>
pub_title: Single-crystal refinement of the structure of carbon dioxide Sample: T = 150 K
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formula: Ca Cl2 O4 H8
compound: <missing>
pub_title: La Forme gamma du Dichlorure de Calcium Tetrahydrate _cod_database_code 1001110
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formula: Sn O
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pub_title: Tin(II) oxide: structure refinement and thermal expansion
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formula: N.25
compound: Synthetic
pub_title: The structure of N2 at 49 kbar and 299 K Sample: at T = 299 K and P = 4.9 GPa Note: model #4
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formula: K Al F4
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pub_title: The Room-Temperature Structure of Potassium Tetrafluoroaluminate _cod_database_code 1000166
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pub_title: Structure of bromapatite and the radius of the bromide ion
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formula: Fe2 Si O4
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pub_title: X-ray determination of electron distributions in forsterite, fayalite and tephroite
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formula: Sb
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 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 6.3 GPa
 Note: known as the A7 rhombohedral-type structure

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formula: Sb
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 Structure determinations on Sb up to 85 x 10^2 MPa
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 Structure determinations on Sb up to 85 x 10^2 MPa
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 Note: known as the A7 rhombohedral-type structure

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a: 4.196
b: 4.196
c: 10.455
alpha: 90
beta: 90
gamma: 120
cell_volume: 159.414
crystal_density: 7.609
atoms_sites: ["Sb"]
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pub_title:
 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 7.7 GPa
 Note: known as the A7 rhombohedral-type structure

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formula: Fe3 O4
compound: <missing>
pub_title: The structure of magnetite
formula_title: <missing>
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formula: Na C O2
compound: Synthetic
pub_title: Sodium oxalate structure refinement Sample: T = 140 K
formula_title: <missing>
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formula: Na2 Cl B O4 H4
compound: Synthetic
pub_title: Verfeinerung der kristallstruktur von synthetischem teepleit
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formula: As2 S O6
compound: <missing>
pub_title: Affinement de la structure avec tunnels de paires E dans un oxysulfate d'arsenic: (As2O2)(SO4)
formula_title: (As2O2)(SO4)
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formula: K.66 Ba.1 Na.02 (Ti3.36 Fe.52 Mg.12) O8
compound: West Kimberley, Australia
formula_title: <missing>
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b: 10.139
c: 2.9664
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beta: 90
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pub_title:
 Symmetry and cation displacements in hollandites:
 structure refinements of hollandite, cryptomelane and priderite
 Note: Anisotropic displacement factors from ICSD

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formula: W In6 O12
compound: <missing>
formula_title: In6WO12
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b: 6.2277
c: 6.2277
alpha: 99.01
beta: 99.01
gamma: 99.01
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pub_title:
 The Structure of Indium Tungstate In6WO12: Its Relation with the
 Fluorite Structure
 _cod_database_code 1001180

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formula: Cu3 V2 O8
compound: Synthetic
pub_title: Structure de la variete ordinaire, triclinique, de l'orthovanadate de cuivre(II), Cu3(VO4)2
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formula: Bi As O4
compound: Synthetic
pub_title: Structure of alpha-BiAsO4 (rooseveltite) Note: AnisoU's from ICSD
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formula: Na.5 Y4.5 Si3 O13
compound: <missing>
pub_title: Structure of the oxyapatite NaY9(SiO4)6O2 Note: apatite structure
formula_title: NaY9(SiO4)6O2
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formula_title: <missing>
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beta: 90
gamma: 120
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pub_title:
 High-pressure and high-temperature polymorphism of iron sulfides (FeS)
 Sample: T = 294 K, P = 0.0001 GPa

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formula_title: <missing>
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gamma: 120
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pub_title:
 High-pressure and high-temperature polymorphism of iron sulfides (FeS)
 Sample: T = 393 K, P = 0.0001 GPa

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formula: Fe S
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formula_title: <missing>
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beta: 90
gamma: 120
cell_volume: 344.405
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pub_title:
 High-pressure and high-temperature polymorphism of iron sulfides (FeS)
 Sample: T = 294 K, P = 3.33 GPa

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formula: Fe S
compound: <missing>
formula_title: FeS
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b: 3.4675
c: 6.0059
alpha: 90
beta: 90
gamma: 90
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pub_title:
 High-pressure and high-temperature polymorphism of iron sulfides (FeS)
 Sample: T = 463 K, P = 0.0001 GPa, MnP-type structure

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formula: Fe S
compound: <missing>
formula_title: FeS
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b: 3.347
c: 5.797
alpha: 90
beta: 90
gamma: 90
cell_volume: 110.905
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pub_title:
 High-pressure and high-temperature polymorphism of iron sulfides (FeS)
 Sample: T = 294 K, P = 4.15 GPa, MnP-type structure
 Note: a cell edge altered from value reported

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formula: Fe S
compound: <missing>
formula_title: FeS
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b: 3.3155
c: 5.7426
alpha: 90
beta: 90
gamma: 90
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pub_title:
 High-pressure and high-temperature polymorphism of iron sulfides (FeS)
 Sample: T = 294 K, P = 6.35 GPa, MnP-type structure

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pub_title: Structure of tin(II) tin(IV) trisulphide, a redetermination
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 Room- and high-pressure crystal chemistry of CoAs and FeAs
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 Room- and high-pressure crystal chemistry of CoAs and FeAs
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 Room- and high-pressure crystal chemistry of CoAs and FeAs
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atoms_z: kMgVAAAAAAA4ZwsA2NQMAOgZ/v9opBYA
atoms_occupancy: 0
atoms_u_iso: kC0BADiaAADArQAAQOwAAFDcAAB4HQEA
atoms_aniso_label: ["Na", "Cu", "C", "O1", "O2", "O3"]
atoms_aniso_u11: yFQBADiVAAC4kgAAcK0AABASAQCALgEA
atoms_aniso_u22: +CkBACB2AAA4kAAAIJkAALCzAADAGwEA
atoms_aniso_u33: QPsAANjCAABI2gAACEwBABDbAABwDAEA
atoms_aniso_u12: 0K3//9gEAABwEgAACBYAAIAlAACwJwAA
atoms_aniso_u13: qHUAAABLAAA4RQAA4EIAAIh3AACgfQAA
atoms_aniso_u23: EAQAADAHAADoCAAA2M3//2AEAACQagAA
qdat:
AAAAAAAAAAAAAAAAAAAgAABAICAAAAABAgAAgBAAgIJKACAACAAoUAiIHAUAAIIGARBYECAAo8ICVEETEEjCnGCNCUEazWilSIxQpjUgyrUj0oIBTeIZpZBf4Gmo3NDpVleiMmf4z19s0F8vrsy9lzCWv+129s6ThvYfuP==


