LMucko/crystallography-open-database huggingface dataset:
Cation ordering over short-range and long-range scales in the MgAl2O4-CuAl2O4 series Sample: CuAl95b
Fregola, R. A.; Bosi, F.; Skogby, H.; Halenius, U.; American Mineralogist 97 (2012) 1821–1827; doi:10.2138/am.2012.4177

data_9015756
_publ_section_title
;
 Cation ordering over short-range and long-range scales
 in the MgAl2O4-CuAl2O4 series
 Sample: CuAl95b
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1821
_journal_page_last               1827
_journal_paper_doi               10.2138/am.2012.4177
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Cu0.78 Mg0.22 O4'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.0841
_cell_length_b                   8.0841
_cell_length_c                   8.0841
_cell_formula_units_Z            8
_cell_volume                     528.318
_database_code_amcsd             0019571
_exptl_crystal_density_diffrn    4.347
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Cu.78 Mg.22 Al2 O4'
_cod_database_code               9015756
_amcsd_formula_title             (Cu.78Mg.22)Al2O4
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6, H2Ta2O6, and HTaWO6*H2 O _cod_database_code 1001211
Groult, D.; Pannetier; Raveau, B.; Journal of Solid State Chemistry 41 (1982) 277–285; doi:10.1016/0022-4596(82)90147-5

data_9015757
_publ_section_title
;
 Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
 H2Ta2O6, and HTaWO6*H2 O
 _cod_database_code 1001211
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              277
_journal_page_last               285
_journal_paper_doi               10.1016/0022-4596(82)90147-5
_journal_volume                  41
_journal_year                    1982
_chemical_formula_sum            'O2.75 Ta0.5 W0.5'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4372
_cell_length_b                   10.4372
_cell_length_c                   10.4372
_cell_formula_units_Z            16
_cell_volume                     1136.978
_database_code_amcsd             0013466
_exptl_crystal_density_diffrn    5.290
_cod_duplicate_entry             1001211
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ta.5 W.5) O2.75'
_cod_database_code               9015757
_amcsd_formula_title             TaWO5.5
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L27, disordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9015758
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L27, disordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.272 B3 Ca0.614 F0.633 Fe0.156 H3.366 Li1.482 Mg0.018 Mn0.057 Na0.311 O30.366 Pb0.006 Si6 Ti0.018'
_chemical_name_mineral           Fluor-liddicoatite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.8333
_cell_length_b                   15.8333
_cell_length_c                   7.1025
_cell_formula_units_Z            3
_cell_volume                     1542.001
_database_code_amcsd             0018449
_exptl_crystal_density_diffrn    3.085
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.614 Na.311 Pb.006 Ti.018 Al7.272 Fe.156 Mg.018 Mn.057 Li1.482 Si6 B3 F.633 O30.366 H3.366'
_cod_database_code               9015758
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 650 C Annealing time = 93 min
Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A.; European Journal of Mineralogy 24 (2012) 633–643; doi:10.1127/0935-1221/2012/0024-2223

data_9015759
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F39, disordered at 1000 C for 24 h, then ordered at 650 C
 Annealing time = 93 min
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              633
_journal_page_last               643
_journal_paper_doi               10.1127/0935-1221/2012/0024-2223
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Al1.61 Fe0.39 Mg O4'
_chemical_name_mineral           Spinel
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.1460
_cell_length_b                   8.1460
_cell_length_c                   8.1460
_cell_formula_units_Z            8
_cell_volume                     540.547
_database_code_amcsd             0019289
_exptl_crystal_density_diffrn    3.773
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.61 Mg Fe.39) O4'
_cod_database_code               9015759
Etude comparative des structures Mx W O3 de type bronze hexagonal. II. Evolution structurale dans la serie des bronzes Inx W O3 (x equals a number between 0.12 and 0.33)
Labbe, P. H.; Goreaud, M.; Raveau, B.; Monier, J. C.; Acta Crystallographica, Section B 35 (1979) 1557–1564; doi:10.1107/S0567740879007123

data_9015760
_publ_section_title
;
 Etude comparative des structures Mx W O3 de type bronze hexagonal.
 II. Evolution structurale dans la serie des bronzes Inx W O3
 (x equals a number between 0.12 and 0.33)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1557
_journal_page_last               1564
_journal_paper_doi               10.1107/S0567740879007123
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'In0.44 O9 W3'
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3824
_cell_length_b                   7.3824
_cell_length_c                   7.5082
_cell_formula_units_Z            2
_cell_volume                     354.374
_database_code_amcsd             0009676
_exptl_crystal_density_diffrn    6.992
_cod_duplicate_entry             1001040
_cod_original_formula_sum        'W3 O9 In.44'
_cod_database_code               9015760
_amcsd_formula_title             'In0.15 O3 W'
Temperature dependence of the structural parameters in the transformation of aragonite to calcite, as determined from in situ synchrotron powder X-ray-diffraction data Note: T = 620 C Note: P = 101 kPa
Antao, S. M.; Hassan, I.; The Canadian Mineralogist 48 (2010) 1225–1236; doi:10.3749/canmin.48.5.1225

data_9015761
_publ_section_title
;
 Temperature dependence of the structural parameters
 in the transformation of aragonite to calcite,
 as determined from in situ synchrotron powder X-ray-diffraction data
 Note: T = 620 C
 Note: P = 101 kPa
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1225
_journal_page_last               1236
_journal_paper_doi               10.3749/canmin.48.5.1225
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Cuenca, Spain'
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9764
_cell_length_b                   4.9764
_cell_length_c                   17.3886
_cell_formula_units_Z            6
_cell_volume                     372.929
_database_code_amcsd             0017865
_exptl_crystal_density_diffrn    2.674
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9015761
Crystal structure of muirite Ba9(Ca,Ba)(Ca,Ti)4(OH)8[Si8O24](Cl,OH)8
Malinovskii, Y. A.; Pobedimskaya, E. A.; Belov, N. V.; Soviet Physics Doklady 20 (1975) 163–164; doi:

data_9015762
_publ_section_title
;
 Crystal structure of muirite Ba9(Ca,Ba)(Ca,Ti)4(OH)8[Si8O24](Cl,OH)8
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              163
_journal_page_last               164
_journal_volume                  20
_journal_year                    1975
_chemical_compound_source        'Big Creek, Fresno County, California, USA'
_chemical_formula_sum            'Ba9.5 Ca3.5 Cl4 H12 O36 Si8 Ti'
_chemical_name_mineral           Muirite
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.000
_cell_length_b                   14.000
_cell_length_c                   5.625
_cell_volume                     1102.500
_database_code_amcsd             0018352
_exptl_crystal_density_diffrn    3.686
_cod_original_formula_sum        'Ba9.5 Ca3.5 Ti Si8 O36 Cl4 H12'
_cod_database_code               9015762
Zaccariniite, RhNiAs, a new platinum-group mineral from Loma Peguera, Dominican Republic
Vymazalova, A.; Laufek, F.; Drabek, M.; Stanley, C. J.; Baker, R. J.; Bermejo, R.; Garuti, G.; Thalhammer, O.; Proenza, J. A.; Longo, F.; The Canadian Mineralogist 50 (2012) 1321–1329; doi:10.3749/canmin.50.5.1321

data_9015763
_publ_section_title
;
 Zaccariniite, RhNiAs, a new platinum-group mineral from Loma Peguera, Dominican Republic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1321
_journal_page_last               1329
_journal_paper_doi               10.3749/canmin.50.5.1321
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Ni Rh'
_chemical_name_mineral           Zaccariniite
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.5498
_cell_length_b                   3.5498
_cell_length_c                   6.1573
_cell_formula_units_Z            2
_cell_volume                     77.589
_database_code_amcsd             0019702
_exptl_crystal_density_diffrn    10.124
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ni Rh As'
_cod_database_code               9015763
In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study Note: T = 175 C
Danisi, R. M.; Armbruster, T.; Lazic, B.; American Mineralogist 97 (2012) 1874–1880; doi:10.2138/am.2012.4228

data_9015764
_publ_section_title
;
 In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study
 Note: T = 175 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1874
_journal_page_last               1880
_journal_paper_doi               10.2138/am.2012.4228
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Wagholi quarry, Poona district, India'
_chemical_formula_sum            'Ca O13.014 Si4 V'
_chemical_name_mineral           Cavansite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.4746
_cell_length_b                   13.2620
_cell_length_c                   9.6050
_cell_formula_units_Z            4
_cell_volume                     1206.889
_database_code_amcsd             0019720
_exptl_crystal_density_diffrn    2.265
_cod_original_formula_sum        'V Ca Si4 O13.014'
_cod_database_code               9015764
Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3 Note: P = 18.7 GPa
Santamaria-Perez D; Nuss, J.; Haines, J.; Jansen, M.; Vegas, A.; Solid State Sciences 6 (2004) 673–678; doi:10.1016/j.solidstatesciences.2004.03.027

data_9015765
_publ_section_title
;
 Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3
 Note: P = 18.7 GPa
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              673
_journal_page_last               678
_journal_paper_doi               10.1016/j.solidstatesciences.2004.03.027
_journal_volume                  6
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe5 Si3'
_chemical_name_mineral           Xifengite
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.6193
_cell_length_b                   6.6193
_cell_length_c                   4.621
_cell_formula_units_Z            2
_cell_volume                     175.344
_database_code_amcsd             0019679
_exptl_crystal_density_diffrn    6.885
_cod_database_code               9015765
Structural and magnetic phase transitions in the ternary iron arsenides SrFe2As2 and EuFe2As2 Note: T = 297 K
Tegel, M.; Rotter, M.; Weiss, V.; Schappacher, F. M.; Pottgen, R.; Johrendt, D.; Journal of Physics: Condensed Matter 20 (2008) 452201_1–452201_5; doi:

data_9015766
_publ_section_title
;
 Structural and magnetic phase transitions in the ternary iron arsenides SrFe2As2 and EuFe2As2
 Note: T = 297 K
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              452201_1
_journal_page_last               452201_5
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Eu Fe2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.9062
_cell_length_b                   3.9062
_cell_length_c                   12.1247
_cell_formula_units_Z            2
_cell_volume                     185.004
_database_code_amcsd             0018358
_exptl_crystal_density_diffrn    7.423
_cod_original_cell_volume        185.003
_cod_original_formula_sum        'Eu Fe2 As2'
_cod_database_code               9015766
_amcsd_formula_title             EuFe2As2
The structure of FeCl2 at high pressures Note: P = 5.97 kbar
Vettier, C.; Yelon, W. B.; Journal of Physics and Chemistry of Solids 36 (1975) 401–405; doi:10.1016/0022-3697(75)90065-7

data_9015767
_publ_section_title
;
 The structure of FeCl2 at high pressures
 Note: P = 5.97 kbar
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              401
_journal_page_last               405
_journal_paper_doi               10.1016/0022-3697(75)90065-7
_journal_volume                  36
_journal_year                    1975
_chemical_formula_sum            'Cl2 Fe'
_chemical_name_mineral           Lawrencite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.585
_cell_length_b                   3.585
_cell_length_c                   5.735
_cell_formula_units_Z            1
_cell_volume                     63.833
_database_code_amcsd             0018601
_exptl_crystal_density_diffrn    3.297
_cod_original_formula_sum        'Fe Cl2'
_cod_database_code               9015767
Ammineite, CuCl2(NH3)2, a new species containing an ammine complex: Mineral data and crystal structure Note: T = 100 K
Bojar, H. P.; Walter, F.; Baumgartner, J.; Farber, G.; The Canadian Mineralogist 48 (2010) 1359–1371; doi:10.3749/canmin.48.5.1359

data_9015768
_publ_section_title
;
 Ammineite, CuCl2(NH3)2, a new species containing an ammine complex:
 Mineral data and crystal structure
 Note: T = 100 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1359
_journal_page_last               1371
_journal_paper_doi               10.3749/canmin.48.5.1359
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Calleta Pabellon de Pica, Tarapaca region, Chile'
_chemical_formula_sum            'Cl2 Cu H6 N2'
_chemical_name_mineral           Ammineite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.688
_cell_length_b                   10.645
_cell_length_c                   5.736
_cell_volume                     469.427
_database_code_amcsd             0018300
_exptl_crystal_density_diffrn    2.384
_cod_original_formula_sum        'Cu Cl2 N2 H6'
_cod_database_code               9015768
Structure d'un phosphate tellurate de sodium: Te(OH)6Na2HPO4NaH2PO4
Averbuch-Pouchot, M. T.; Acta Crystallographica, Section B 36 (1980) 2405–2406; doi:10.1107/S0567740880008850

data_9015769
_publ_section_title
;
 Structure d'un phosphate tellurate de sodium: Te(OH)6Na2HPO4NaH2PO4
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2405
_journal_page_last               2406
_journal_paper_doi               10.1107/S0567740880008850
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Na3 O14 P2 Te'
_space_group_IT_number           182
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.883
_cell_length_b                   7.883
_cell_length_c                   10.863
_cell_formula_units_Z            2
_cell_volume                     584.606
_database_code_amcsd             0016702
_exptl_crystal_density_diffrn    2.741
_cod_duplicate_entry             1008833
_cod_original_formula_sum        'Na3 Te P2 O14'
_cod_database_code               9015769
_amcsd_formula_title             'H9 Na3 O14 P2 Te'
A single-crystal neutron and X-ray diffraction study of elbaite Note: neutron data
Diego Gatta, G.; Danisi, R. M.; Adamo, I.; Meven, M.; Diella, V.; Physics and Chemistry of Minerals 39 (2012) 577–588; doi:10.1007/s00269-012-0513-0

data_9015770
_publ_section_title
;
 A single-crystal neutron and X-ray diffraction study of elbaite
 Note: neutron data
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              577
_journal_page_last               588
_journal_paper_doi               10.1007/s00269-012-0513-0
_journal_volume                  39
_journal_year                    2012
_chemical_compound_source
'pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil'
_chemical_formula_sum
'Al7.23 B3 Ca0.06 F0.54 Fe0.42 H3.46 Li1.02 Mg0.06 Mn0.18 Na0.73 O30.46 Si6'
_chemical_name_mineral           Elbaite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.8560
_cell_length_b                   15.8560
_cell_length_c                   7.1079
_cell_volume                     1547.602
_database_code_amcsd             0019364
_exptl_crystal_density_diffrn    3.084
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.73 Ca.06 Al7.23 Li1.02 Fe.42 Mn.18 Mg.06 B3 Si6 H3.46 F.54 O30.46'
_cod_database_code               9015770
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from single-crystal X-ray diffraction Note: P = 2.61 GPa
Zhao, J.; Ross, N. L.; Angel, R. J.; Physics and Chemistry of Minerals 31 (2004) 299–305; doi:10.1007/s00269-004-0391-1

data_9015771
_publ_section_title
;
 Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from
 single-crystal X-ray diffraction
 Note: P = 2.61 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              299
_journal_page_last               305
_journal_paper_doi               10.1007/s00269-004-0391-1
_journal_volume                  31
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O3 Sn'
_chemical_name_mineral           Megawite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4824
_cell_length_b                   5.6384
_cell_length_c                   7.8387
_cell_formula_units_Z            4
_cell_volume                     242.310
_database_code_amcsd             0018608
_exptl_crystal_density_diffrn    5.668
_cod_original_formula_sum        'Ca Sn O3'
_cod_database_code               9015771