LMucko/crystallography-open-database huggingface dataset:
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C Annealing time = 60 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_9014990
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C
 Annealing time = 60 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            'Al1.463 Fe0.537 Mg1.002 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                   8.1706
_cell_length_b                   8.1706
_cell_length_c                   8.1706
_cell_formula_units_Z            8
_cell_volume                     545.459
_database_code_amcsd             0019343
_exptl_crystal_density_diffrn    3.843
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.463 Mg1.002 Fe.537 O4'
_cod_database_code               9014990
The Crystal Structure of Ammonium Trihydrogen Paraperiodate, (NH4)2 H3 I O6 _cod_database_code 1010098
Helmholz, L.; Journal of the American Chemical Society 59 (1937) 2036–2039; doi:10.1021/ja01289a073

data_9014991
_publ_section_title
;
 The Crystal Structure of Ammonium Trihydrogen Paraperiodate, (NH4)2 H3 I O6
 _cod_database_code 1010098
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2036
_journal_page_last               2039
_journal_paper_doi               10.1021/ja01289a073
_journal_volume                  59
_journal_year                    1937
_chemical_formula_sum            'I N2 O6'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.88
_cell_length_b                   6.88
_cell_length_c                   11.10
_cell_formula_units_Z            3
_cell_volume                     455.020
_database_code_amcsd             0017031
_exptl_crystal_density_diffrn    2.747
_cod_duplicate_entry             1010098
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'N2 I O6'
_cod_database_code               9014991
_amcsd_formula_title             'H11 I N2 O6'
Synthesis, crystal structure, and magnetic properties of Co3(HPO4)2(OH)2 related to the mineral lazulite _cod_database_code 1000101
Pizarro, J.; Villeneuve, G.; Hagenmuller, P.; Le Bail, A.; Journal of Solid State Chemistry 92 (1991) 273–285; doi:10.1016/0022-4596(91)90335-F

data_9014992
_publ_section_title
;
 Synthesis, crystal structure, and magnetic properties of
 Co3(HPO4)2(OH)2 related to the mineral lazulite
 _cod_database_code 1000101
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              273
_journal_page_last               285
_journal_paper_doi               10.1016/0022-4596(91)90335-F
_journal_volume                  92
_journal_year                    1991
_chemical_formula_sum            'Co3 O10 P2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.91
_cell_angle_gamma                90
_cell_length_a                   7.531
_cell_length_b                   7.516
_cell_length_c                   7.700
_cell_formula_units_Z            2
_cell_volume                     369.978
_database_code_amcsd             0013714
_exptl_crystal_density_diffrn    3.579
_cod_duplicate_entry             1000101
_cod_original_formula_sum        'Co3 P2 O10'
_cod_database_code               9014992
_amcsd_formula_title             Co3(HPO4)2(OH)2
Crystal structure of dehydrated chlorartinite by X-ray powder diffraction Note: this is a dehydrated chlorartinite
Sugimoto, K.; Dinnebier, R. E.; Schlecht, T.; Powder Diffraction 22 (2007) 64–67; doi:10.1154/1.2436546

data_9014993
_publ_section_title
;
 Crystal structure of dehydrated chlorartinite by X-ray powder diffraction
 Note: this is a dehydrated chlorartinite
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              64
_journal_page_last               67
_journal_paper_doi               10.1154/1.2436546
_journal_volume                  22
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H5 Cl Mg2 O6'
_chemical_name_mineral           Chlorartinite
_space_group_IT_number           161
_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_formula_units_Z            18
_cell_length_a                   22.6791
_cell_length_b                   22.6791
_cell_length_c                   7.22336
_cell_volume                     3217.522
_database_code_amcsd             0019538
_exptl_crystal_density_diffrn    1.831
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Mg2 C O6 Cl H5'
_cod_database_code               9014993
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 4.2 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9014994
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 4.2 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_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_formula_units_Z            4
_cell_length_a                   5.082
_cell_length_b                   6.733
_cell_length_c                   4.512
_cell_measurement_temperature    4.2
_cell_volume                     154.388
_database_code_amcsd             0019098
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    7.725
_cod_duplicate_entry             2300061
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9014994
Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 150 K
Gatta, G. D.; Angel, R. J.; Carpenter, M. A.; American Mineralogist 95 (2010) 1027–1034; doi:10.2138/am.2010.3478

data_9014995
_publ_section_title
;
 Low-temperature behavior of natural kalsilite with P31c symmetry:
 An in situ single-crystal X-ray diffraction study
 T = 150 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1027
_journal_page_last               1034
_journal_paper_doi               10.2138/am.2010.3478
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'a granulite facies gneiss from the Punalur district in Kerala, India'
_chemical_formula_sum            'Al K0.983 O4 Si'
_chemical_name_mineral           Kalsilite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.1560
_cell_length_b                   5.1560
_cell_length_c                   8.7450
_cell_formula_units_Z            2
_cell_volume                     201.334
_database_code_amcsd             0005055
_exptl_crystal_density_diffrn    2.598
_cod_original_formula_sum        'K.983 Al Si O4'
_cod_database_code               9014995
The Crystal Structure of Cupric Chloride Dihydrate Cu Cl2 (H2 O)2 _cod_database_code 1011014
Harker, D.; Zeitschrift fur Kristallographie 93 (1936) 136–145; doi:

data_9014996
_publ_section_title
;
 The Crystal Structure of Cupric Chloride Dihydrate Cu Cl2 (H2 O)2
 _cod_database_code 1011014
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              136
_journal_page_last               145
_journal_volume                  93
_journal_year                    1936
_chemical_formula_sum            'Cl2 Cu O2'
_chemical_name_mineral           Eriochalcite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2ab 2ab'
_symmetry_space_group_name_H-M   'P b m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.38
_cell_length_b                   8.04
_cell_length_c                   3.72
_cell_formula_units_Z            2
_cell_volume                     220.727
_database_code_amcsd             0017922
_exptl_crystal_density_diffrn    2.504
_cod_duplicate_entry             1011014
_cod_original_formula_sum        'Cu O2 Cl2'
_cod_database_code               9014996
Determination de la structure du chlorure de ruthenium(II) hexaammine. Longueur de la liaison ruthenium(II) - azote. _cod_database_code 1004055
Trehoux, J.; Nowogrocki, G.; Thomas, D.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 274 (1972) 1384–1387; doi:

data_9014997
_publ_section_title
;
 Determination de la structure du chlorure de ruthenium(II) hexaammine.
 Longueur de la liaison ruthenium(II) - azote.
 _cod_database_code 1004055
;
_journal_name_full
'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences'
_journal_page_first              1384
_journal_page_last               1387
_journal_volume                  274
_journal_year                    1972
_chemical_formula_sum            'Cl2 N6 Ru'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.048
_cell_length_b                   10.048
_cell_length_c                   10.048
_cell_formula_units_Z            4
_cell_volume                     1014.469
_database_code_amcsd             0012294
_exptl_crystal_density_diffrn    1.676
_cod_duplicate_entry             1004055
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Ru Cl2 N6'
_cod_database_code               9014997
_amcsd_formula_title             'Cl2 H18 N6 Ru'
Crystal structure determination and Rietveld refinement of rosasite and mcguinnessite
Perchiazzi, N.; Zeitschrift fur Kristallographie Supplement 23 (2006) 505–510; doi:

data_9014998
_publ_section_title
;
 Crystal structure determination and Rietveld refinement of rosasite
 and mcguinnessite
;
_journal_name_full               'Zeitschrift fur Kristallographie Supplement'
_journal_page_first              505
_journal_page_last               510
_journal_volume                  23
_journal_year                    2006
_chemical_compound_source        'Red Mountain, California, USA'
_chemical_formula_sum            'C H2 Cu0.94 Mg1.06 O5'
_chemical_name_mineral           Mcguinnessite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.233
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9181
_cell_length_b                   9.3923
_cell_length_c                   3.1622
_cell_volume                     357.626
_database_code_amcsd             0011133
_exptl_crystal_density_diffrn    3.334
_cod_original_formula_sum        '(Cu.94 Mg1.06) C O5 H2'
_cod_database_code               9014998
The Crystal Structure of Kaolinite _cod_database_code 1011045
Gruner, W.; Zeitschrift fur Kristallographie 83 (1932) 75–88; doi:

data_9014999
_publ_section_title
;
 The Crystal Structure of Kaolinite
 _cod_database_code 1011045
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              75
_journal_page_last               88
_journal_volume                  83
_journal_year                    1932
_chemical_formula_sum            'Al2 O9 Si2'
_chemical_name_mineral           Kaolinite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.2
_cell_angle_gamma                90
_cell_length_a                   5.148
_cell_length_b                   8.92
_cell_length_c                   14.535
_cell_formula_units_Z            4
_cell_volume                     656.901
_database_code_amcsd             0017947
_exptl_crystal_density_diffrn    2.570
_cod_duplicate_entry             1011045
_cod_original_formula_sum        'Al2 Si2 O9'
_cod_database_code               9014999
Residual electron density study of chromium sesquioxide by crystal structure and scattering factor refinement Note: anharmonic/atomic scattering factor refinement
Sawada, H.; Materials Research Bulletin 29 (1994) 239–245; doi:10.1016/0025-5408(94)90019-1

data_9015000
_publ_section_title
;
 Residual electron density study of chromium sesquioxide
 by crystal structure and scattering factor refinement
 Note: anharmonic/atomic scattering factor refinement
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              239
_journal_page_last               245
_journal_paper_doi               10.1016/0025-5408(94)90019-1
_journal_volume                  29
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr2 O3'
_chemical_name_mineral           Eskolaite
_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                   4.9570
_cell_length_b                   4.9570
_cell_length_c                   13.5923
_cell_formula_units_Z            6
_cell_volume                     289.242
_database_code_amcsd             0017805
_exptl_crystal_density_diffrn    5.235
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9015000
Investigations structurales des composes K3-x(InX6-x(H2O)x,nH2O). I. Etude cristallographique (X=Br); comparaison des distances indium-ligand (X=Cl,Br) _cod_database_code 1004096
Lornaux-Rubbens A; Wignacourt, J.; Drache, M.; Wallart, F.; Journal de Chimie Physique et de Physico-Chimie Biologique 88 (1991) 2041–2055; doi:

data_9015001
_publ_section_title
;
 Investigations structurales des composes K3-x(InX6-x(H2O)x,nH2O).
 I. Etude cristallographique (X=Br); comparaison
 des distances indium-ligand (X=Cl,Br)
 _cod_database_code 1004096
;
_journal_name_full
'Journal de Chimie Physique et de Physico-Chimie Biologique'
_journal_page_first              2041
_journal_page_last               2055
_journal_volume                  88
_journal_year                    1991
_chemical_formula_sum            'Br5 In K2 O'
_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                   14.509
_cell_length_b                   10.369
_cell_length_c                   7.590
_cell_formula_units_Z            4
_cell_volume                     1141.869
_database_code_amcsd             0012756
_exptl_crystal_density_diffrn    3.540
_cod_duplicate_entry             1004096
_cod_original_formula_sum        'In Br5 O K2'
_cod_database_code               9015001
_amcsd_formula_title             'Br5 H2 In K2 O'
On the solid solubility and structural properties of PdAs2-xSbx, PtP2-xAsx, PtP2-xSbx, PtP2-xBix, PtAs2-xSbx, PtAs2-xBix, PtSb2-xBix, Pdl-mPtmAs2, Pdl-mPtmSb2, Pdl-mAumSb2, and Ptl-mAumSb2
Furuseth, S.; Selte, K.; Kjekshus, A.; Acta Chemica Scandinavica 21 (1967) 527–536; doi:10.3891/acta.chem.scand.21-0527

data_9015002
_publ_section_title
;
 On the solid solubility and structural properties of PdAs2-xSbx,
 PtP2-xAsx, PtP2-xSbx, PtP2-xBix, PtAs2-xSbx, PtAs2-xBix, PtSb2-xBix,
 Pdl-mPtmAs2, Pdl-mPtmSb2, Pdl-mAumSb2, and Ptl-mAumSb2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              527
_journal_page_last               536
_journal_paper_doi               10.3891/acta.chem.scand.21-0527
_journal_volume                  21
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_sum            'P2 Pt'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6956
_cell_length_b                   5.6956
_cell_length_c                   5.6956
_cell_formula_units_Z            4
_cell_volume                     184.764
_database_code_amcsd             0017683
_exptl_crystal_density_diffrn    9.240
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'Pt P2'
_cod_database_code               9015002
_amcsd_formula_title             PtP2
Bassoite, SrV3O7*4H2O, a new mineral from Molinello mine, Val Graveglia, eastern Liguria, Italy
Bindi, L.; Carbone, C.; Cabella, R.; Lucchetti, G.; Mineralogical Magazine 75 (2011) 2677–2686; doi:10.1180/minmag.2011.075.5.2677

data_9015003
_publ_section_title
;
 Bassoite, SrV3O7*4H2O, a new mineral from Molinello mine, Val Graveglia,
 eastern Liguria, Italy
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2677
_journal_page_last               2686
_journal_paper_doi               10.1180/minmag.2011.075.5.2677
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Molinello mine, Val Graveglia, Liguria, Italy'
_chemical_formula_sum            'H8 O11 Sr V3'
_chemical_name_mineral           Bassoite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.14
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.313
_cell_length_b                   10.495
_cell_length_c                   8.568
_cell_volume                     477.657
_database_code_amcsd             0018516
_exptl_crystal_density_diffrn    2.951
_cod_original_formula_sum        'Sr V3 O11 H8'
_cod_database_code               9015003
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 480 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9015004
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 480 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_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_formula_units_Z            4
_cell_length_a                   5.078
_cell_length_b                   6.766
_cell_length_c                   4.519
_cell_measurement_temperature    480
_cell_volume                     155.263
_database_code_amcsd             0019122
_diffrn_ambient_temperature      480
_exptl_crystal_density_diffrn    7.681
_cod_duplicate_entry             2300085
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9015004
The Crystal Structure of Chalcopyrite Determined by X-Rays _cod_database_code 1010929
Burdick, C.; Ellis, J.; Journal of the American Chemical Society 39 (1917) 2519–2525; doi:

data_9015005
_publ_section_title
;
 The Crystal Structure of Chalcopyrite Determined by X-Rays
 _cod_database_code 1010929
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2519
_journal_page_last               2525
_journal_volume                  39
_journal_year                    1917
_chemical_formula_sum            'Cu0.5 Fe0.5 S'
_chemical_name_mineral           Chalcopyrite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.228
_cell_length_b                   5.228
_cell_length_c                   5.228
_cell_formula_units_Z            4
_cell_volume                     142.892
_database_code_amcsd             0017651
_exptl_crystal_density_diffrn    4.265
_cod_duplicate_entry             1010929
_cod_original_formula_sum        '(Cu.5 Fe.5) S'
_cod_database_code               9015005