# cif

formula: Hg Bi2 S4
compound: Synthetic
pub_title: HgBi2S4: Crystal structure and relationship with the pavonite homologous series
formula_title: <missing>
a: 14.17
b: 4.06
c: 13.99
alpha: 90
beta: 118.27
gamma: 90
cell_volume: 708.850
crystal_density: 6.998
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formula: Mg9 Zn4 Mn1.882 S2 O42 H42
compound: Sterling Hill, New Jersey, USA
pub_title: The structure of mooreite Note: Isotropic and anisotropic displacement factors taken from ICSD
formula_title: <missing>
a: 11.147
b: 20.350
c: 8.202
alpha: 90
beta: 92.69
gamma: 90
cell_volume: 1858.503
crystal_density: 2.434
atoms_sites:
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formula: Cd3 As Cl3
compound: <missing>
pub_title: Structure de Cd3 As Cl3 et Donnees Cristallographiques de Cd3 P Cl3 _cod_database_code 1001625
formula_title: As Cd3 Cl3
a: 13.144
b: 8.102
c: 7.082
alpha: 90
beta: 90
gamma: 90
cell_volume: 754.181
crystal_density: 4.567
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formula: As Sb O4
compound: <missing>
pub_title: Antimony(III) arsenic(V) oxide
formula_title: AsSbO4
a: 4.794
b: 6.925
c: 5.307
alpha: 90
beta: 93.55
gamma: 90
cell_volume: 175.846
crystal_density: 4.923
atoms_sites: ["As", "Sb", "O1", "O2", "O3"]
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formula: Rb5 Al5 F20
compound: <missing>
formula_title: RbAlF4
a: 11.666
b: 11.666
c: 12.551
alpha: 90
beta: 90
gamma: 90
cell_volume: 1708.135
crystal_density: 3.664
atoms_sites: ["Rb1", "Rb2", "Al1", "Al2", "F1", "F2", "F3", "F4", "F5", "F6"]
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pub_title:
 RbAlF4: Structure of Its beta Metastable Form and Description of
 the Mechanism of Its Irreversible and Topotactic Phase Transition
 beta to alpha
 _cod_database_code 1000175

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formula: Na2 Cu C4 O10 H4
compound: Synthetic
pub_title: The structure of disodium catena-bis(mu-oxalato)-cuprate(II) dihydrate
formula_title: <missing>
a: 3.583
b: 9.649
c: 7.549
alpha: 109.07
beta: 76.38
gamma: 103.32
cell_volume: 236.358
crystal_density: 2.259
atoms_sites: ["Na", "Cu", "C1", "C2", "O1", "O2", "O3", "O4", "Wat"]
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formula: Pb O2
compound: Synthetic
pub_title: Powder neutron diffraction study of chemically prepared B-lead dioxide
formula_title: <missing>
a: 4.9578
b: 4.9578
c: 3.3878
alpha: 90
beta: 90
gamma: 90
cell_volume: 83.271
crystal_density: 9.540
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formula: Hg Se Cu Cl
compound: <missing>
pub_title: The Structure of Copper(I) Mercury(II) Chloride Selenide _cod_database_code 1001109
formula_title: CuHgClSe
a: 6.9444
b: 12.7561
c: 4.2526
alpha: 90
beta: 90
gamma: 90
cell_volume: 376.710
crystal_density: 6.675
atoms_sites: ["Hg1", "Se1", "Cu1", "Cl1"]
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formula: Rb.4 P2 W8 O28
compound: <missing>
formula_title: O56 P4 Rb0.8 W16
a: 16.194
b: 3.7719
c: 17.095
alpha: 90
beta: 93.89
gamma: 90
cell_volume: 1041.794
crystal_density: 6.423
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
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pub_title:
 Rbx P8 W32 O112: A Tunnel Structure Built up from Re O3-Type
 Blocks and P2 O7 Groups
 _cod_database_code 1001237

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formula: Ca Cl6 Mg2 O12 H24
compound: <missing>
pub_title: Structure de la tachydrite _cod_database_code 1001774
formula_title: <missing>
a: 8.215
b: 8.215
c: 8.215
alpha: 76.04
beta: 76.04
gamma: 76.04
cell_volume: 512.177
crystal_density: 1.678
atoms_sites: ["Ca1", "Cl1", "Mg1", "O1", "O2", "H1", "H2", "H3", "H4"]
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formula: Ca Cl6 Mg2 O12 H24
compound: Synthetic
pub_title: Tachyhydrite, dimagnesium calcium chloride 12-hydrate
formula_title: <missing>
a: 10.136
b: 10.136
c: 17.318
alpha: 90
beta: 90
gamma: 120
cell_volume: 1540.854
crystal_density: 1.673
atoms_sites: ["Ca", "Cl", "Mg", "O1", "O2", "H1", "H2", "H3", "H4"]
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formula: Te S K2 O10
compound: <missing>
pub_title: Structure of Potassium Sulfate Tellurate: Te (O H)6 K2 S O4 _cod_database_code 1007052
formula_title: H6 K2 O10 S Te
a: 6.243
b: 6.647
c: 13.405
alpha: 73.14
beta: 103.05
gamma: 116.97
cell_volume: 471.556
crystal_density: 2.802
atoms_sites: ["Te1", "Te2", "S1", "K1", "K2", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "O8", "O9", "O10"]
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formula: C O2
compound: <missing>
pub_title: Single-crystal refinement of the structure of carbon dioxide Sample: T = 150 K
formula_title: CO2
a: 5.624
b: 5.624
c: 5.624
alpha: 90
beta: 90
gamma: 90
cell_volume: 177.884
crystal_density: 1.643
atoms_sites: ["C", "O"]
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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
formula_title: CaCl2*4H2O
a: 6.1387
b: 7.6669
c: 8.9014
alpha: 90
beta: 111.00
gamma: 90
cell_volume: 391.117
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pub_title: Tin(II) oxide: structure refinement and thermal expansion
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pub_title: Lithium Tetrakis(chlorosulfato)borate _cod_database_code 1004054
formula_title: B Cl4 Li O12 S4
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compound: <missing>
pub_title: Structure de l'Hexachlorure de Dicadmium et de Nickel Dodecahydrate _cod_database_code 1001169
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compound: <missing>
pub_title: Structure du Decachlorure de Tetracadmium et de Nickel Monohydrate _cod_database_code 1001170
formula_title: Cd4 Cl10 H20 Ni O10
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pub_title: The Room-Temperature Structure of Potassium Tetrafluoroaluminate _cod_database_code 1000166
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formula: Fe2 Si O4
compound: Synthetic
pub_title: X-ray determination of electron distributions in forsterite, fayalite and tephroite
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formula: Cs2 Nb4 O11
compound: <missing>
pub_title: Structure du Niobate de Cesium Cs2 Nb4 O11 _cod_database_code 1001171
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formula: Te K3 P3 O17
compound: <missing>
formula_title: H10 K3 O17 P3 Te
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b: 7.456
c: 14.84
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beta: 108.01
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pub_title:
 Structure d'un Trimetaphosphate-Tellurate de Potassium Dihydrate
 Te(OH)6K3P3O9(H2O)2
 _cod_database_code 1007063

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formula: Te S O10 N2 H6
compound: <missing>
pub_title: Structure of Ammonium Sulfate Tellurate Te (O H)6 (N H4)2 S O4 _cod_database_code 1007064
formula_title: H14 N2 O10 S Te
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formula: Ca11 Si4 O18 S
compound: Ettringer Feld lava flow, Bellerberg volcano, Mayen, Eifel, Germany
pub_title: The structure of jasmundite, Ca22(SiO4)8O4S2
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formula: Sb
compound: Synthetic
formula_title: <missing>
a: 4.214
b: 4.214
c: 10.569
alpha: 90
beta: 90
gamma: 120
cell_volume: 162.538
crystal_density: 7.463
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pub_title:
 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
compound: Synthetic
formula_title: <missing>
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b: 4.210
c: 10.530
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beta: 90
gamma: 120
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pub_title:
 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 6.8 GPa
 Note: known as the A7 rhombohedral-type structure

qdat:
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formula: Sb
compound: Synthetic
formula_title: <missing>
a: 4.198
b: 4.198
c: 10.485
alpha: 90
beta: 90
gamma: 120
cell_volume: 160.024
crystal_density: 7.580
atoms_sites: ["Sb"]
atoms_x: AAAAAA==
atoms_y: AAAAAA==
atoms_z: GLEOAA==
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
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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:
 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 7.15 GPa
 Note: known as the A7 rhombohedral-type structure

qdat:
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formula: Sb
compound: Synthetic
formula_title: <missing>
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"]
atoms_x: AAAAAA==
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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

qdat:
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formula: Fe3 O4
compound: <missing>
pub_title: The structure of magnetite
formula_title: <missing>
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b: 8.3941
c: 8.3941
alpha: 90
beta: 90
gamma: 90
cell_volume: 591.456
crystal_density: 5.200
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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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b: 5.243
c: 10.375
alpha: 90
beta: 92.66
gamma: 90
cell_volume: 187.410
crystal_density: 2.375
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qdat:
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formula: Ca Si O3
compound: <missing>
pub_title: The structure and polytypes of alpha-W CaSiO3 (pseudowollastonite)
formula_title: <missing>
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b: 11.895
c: 19.674
alpha: 90.12
beta: 90.55
gamma: 90.00
cell_volume: 1603.677
crystal_density: 2.887
atoms_occupancy: 0
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atoms_sites:
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formula: Zn2 Fe3 As3 O26 H24
compound: Ojuela, Mapimi, Durango, Mexico
pub_title: Structure de la mapimite, Zn2Fe3(AsO4)3(OH)4*10H2O Note: anisoB's from ICSD
formula_title: <missing>
a: 11.415
b: 11.259
c: 8.661
alpha: 90
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gamma: 90
cell_volume: 1060.194
crystal_density: 3.017
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atoms_sites:
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formula: Mn3.684 Mg.773 Zn2.543 C2 O16 H10
compound: Franklin, New Jersey
pub_title: The structure of loseyite Note: AnisoU's from ICSD
formula_title: <missing>
a: 16.408
b: 5.540
c: 15.150
alpha: 90
beta: 95.48
gamma: 90
cell_volume: 1370.846
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formula: Fe As3 O17 H16
compound: Synthetic
formula_title: <missing>
a: 15.25
b: 19.600
c: 4.72
alpha: 90
beta: 91.8
gamma: 90
cell_volume: 1410.112
crystal_density: 2.679
atoms_occupancy: 0
pub_title:
 Structure cristalline d'un orthoarseniate acide de fer(III) pentahydrate: Fe(H2AsO4)3*5H2O
 Note: anisoB's from ICSD

atoms_sites:
["Fe", "As1", "As2", "As3", "O11", "O12", "O-H13", "O-H14", "O21", "O-H22", "O23", "O-H24", "O31", "O-H32", "O33", "O-H34", "Wat1", "Wat2", "Wat3", "Wat4", "Wat5"]

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formula: Na2 Ca U C3 O16 H10
compound: <missing>
formula_title: <missing>
a: 17.902
b: 17.902
c: 23.734
alpha: 90
beta: 90
gamma: 120
cell_volume: 6587.258
crystal_density: 2.841
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pub_title:
 The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6)
 Note: anisotropic displacement factors are from ICSD
 Note: B(2,2) for C2 changed to reproduce Biso and make positive definite

atoms_sites:
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atoms_aniso_label:
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formula: Ca Na4.11 K.75 Li.12 Mg.5 Fe9.38 Mn4 Al P12 O50 H2
compound: Nickel Plate mine, Keystone, South Dakota, USA
pub_title: Structure of arrojadite, KNa4CaMn4Fe10Al(PO4)12(OH,F)2
formula_title: <missing>
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formula: Mn5.772 Ca.192 Fe.348 (V.815 As.185) Si5 O19 H
compound: Molinello, Chavari, Liguria, Italy
formula_title: <missing>
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b: 28.948
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pub_title:
 Structure of medaite, Mn6[VSi5O18(OH)]: The presence of a new kind of
 heteropolysilicate anion
 Note: anisoB's from ICSD

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compound: <missing>
formula_title: O32 P4 W8
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pub_title:
 P4 W8 O32: A mixed-valence tunnel structure built up of Re O3 -
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 _cod_database_code 1001209

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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: Cd Ni2 Cl6 O12 H24
compound: <missing>
pub_title: Structure de l'Hexachlorure de Cadmium et de Dinckel Dodecahydrate _cod_database_code 1001210
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compound: Quartzsite, Arizona, USA
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pub_title:
 The Si5O16 pentamer in zunyite refined and empirical relations for individual
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pub_title:
 The Si5O16 pentamer in zunyite refined and empirical relations for individual
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 Sample: M9003

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formula: Te Rb3 P3 O16
compound: <missing>
formula_title: H8 O16 P3 Rb3 Te
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pub_title:
 Structure d'un trimetaphosphate-tellurate de rubidium monohydrate:
 Te(O H)6 Rb3 P3 H2 O
 _cod_database_code 1007086

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formula: As2 S3 O12
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formula_title: As2(SO4)3
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pub_title:
 Structure cristalline et covalence des liaisons dans le sulfate d'arsenic(III),
 As2(SO4)3
 Note: anisoB's from ICSD

atoms_sites:
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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)
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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
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alpha: 90
beta: 90
gamma: 90
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pub_title:
 Symmetry and cation displacements in hollandites:
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 Note: Anisotropic displacement factors from ICSD

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formula: K.65 Na.11 Sr.08 Mn3.76 Fe.16 Al.08 O8
compound: Chindwara, India
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pub_title:
 Symmetry and cation displacements in hollandites:
 structure refinements of hollandite, cryptomelane and priderite
 Note: -1M polytype
 Note: Anisotropic displacement factors from ICSD

atoms_sites:
["K", "Na", "Sr", "Mn4+1", "Mn3+1", "Fe1", "Al1", "Mn4+2", "Mn3+2", "Fe2", "Al2", "O1", "O2", "O3", "O4"]

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formula: Ba.34 Pb.08 Mn3.24 Fe.64 Al.12 O8
compound: Stuor Njuoskes, Sweden
formula_title: <missing>
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b: 2.8782
c: 9.729
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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

atoms_sites:
["Ba", "Pb", "Mn4+1", "Mn3+1", "Fe1", "Al1", "Mn4+2", "Mn3+2", "Fe2", "Al2", "O1", "O2", "O3", "O4"]

atoms_aniso_label:
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formula: Na2 Co S4 C4 N4 (O8 H16)
compound: Synthetic
pub_title: The structure of sodium tetraisothiocyanatocobaltate(II) octahydrate Na2[Co(NCS)4]*8H2O
formula_title: <missing>
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c: 5.460
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crystal_density: 1.610
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formula: W In6 O12
compound: <missing>
formula_title: In6WO12
a: 6.2277
b: 6.2277
c: 6.2277
alpha: 99.01
beta: 99.01
gamma: 99.01
cell_volume: 231.515
crystal_density: 7.637
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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
formula_title: <missing>
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b: 5.355
c: 6.505
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formula: Tl2 Te S O10
compound: <missing>
pub_title: Structure of Thallium Sulfate Tellurate (Te (O H)6) (Tl2 S O4) _cod_database_code 1007071
formula_title: H6 O10 S Te Tl2
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formula: Bi As O4
compound: Synthetic
pub_title: Structure of alpha-BiAsO4 (rooseveltite) Note: AnisoU's from ICSD
formula_title: <missing>
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b: 7.159
c: 6.732
alpha: 90
beta: 104.84
gamma: 90
cell_volume: 320.471
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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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b: 9.334
c: 6.759
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beta: 90
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crystal_density: 4.583
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formula: P2 W3 O13
compound: <missing>
formula_title: O52 P8 W12
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b: 15.5500
c: 5.3197
alpha: 90
beta: 90
gamma: 90
cell_volume: 991.547
crystal_density: 5.503
atoms_sites: ["P1", "P2", "W1", "W2", "W3", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "O8", "O9"]
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pub_title:
 P8 W12 O52: A Mixed-Valence Tungsten Oxide Built up from W O6
 Octahedra and P2 O7 Groups
 _cod_database_code 1001158

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formula: (S.875 N.125)
compound: <missing>
formula_title: H N S7
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b: 13.034
c: 8.203
alpha: 90
beta: 112.49
gamma: 90
cell_volume: 833.757
crystal_density: 1.900
atoms_sites: ["S1", "S2", "S3", "S4", "S5", "S6", "S7", "S8", "N1", "N2", "N3", "N4", "N5", "N6", "N7", "N8"]
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pub_title:
 Les Complexes a Transfert de Charge Octasoufre - Sulfurimine. Etude
 Structurale du Compose Octasoufre - Cyclotetraazathiane (3:1)
 _cod_database_code 1001159

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formula: As2 S2 O9
compound: <missing>
formula_title: As2O(SO4)2
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b: 6.671
c: 16.612
alpha: 90
beta: 94.34
gamma: 90
cell_volume: 734.831
crystal_density: 3.236
atoms_occupancy: 0
pub_title:
 Structure cristalline d'un oxysulfate d'arsenic(III) As2O(SO4)2
 (ou As2O3*(SO3)2)
 Note: AnisoB's from ICSD

atoms_sites:
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formula: Fe S
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formula_title: <missing>
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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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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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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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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
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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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beta: 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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formula: Nb3 K O8
compound: <missing>
pub_title: Structure du Triniobate(V) de Potassium KNb3O8, un Niobate Lamellaire _cod_database_code 1001208
formula_title: KNb3O8
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c: 3.799
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formula: Rb.44 W7 P2 O25
compound: <missing>
formula_title: O50 P4 Rb0.87 W14
a: 15.723
b: 3.764
c: 17.118
alpha: 90
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pub_title:
 Bronzes with a tunnel structure Rbx P8 W8n O(24n+16). III.
 Rbx P8 W28 O100: A member corresponding to a non-integral n
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 _cod_database_code 1001225

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formula: Np2 F10 Fe.667 Na.667
compound: <missing>
pub_title: Structure de Na Fe Np3 F15 _cod_database_code 1001226
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compound: <missing>
formula_title: <missing>
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pub_title:
 Neutron diffraction study of sodium sesquicarbonate dihydrate
 Note: H3 disordered model, this is the prefered model

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formula_title: <missing>
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pub_title:
 Neutron diffraction study of sodium sesquicarbonate dihydrate
 Note: H3 ordered model, this is least favoured

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formula: Bi S O6 H3
compound: Synthetic
pub_title: Di-mu-hydroxo-bis[aquasulfatobismuth(III)]
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compound: Synthetic
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formula: Mn P2 O7 H
compound: <missing>
pub_title: Structure du Diphosphate Acide de Manganese(III): Mn H P2 O7 _cod_database_code 1007088
formula_title: H Mn O7 P2
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b: 12.645
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pub_title:
 On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) ->
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pub_title:
 On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) ->
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pub_title: Structure and planar faults in the defective NiAs-type compound Ni17S18
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 Anisotropic mean-square displacements (MSD) in single crystals
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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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pub_title:
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 Electron density distribution in ilmenite-type crystals. II.
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 Structure du disulfate acide de triammonium. Une redetermination.
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 Neutron diffraction study of MgNH4PO4*6H2O (struvite)
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 Electron density of orthoboric acid determined by X-ray diffraction at
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pub_title:
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 Note: disordered synthetic counterpart to lazurite
 Note: occupancies changed to match formula

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compound: Cripple Creek, Colorado
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pub_title:
 Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2
 Sample: T = 298 K

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compound: Cripple Creek, Colorado
formula_title: <missing>
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pub_title:
 Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2
 Sample: T = 100 K

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pub_title: Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series
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compound: <missing>
pub_title: Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series
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formula: Rb2 Zn Cl4
compound: <missing>
pub_title: Structural study of the incommensurate and lock-in phases of Rb2ZnCl4 _cod_database_code 1001389
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formula: Rb2 Zn Cl4
compound: <missing>
pub_title: Structural study of the incommensurate and lock-in phases of Rb2ZnCl4 _cod_database_code 1001390
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pub_title:
 Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron
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 Sample: T = 973 K

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pub_title:
 Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron
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 Sample: T = 773 K

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pub_title:
 Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron
 powder diffraction
 Sample: T = 973 K

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pub_title:
 Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron
 powder diffraction
 Sample: T = 1773

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pub_title:
 Bonding deformation and superposition effects in the
 electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
 Sample: neutron refinement
 Note: anisoU's from ICSD

qdat:
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formula: Ni S O10
compound: <missing>
formula_title: <missing>
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b: 6.7803
c: 18.288
alpha: 90
beta: 90
gamma: 90
cell_volume: 840.745
crystal_density: 1.981
atoms_sites: ["Ni", "S", "O4", "O5", "ODw1", "ODw2", "ODw3"]
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pub_title:
 Bonding deformation and superposition effects in the
 electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
 Sample: X-ray refinement

qdat:
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formula: K Ti P O5
compound: <missing>
formula_title: KTiOPO4
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b: 6.399
c: 10.584
alpha: 90
beta: 90
gamma: 90
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crystal_density: 3.029
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pub_title:
 Crystal structure and nonlinear optical properties of KSnOPO4
 and their comparison with KTiOPO4
 Note: KTP structure

atoms_sites:
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formula: K Sn P O5
compound: <missing>
formula_title: KSnOPO4
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b: 6.526
c: 10.738
alpha: 90
beta: 90
gamma: 90
cell_volume: 921.151
crystal_density: 3.876
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pub_title:
 Crystal structure and nonlinear optical properties of KSnOPO4
 and their comparison with KTiOPO4
 Note: KTP structure

atoms_sites:
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atoms_aniso_label:
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formula: Na5 C4 O12 H3
compound: Synthetic
formula_title: <missing>
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b: 10.0393
c: 15.5969
alpha: 107.770
beta: 95.589
gamma: 95.028
cell_volume: 511.906
crystal_density: 2.323
atoms_occupancy: 0
pub_title:
 Structure and electron density of pentasodium trihydrogentetracarbonate
 Note: anisotropic displacement factors from ICSD

atoms_sites:
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formula: Si O2
compound: Synthetic
formula_title: <missing>
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b: 19.894
c: 13.372
alpha: 90
beta: 90
gamma: 90
cell_volume: 5341.201
crystal_density: 1.793
atoms_occupancy: 0
atoms_u_iso: 0
pub_title:
 High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5
 Note: anisotropic thermal parameters obtained from ICSD

atoms_sites:
["Si1", "Si2", "Si3", "Si4", "Si5", "Si6", "Si7", "Si8", "Si9", "Si10", "Si11", "Si12", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "O8", "O9", "O10", "O11", "O12", "O13", "O14", "O15", "O16", "O17", "O18", "O19", "O20", "O21", "O22", "O23", "O24", "O25", "O26"]

atoms_x:

atoms_y:

atoms_z:

atoms_aniso_label:
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atoms_aniso_u11:

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formula: C7
compound: Synthetic
pub_title: Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K
formula_title: <missing>
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formula: Bi12.5 Fe.5 O19.48
compound: Synthetic
formula_title: <missing>
a: 10.184
b: 10.184
c: 10.184
alpha: 90
beta: 90
gamma: 90
cell_volume: 1056.222
crystal_density: 9.281
atoms_sites: ["Bi", "FeM", "BiM", "O1", "O2", "O3"]
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pub_title:
 Atomic structure and crystal chemistry of sillenites:
 Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33
 Note: anisoB's from ICSD

qdat:
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compound: Synthetic
formula_title: <missing>
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b: 10.207
c: 10.207
alpha: 90
beta: 90
gamma: 90
cell_volume: 1063.394
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atoms_sites: ["Bi", "ZnM", "BiM", "O1", "O2", "O3"]
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pub_title:
 Atomic structure and crystal chemistry of sillenites:
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 Note: anisoB's from ICSD
 Note: z(Bi) corrected

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formula: Ni3 As2 O8
compound: Synthetic
pub_title: Structures of orthorhombic and monoclinic Ni3(AsO4)2 Note: AnisoU's taken from ICSD
formula_title: <missing>
a: 5.764
b: 9.559
c: 10.194
alpha: 90
beta: 92.95
gamma: 90
cell_volume: 560.925
crystal_density: 5.375
atoms_sites: ["Ni1", "Ni2", "Ni3", "As1", "As2", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "O8"]
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formula: Ni3 As2 O8
compound: <missing>
formula_title: Ni3(AsO4)2
a: 5.943
b: 11.263
c: 8.164
alpha: 90
beta: 90
gamma: 90
cell_volume: 546.466
crystal_density: 5.517
atoms_sites: ["Ni1", "Ni2", "As", "O1", "O2", "O3"]
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atoms_occupancy: 0
atoms_u_iso: kGUAAHBiAABwSQAAAH0AAGBtAABgbQAA
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pub_title:
 Structures of orthorhombic and monoclinic Ni3(AsO4)2
 Note: AnisoU's taken from ICSD
 Note: polymorph of xanthiosite

qdat:
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compound: Synthetic
formula_title: <missing>
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b: 5.5929
c: 22.526
alpha: 90
beta: 90
gamma: 120
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pub_title:
 Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina
 Note: anisoB's from ICSD
 Sample: y = 1.22

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 A low-temperature structural phase transformation in CuAgS
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 X-ray investigation of the incommensurate modulated structure of
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 Single crystal study of the 'BaSr' 1212 superconductor Tl1+xBaSrCa1-xCu2O7-d
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pub_title:
 Single crystal study of the 'BaSr' 1212 superconductor Tl1+xBaSrCa1-xCu2O7-d
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pub_title:
 Single crystal study of the 'BaSr' 1212 superconductor Tl1+xBaSrCa1-xCu2O7-d
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 Electron density and optical anisotropy in rhombohedral carbonates.
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 Electron density and optical anisotropy in rhombohedral carbonates.
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 Electron density and optical anisotropy in rhombohedral carbonates.
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formula: (Cu.53 Ni.27 Co.13 Fe.07) S2
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pub_title: Villamaninite, a case of noncubic pyrite-type structure Sample: 2 Note: anisoU's from ICSD
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formula: K2 Na2 (Fe4 Mg2) Ti2 Si8 O30 H4
compound: Khibina alkaline massif, Russia
pub_title: Structure refinement of monoclinic astrophyllite
formula_title: <missing>
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formula: Na3.12 K.76 Al3.88 Ge4.12 O16
compound: Synthetic
pub_title: Monoclinic and hexagonal nepheline structures of (Na3/4K1/4)AlGeO4 Note: hexagonal nepheline
formula_title: (Na.75K.25)AlGeO4
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formula: Na3 K Al4 Ge4 O16
compound: Synthetic
pub_title: Monoclinic and hexagonal nepheline structures of (Na3/4K1/4)AlGeO4 Note: monoclinic nepheline
formula_title: (Na.75K.25)AlGeO4
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formula: W6 P O20
compound: <missing>
formula_title: P4W24O80
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b: 6.5557
c: 42.196
alpha: 90
beta: 90
gamma: 90
cell_volume: 1469.428
crystal_density: 6.573
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 Structural investigation of P4W24O80: A new monophosphate tungsten bronze
 _cod_database_code 1001821

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formula: Si3 Al2 O13 Ca H6
compound: <missing>
formula_title: <missing>
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b: 18.959
c: 6.519
alpha: 90
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gamma: 90
cell_volume: 2284.994
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atoms_occupancy: 0
pub_title:
 Distribution and topology of the electron density in an aluminosilicate
 compound from high-resolution X-ray diffraction data: the case of scolecite
 Note: zeolite

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formula: Pb Cu6 O8
compound: <missing>
formula_title: <missing>
a: 9.314
b: 9.314
c: 9.314
alpha: 90
beta: 90
gamma: 90
cell_volume: 807.995
crystal_density: 5.890
atoms_sites: ["Pb", "Cu", "O"]
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pub_title:
 Structure of Cu6PbO8
 Note: these are model structure derived from quantum calculations
 This model appears to be the stable phase at ambient conditions

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formula: Pb Cu6 O8
compound: <missing>
formula_title: <missing>
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b: 8.623
c: 8.623
alpha: 90
beta: 90
gamma: 90
cell_volume: 641.173
crystal_density: 7.422
atoms_sites: ["Pb", "Cu", "O1", "O2"]
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pub_title:
 Structure of Cu6PbO8
 Note: these are model structure derived from quantum calculations
 This model appears to be the stable phase at high pressure

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compound: Synthetic
pub_title: Structure of the alums. I. On the sulfate group disorder in the alpha-alums Sample: T = 296 K
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compound: Synthetic
pub_title: Structure of the alums. I. On the sulfate group disorder in the alpha-alums Sample: T = 173 K
formula_title: <missing>
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pub_title: Structure of the alums. I. On the sulfate group disorder in the alpha-alums Sample: T = 296 K
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pub_title: Structure of the alums. I. On the sulfate group disorder in the alpha-alums Sample: T = 296 K
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formula: P Se6 Cu7
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 Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type
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 Structure of uranium (VI) oxide dihydrate UO3*2H2O; synthetic meta-schoepite
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formula: Na.26 N2.38 (Al3 Si5) O20.64 H18.8
compound: Vallerano, Rome, Italy
formula_title: Na.5(NH4)5Al6Si10O32*9H2O
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pub_title:
 Study of NH4+ in the zeolite phillipsite by combined synchrotron powder
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formula: N2.02 Na.2 (Al2.2 Si5.8) O20.74 H17.56
compound: Perrier, Puy du Dome, France
formula_title: Na.5(NH4)4Al4.4Si11.6O32*8H2O
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 Study of NH4+ in the zeolite phillipsite by combined synchrotron powder
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formula: N1.7 Na.2 (Al1.9 Si6.1) O21.18 H17.16
compound: Monte Lungo, M. Berici, Vicenza, Italy
formula_title: Na.4(NH4)3.4Al3.8Si12.2O32*10H2O
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b: 14.2015
c: 8.7051
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pub_title:
 Study of NH4+ in the zeolite phillipsite by combined synchrotron powder
 diffraction and IR spectroscopy
 Sample: 3

atoms_sites:
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formula: Cu Se2
compound: hypothetical structure calculated using DFT
pub_title: Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling
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formula: Cu3 Se2
compound: hypothetical structure calculated using DFT
pub_title: Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling
formula_title: <missing>
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b: 6.308
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gamma: 90
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formula: Al2 Mn3 Si3 O12
compound: Elba Isle, Campo, Italy
formula_title: <missing>
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b: 11.630
c: 11.630
alpha: 90
beta: 90
gamma: 90
cell_volume: 1573.038
crystal_density: 4.181
atoms_sites: ["AlY", "MnX", "SiZ", "O"]
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pub_title:
 Atomic displacement parameters for spessartine Mn3Al2Si3O12
 and their lattice-dynamical interpretation

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formula: Na2 C O3
compound: Synthetic
pub_title: Sodium carbonate revisited Sample: Gamma phase, T = 295 K
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compound: Synthetic
pub_title: Sodium carbonate revisited Sample: Delta phase, T = 110 K
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formula: P2 Al2 O11 N H9
compound: <missing>
formula_title: AlPO4-15
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b: 9.563
c: 9.615
alpha: 90
beta: 103.58
gamma: 90
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pub_title:
 Characterization of the intra-framework and guest/host interactions in
 the AlPO4-15 molecular sieve by charge-density analysis
 Note: zeolite

atoms_sites:
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formula: Cr2 K2 O7
compound: Synthetic
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formula: Cr2 K2 O7
compound: Synthetic
pub_title: Phase transitions in K2Cr3O7 and structural redetermination of phase II Sample: Crystal 2
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formula: (As1.192 Sb.808) Ag12.226 Cu3.772 S11
compound: Clara mine, Black Forest, Germany
formula_title: <missing>
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pub_title:
 Temperature dependence of the silver distribution in the
 crystal structure of natural pearceite, (Ag,Cu)16(As,Sb)2S11
 Sample: T = 15 K

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formula: (As1.179 Sb.821) Ag13.646 Cu2.966 S11
compound: Clara mine, Black Forest, Germany
formula_title: <missing>
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c: 11.8104
alpha: 90
beta: 90
gamma: 120
cell_volume: 555.876
crystal_density: 6.576
atoms_sites: ["As", "Sb", "Ag1", "Cu1", "Ag2", "Ag3", "Ag4", "Cu2", "S1", "S2", "S3", "S4"]
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pub_title:
 Temperature dependence of the silver distribution in the
 crystal structure of natural pearceite, (Ag,Cu)16(As,Sb)2S11
 Sample: T = 120 K

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formula: (As1.18 Sb.82) Ag13.032 Cu2.968 S11
compound: Clara mine, Black Forest, Germany
formula_title: <missing>
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c: 11.8882
alpha: 90
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pub_title:
 Temperature dependence of the silver distribution in the
 crystal structure of natural pearceite, (Ag,Cu)16(As,Sb)2S11
 Sample: T = 300 K

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formula: Na Si1.5 O3.5
compound: <missing>
formula_title: Na2Si3O7
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b: 6.4987
c: 4.9294
alpha: 90
beta: 90.26
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cell_volume: 654.014
crystal_density: 2.460
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pub_title:
 Na2Si3O7: an incommensurate structure with crenel-type modulation functions,
 refined from a twinned crystal

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formula: Sb4 Ag29.629 Cu2.371 S22
compound: Hidalgo, Mexico
formula_title: <missing>
a: 26.188
b: 15.1199
c: 23.784
alpha: 90
beta: 90.0
gamma: 90
cell_volume: 9417.511
crystal_density: 6.403
pub_title:
 Structural compexity in minerals: twinning, polytypism and disorder
 in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11
 Sample: T = 100 K
 Sample: polytype 222
 Note: used to be called polybasite-222, now called polybasite-M2a2b2c

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formula_title: <missing>
a: 15.0954
b: 15.0954
c: 11.8825
alpha: 90
beta: 90
gamma: 120
cell_volume: 2344.918
crystal_density: 6.392
pub_title:
 Structural compexity in minerals: twinning, polytypism and disorder
 in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11
 Sample: T = 120 K
 Sample: polytype 221
 Note: used to be called polybasite-221, now called polybasite-T2ac

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formula: Ni (O2 H2)
compound: Synthetic
formula_title: <missing>
a: 3.12
b: 3.12
c: 4.61
alpha: 90
beta: 90
gamma: 120
cell_volume: 38.863
crystal_density: 3.961
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pub_title:
 Classification of stacking faults and their stepwise elemination during the
 disorder -> order transformation of nickel hydroxide

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formula: Ca2 (Co.9 Zn.1) Si2 O7
compound: <missing>
pub_title: Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution crystals
formula_title: Ca2Co.9Zn.1Si2O7
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formula: Ca2 (Co.9 Zn.1) Si2 O7
compound: <missing>
pub_title: Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution crystals
formula_title: Ca2Co.9Zn.1Si2O7
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formula: (Sb1.66 As.34) Ag16.08 Cu1.84 S8.34 Se2.66
compound: De Lamar mine, Idaho, USA
formula_title: <missing>
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b: 7.5950
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alpha: 90
beta: 90
gamma: 120
cell_volume: 603.122
crystal_density: 7.039
atoms_sites: ["Sb", "As", "Ag1a", "Ag1b", "Cu1b", "Ag2", "Ag3", "Cu", "S1", "Se1", "S2", "S3", "Se3", "Se"]
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pub_title:
 Structure and phase transition of the Se-rich variety of antimonpearceite,
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 Sample: T = 300 K

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compound: De Lamar mine, Idaho, USA
formula_title: <missing>
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c: 23.729
alpha: 90
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gamma: 90
cell_volume: 2366.368
crystal_density: 6.701
pub_title:
 Structure and phase transition of the Se-rich variety of antimonpearceite,
 [(Ag,Cu)6(Sb,As)2(S,Se)7]-[Ag9Cu(S,Se)2Se2]
 Sample: T = 120 K

atoms_sites:
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formula: Pb.95 Sb.408 Sn.851 Cu.298 S3.36
compound: Synthetic
formula_title: <missing>
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b: 6.3138
c: 11.9028
alpha: 92.490
beta: 90.590
gamma: 89.986
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crystal_density: 5.722
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pub_title:
 First (3+2)-dimensional superspace approach to the structure of
 levyclaudite-(Sb), a member of the cylindrite-type minerals

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formula: S.75
compound: <missing>
formula_title: <missing>
a: 10.8125
b: 10.7232
c: 10.6883
alpha: 90
beta: 95.7460
gamma: 90
cell_volume: 1233.024
crystal_density: 2.073
atoms_aniso_label: "<missing>"
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pub_title:
 Order-disorder transition in monoclinic sulfur: a precise structural study by
 high-resolution neutron powder diffraction

atoms_sites:
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formula: Ca B Si O5 H
compound: datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains
formula_title: <missing>
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b: 7.620
c: 4.839
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beta: 90.14
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pub_title:
 Multipole refinement and electron density analysis in natural borosilicate
 datolite using X-ray diffraction data

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formula: Cu3 Mg Cl2 O6 H6
compound: Haydee mine, Salar Grande, Atacama desert, Chile
pub_title: Cu3MgCl2(OH)6 and the bond-valence parameters of the OH-Cl bond
formula_title: <missing>
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b: 6.2733
c: 5.7472
alpha: 90
beta: 90
gamma: 120
cell_volume: 195.875
crystal_density: 3.288
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formula: Mg.5 Cl O2 H4
compound: <missing>
formula_title: MgCl2*4H2O
a: 4.21616
b: 11.0230
c: 7.2951
alpha: 90
beta: 90
gamma: 90
cell_volume: 339.038
crystal_density: 1.639
atoms_sites: ["Mg", "Cl", "Wat1", "Wat2"]
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pub_title:
 Structures of three dehydration products of bischofite from in situ
 synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)

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formula: Mg Cl2 O2 H4
compound: <missing>
formula_title: MgCl2*2H2O
a: 7.4279
b: 8.5736
c: 3.65065
alpha: 90
beta: 98.580
gamma: 90
cell_volume: 229.886
crystal_density: 1.896
atoms_sites: ["Mg", "Cl", "O", "H"]
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pub_title:
 Structures of three dehydration products of bischofite from in situ
 synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)

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formula: Mg Cl2 O H2
compound: <missing>
formula_title: MgCl2*H2O
a: 8.9171
b: 3.63421
c: 11.4775
alpha: 90
beta: 90
gamma: 90
cell_volume: 371.947
crystal_density: 2.022
atoms_sites: ["Mg", "Cl1", "Cl2", "O", "H1", "H2"]
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pub_title:
 Structures of three dehydration products of bischofite from in situ
 synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)

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formula: Ca5 V3 O12 F
compound: <missing>
pub_title: Triclinic apatites
formula_title: Ca5V3O12F
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b: 9.6933
c: 7.0170
alpha: 90.637
beta: 89.172
gamma: 120.136
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pub_title:
 The structure of deuterated ammomium uranyl phosphate trihydrate,
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pub_title: Fluorure de neptunium et de sodium: Na Np3 F13 _cod_database_code 1001843
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formula: (K.62 Na.14 Ba.14 Sr.1) (Zr.7 Ca.3) Mg1.333 Fe2.2 Ti12.9 Cr3.1 V.233 Nb.233 O38
compound: peridotite nodules, Bultfonten kimblerlite, South Africa
formula_title: <missing>
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pub_title:
 Structure refinement of mathiasite, (K0.62Na0.14Ba0.14Sr0.10)
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formula: Np3 F12 O
compound: <missing>
pub_title: Tetrafluorure de Neptunium Hydrate, Np3 F12 1. 1H H2 O _cod_database_code 1001844
formula_title: F12 H2 Np3 O
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compound: <missing>
pub_title: Structure d'un Trimetaphosphate Acide de Sodium: Na2 H P3 O9 _cod_database_code 1007098
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formula: Sr P4 Na2 O18
compound: <missing>
formula_title: SrNa2P4O12(H2O)6
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b: 7.663
c: 14.408
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beta: 90
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pub_title:
 Structure of Disodium Strontium Tetrametaphosphate Hexahydrate,
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 _cod_database_code 1007206

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compound: Musoni, Kolwezi, Shaba, Zaire
pub_title: Structure de la demesmaekerite,Pb2Cu5(SeO3)6(UO2)2(OH)6*2H2O Note: anisoB's from ICSD
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formula: Ba N2 O6
compound: Synthetic
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formula: Tl Sb S2
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pub_title: Sur les composes III-V-VI: Etude structurale du disulfure d'antimoine et de thallium, TlSbS2
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formula: Pb Cu6 O7.52 (Cl.64 Br.36)
compound: Hansonburg mining district, New Mexico, USA
pub_title: New structure determination of murdochite, Cu6PbO8
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formula: N.333
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pub_title: Structure of N2 at 2.94 GPa and 300 K Sample: at T = 300 K and P = 2.94 GPa
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formula: Nb11.92 Cs6 O32.8
compound: <missing>
formula_title: Cs3 Nb5.96 O16.4
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b: 24.506
c: 7.296
alpha: 90
beta: 90
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pub_title:
 Synthese et Structure d'un Niobate de Cesium non Stoechiometrique,
 Cs3 Nb5.96 O16.4
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pub_title: Reinvestigation of the structure of calcium copper acetate hexahydrate, CaCu(C2H3O2)4*6H2O
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formula: Ca Na P O4
compound: Synthetic
pub_title: Structure of the low-temperature variety of calcium sodium orthophosphate, NaCaPO4
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formula: Cu4 U Se2 O14 H6
compound: Musoni, Shaba, Ziare
pub_title: Structure da la derriksite, Cu4(UO2)(SeO3)2(OH)6 Note: anisoB's from ICSD
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formula: Ag4 V2 O7
compound: <missing>
formula_title: Ag4V2O7
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pub_title:
 Chemical Preparation and Crystal Structure of Silver Pyrovanadate, Ag4V2O7
 _cod_database_code 1007100

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formula: Ce3 N3 P12 O36
compound: <missing>
formula_title: Ce H4 N O12 P4
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b: 15.23
c: 15.23
alpha: 90
beta: 90
gamma: 90
cell_volume: 3532.642
crystal_density: 2.651
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pub_title:
 Affinement de la Structure du Tetrametaphosphate d'Ammonium et de
 Cerium, Ce N H4 P4 O12. Relation Entre la Forme Cubique des
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 _cod_database_code 1007094

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formula: Ba2 Nb4 Ti3 O18
compound: <missing>
formula_title: Ba2Ti3Nb4O18
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b: 9.959
c: 7.315
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beta: 111.29
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pub_title:
 Syntheses and Structure of a New Titanoniobate: The
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 _cod_database_code 1001269

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formula: W2 P O8 Na.375
compound: <missing>
formula_title: Na1.5 O32 P4 W8
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b: 5.277
c: 6.607
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beta: 99.64
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pub_title:
 Two New Members of a Series of Monoclinic Sodium Phosphate Tungsten
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 Nax P4 W12 O44 (m=6)
 _cod_database_code 1001271

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pub_title:
 Two New Members of a Series of Monoclinic Sodium Phosphate Tungsten
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 Nax P4 W12 O44 (m=6)
 _cod_database_code 1001272

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formula: Cu P3 Na3 O22
compound: <missing>
formula_title: Cu H24 Na3 O22 P3
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b: 9.234
c: 14.767
alpha: 90
beta: 90.03
gamma: 90
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pub_title:
 Structure du Phosphate de Cuivre(II) et de Trisodium Dodecahydrate,
 Cu Na3 P3 O10 (H2 O)12
 _cod_database_code 1007135

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formula: Cu4 S O12 H10
compound: Allihies mine, County Cork, Ireland
pub_title: Structure of langite, Cu4[(OH)6|SO4]*2H2O
formula_title: <missing>
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b: 6.031
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formula: Fe3 O4
compound: <missing>
formula_title: <missing>
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pub_title:
 The structure of magnetite: two annealed natural magnetites,
 Fe3.005O4 and Fe2.96Mg0.04O4
 Note: Sample No.633, Fe3.005, annealed at 1373 K for 7 days


formula: (Fe2.961 Mg.039) O4
compound: <missing>
formula_title: <missing>
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pub_title:
 The structure of magnetite: two annealed natural magnetites,
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 Note: Sample No.2741, Fe2.96, annealed at 1073 K for 7 days


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compound: Synthetic
pub_title: The structure of gamma-bismuth molybdate, Bi2MoO6, by powder neutron diffraction
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pub_title: Potassium Tetrabromoindate(III), K (In Br4) _cod_database_code 1004072
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pub_title: Magnesium dichloride hexahydrate, MgCl2*6H2O, by neutron diffraction
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compound: Stoko, Brevig, Langesundfjord, Norway
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formula: Br6 Mn2 Mg O12
compound: <missing>
formula_title: Br6 H24 Mg Mn2 O12
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pub_title:
 Structure de l'hexabromure de magnesium et de dimanganese dodecahydrate
 Mg Mn2 Br6 (H2 O)12
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pub_title: Structure of a New Form of Rubidium Dihydrogenphosphate, Rb H2 P O4 _cod_database_code 1007144
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formula: Pb O
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pub_title:
 Refinement of the structure of orthorhombic PbO (massicot) by
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pub_title: Structure of pentarubidium heptahydrogentetrakis(phosphate) _cod_database_code 1007145
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pub_title: Structure of tetrapotassium tetrametaphosphate tetrahydrate _cod_database_code 1007148
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formula: Pd S
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formula: Fe2 Mo3 O8
compound: Kamioka mine, Gifu Prefecture, Japan
pub_title: Structure of kamiokite Note: anisoB's taken from ICSD
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formula: P4 O17 Li4
compound: <missing>
pub_title: Structure of Tetralithium Tetrametaphosphate Pentahydrate _cod_database_code 1007152
formula_title: H10 Li4 O17 P4
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formula: Li4 P4 O17
compound: <missing>
pub_title: Structure of tetralithium tetrametaphosphate pentahydrate. _cod_database_code 1007159
formula_title: H10 Li4 O17 P4
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formula: Cs P O4
compound: <missing>
pub_title: Structure of tetracaesium tetrametaphosphate tetrahydrate. _cod_database_code 1007166
formula_title: Cs4 H8 O16 P4
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formula: U2 (Nb Ti) Cs.75 O11 K.25
compound: <missing>
formula_title: Cs0.75 K0.25 Nb O11 Ti U2
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b: 10.923
c: 13.609
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beta: 90
gamma: 90
cell_volume: 1134.208
crystal_density: 5.284
atoms_sites: ["U1", "Nb1", "Ti1", "Cs1", "O1", "O2", "O3", "O4", "O5", "O6", "K1"]
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pub_title:
 (Cs.75 K.25) (Nb, Ti) U2 O11: un Niobotitanouranate Alcalin de
 Type Sructural Nouveau
 _cod_database_code 1001337

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formula: Ca Cl2 O6 H12
compound: <missing>
pub_title: Calcium and strontium dichloride hexahydrates by neutron diffraction
formula_title: <missing>
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formula: Sr Cl2 O6 H12
compound: <missing>
pub_title: Calcium and strontium dichloride hexahydrates by neutron diffraction
formula_title: SrCl2*6H2O
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formula: Sr P2 O9 H6
compound: <missing>
pub_title: Structure of strontium tetrametaphosphate hexahydrate _cod_database_code 1007150
formula_title: H12 O18 P4 Sr2
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formula: Hg K P3 O9
compound: <missing>
pub_title: Structure of mercury potassium trimetaphosphate _cod_database_code 1007151
formula_title: Hg K O9 P3
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formula: (Na2 Ca2) Si3 O9
compound: synthetic low-temperature form
pub_title: Structure of Na4Ca4[Si6O18]
formula_title: <missing>
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formula: Cu2 Cl O3 H3
compound: Mina La Farola, Chile
pub_title: The structure of atacamite and its relationship to spinel
formula_title: <missing>
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b: 6.865
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beta: 90
gamma: 90
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formula: Ba P3 Na O12 H6
compound: <missing>
pub_title: Structure du trimataphosphate de barium - sodium trihydrate _cod_database_code 1007153
formula_title: Ba H6 Na O12 P3
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b: 9.071
c: 9.906
alpha: 116.46
beta: 95.97
gamma: 74.03
cell_volume: 546.432
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formula: U Nb Cs O6
compound: <missing>
pub_title: Synthese et structure du niobouranate de cesium:CsNbUO6 _cod_database_code 1001338
formula_title: CsNbUO6
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b: 8.700
c: 10.668
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beta: 105.08
gamma: 90
cell_volume: 665.843
crystal_density: 5.585
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 Refinement of the structure of manganese sodium dimetasilicate
 Note: pyroxene
 Note: anisoB's from ICSD

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pub_title: Structure of lead tetrapolyphosphate. _cod_database_code 1007160
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formula: Cu K4 P6 O22 H8
compound: <missing>
pub_title: Structure of tetrapotassium copper cyclo-triphosphate tetrahydrate. _cod_database_code 1007164
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formula: Te P4 K4 O20 H10
compound: <missing>
formula_title: H10 K4 O20 P4 Te
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b: 11.43
c: 17.16
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pub_title:
 Structure of a new adduct between telluric acid and a condensed
 phosphate: K4 P4 O12 * Te (O H)6 * 2 H2 O.
 _cod_database_code 1007167

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formula: U2 Ca B2 O10
compound: <missing>
pub_title: Synthese et structure du borouranate de calcium: Ca B2 U2 O10. _cod_database_code 1001347
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formula: Pb Te
compound: Synthetic
formula_title: <missing>
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b: 6.4384
c: 6.4384
alpha: 90
beta: 90
gamma: 90
cell_volume: 266.891
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 120 K

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formula: Pb Te
compound: Synthetic
formula_title: <missing>
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alpha: 90
beta: 90
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 298 K

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formula: Pb S
compound: Synthetic
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 120 K

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formula: Pb S
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formula_title: <missing>
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 150 K

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formula: Pb S
compound: Synthetic
formula_title: <missing>
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b: 5.9237
c: 5.9237
alpha: 90
beta: 90
gamma: 90
cell_volume: 207.864
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 200 K

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formula: Pb S
compound: Synthetic
formula_title: <missing>
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alpha: 90
beta: 90
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 250 K

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formula: Pb Se
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 120 K

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compound: Synthetic
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pub_title:
 Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS,
 PbSe and PbTe
 Sample: T = 298 K

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formula: Te K3 P6 Na3 O24 H6
compound: <missing>
formula_title: H6 K3 Na3 O24 P6 Te
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b: 10.644
c: 12.348
alpha: 90
beta: 119.76
gamma: 90
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pub_title:
 Crystal structure of a new adduct between telluric acid and alkali
 cyclo-triphosphates: Te (O H)6 * Na3 P3 O9 * K3 P3 O9
 _cod_database_code 1007168

atoms_sites:
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formula: Na4.4 Ca3.8 Si6 O18
compound: synthetic low-temperature form
pub_title: Revised data for combeite, Na2Ca2Si3O9
formula_title: <missing>
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b: 10.464
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gamma: 120
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formula: Na2.64 Ca1.5 Si3 O9
compound: synthetic high-temperature form
pub_title: Revised data for combeite, Na2Ca2Si3O9
formula_title: <missing>
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b: 10.429
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alpha: 90
beta: 90
gamma: 120
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formula: Cu Fe2 P2 O10 H2
compound: silicified barite vein, Reichenbach, Odenwald, Germany
pub_title: Structure of hentschelite, CuFe2(PO4)2(OH)2, a new member of the lazulite group
formula_title: <missing>
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b: 7.786
c: 7.266
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gamma: 90
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formula: Ta2 Cd P6 O21
compound: <missing>
pub_title: Structure of tantalum cadmium diphosphate, Ta2 Cd (P2 O7)3 _cod_database_code 1007163
formula_title: Cd O21 P6 Ta2
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b: 8.365
c: 15.796
alpha: 90
beta: 90
gamma: 90
cell_volume: 1730.156
crystal_density: 3.824
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formula: U B2 O6
compound: <missing>
pub_title: Structure du borate d'uranium U B2 O6 _cod_database_code 1001345
formula_title: B2 O6 U
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b: 4.183
c: 10.453
alpha: 90
beta: 122.18
gamma: 90
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crystal_density: 5.105
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formula: Ni17.439 Fe.561 S16
compound: <missing>
pub_title: Structure of godlevskite, Ni9S8
formula_title: <missing>
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b: 11.2185
c: 9.4300
alpha: 90
beta: 90
gamma: 90
cell_volume: 987.649
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formula: S
compound: Synthetic
formula_title: <missing>
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b: 12.8660
c: 24.4860
alpha: 90
beta: 90
gamma: 90
cell_volume: 3296.735
crystal_density: 2.067
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pub_title:
 Refinement of the structure of orthorhombic sulfur, alpha-S8
 Sample: at T = 298 K
 Note: alpha phase

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formula: S
compound: Synthetic
formula_title: <missing>
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alpha: 90
beta: 90
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pub_title:
 Refinement of the structure of orthorhombic sulfur, alpha-S8
 Sample: at T = 298 K
 Note: alpha phase
 Note: coordinate positions of atoms correspond to high-angle refinements

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formula: U Mg B2 O7
compound: <missing>
pub_title: Synthese et structure du diborouranate de magnesium, Mg B2 U O7. _cod_database_code 1001360
formula_title: B2 Mg O7 U
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b: 7.315
c: 7.911
alpha: 90
beta: 90
gamma: 90
cell_volume: 564.049
crystal_density: 4.663
atoms_sites: ["U1", "Mg1", "B1", "B2", "O1", "O2", "O3", "O4", "O5", "O6"]
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formula: Ca K P3 O11 H4
compound: <missing>
formula_title: Ca4 H16 K4 O44 P12
a: 20.38
b: 12.683
c: 7.830
alpha: 90
beta: 89.31
gamma: 90
cell_volume: 2023.748
crystal_density: 2.311
atoms_occupancy: 0
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pub_title:
 Crystal structures of two new types of cyclo-tetraphosphates:
 tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and
 calcium disodium cyclo-tetraphosphate 5.5-hydrate
 _cod_database_code 1007178

atoms_sites:
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formula: Ca2 P8 Na4 O35
compound: <missing>
formula_title: Ca H11 Na2 O17.5 P4
a: 27.88
b: 7.536
c: 7.378
alpha: 90
beta: 90
gamma: 90
cell_volume: 1550.145
crystal_density: 2.099
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pub_title:
 Crystal structures of two new types of cyclo-tetraphosphates:
 tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and
 calcium disodium cyclo-tetraphosphate 5.5-hydrate
 _cod_database_code 1007179

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formula: Mo2 K P3 O12
compound: <missing>
formula_title: K Mo2 O12 P3
a: 17.6398
b: 9.1761
c: 12.3000
alpha: 90
beta: 90
gamma: 90
cell_volume: 1990.934
crystal_density: 3.442
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u23: 0
pub_title:
 Small atomic displacements in the molybdenophosphates
 AMo2P3O12 (A = K, Rb, Tl)
 _cod_database_code 1001349

atoms_sites:
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