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 550 C Annealing time = 0 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_9016336
_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 550 C
 Annealing time = 0 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            'Al1.459 Fe0.538 Mg1.001 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             0019310
_exptl_crystal_density_diffrn    3.842
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.459 Mg1.001 Fe.538 O4'
_cod_database_code               9016336
The crystal structure of the ammonium halides above and below the transition temperature _cod_database_code 1011300
Bartlett, G.; Langmuir, I.; Journal of the American Chemical Society 43 (1921) 84–91; doi:10.1021/ja01434a010

data_9016337
_publ_section_title
;
 The crystal structure of the ammonium halides above and below the
 transition temperature
 _cod_database_code 1011300
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              84
_journal_page_last               91
_journal_paper_doi               10.1021/ja01434a010
_journal_volume                  43
_journal_year                    1921
_chemical_formula_sum            'Br H4 N'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.988
_cell_length_b                   3.988
_cell_length_c                   3.988
_cell_volume                     63.426
_database_code_amcsd             0018147
_exptl_crystal_density_diffrn    2.459
_cod_duplicate_entry             1011300
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_original_formula_sum        'N Br'
_cod_database_code               9016337
_amcsd_formula_title             'Br H4 N'
Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 265 K
Ye, Y.; Smyth, J. R.; Boni, P.; American Mineralogist 97 (2012) 707–712; doi:10.2138/am.2012.3923

data_9016338
_publ_section_title
;
 Crystal structure and thermal expansion of aragonite-group carbonates
 by single-crystal X-ray diffraction
 Note: T = 265 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.2138/am.2012.3923
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'natural, unknown locality'
_chemical_formula_sum            'C Ca0.997 O3 Sr0.003'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9579
_cell_length_b                   7.9595
_cell_length_c                   5.7328
_cell_formula_units_Z            4
_cell_volume                     226.230
_database_code_amcsd             0018850
_exptl_crystal_density_diffrn    2.943
_cod_original_formula_sum        '(Ca.997 Sr.003) C O3'
_cod_database_code               9016338
Sur de nouvelles phases non stoechiometriques de type Perovskite Gdx(Ta3x W1-3x) O3 _cod_database_code 1001055
Desgardin, G.; Raveau, B.; Journal of Inorganic and Nuclear Chemistry 34 (1972) 509–516; doi:10.1016/0022-1902(72)80429-9

data_9016339
_publ_section_title
;
 Sur de nouvelles phases non stoechiometriques de type Perovskite
 Gdx(Ta3x W1-3x) O3
 _cod_database_code 1001055
;
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              509
_journal_page_last               516
_journal_paper_doi               10.1016/0022-1902(72)80429-9
_journal_volume                  34
_journal_year                    1972
_chemical_formula_sum            'Gd0.58 O4 Ta1.74 W0.26'
_space_group_IT_number           47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.869
_cell_length_b                   7.737
_cell_length_c                   3.858
_cell_formula_units_Z            1
_cell_volume                     115.487
_database_code_amcsd             0013028
_exptl_crystal_density_diffrn    7.446
_cod_duplicate_entry             1001055
_cod_original_formula_sum        'Gd.58 (Ta1.74 W.26) O4'
_cod_database_code               9016339
_amcsd_formula_title             'Gd0.29 O3 Ta0.87 W0.13'
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6, H2Ta2O6, and HTaWO6*H2 O _cod_database_code 1001212
Groult, D.; Pannetier; Raveau, B.; Journal of Solid State Chemistry 41 (1982) 277–285; doi:10.1016/0022-4596(82)90147-5

data_9016340
_publ_section_title
;
 Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
 H2Ta2O6, and HTaWO6*H2 O
 _cod_database_code 1001212
;
_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            'H0.5 O3 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                   10.4438
_cell_length_b                   10.4438
_cell_length_c                   10.4438
_cell_formula_units_Z            16
_cell_volume                     1139.136
_database_code_amcsd             0013467
_exptl_crystal_density_diffrn    5.385
_cod_duplicate_entry             1001212
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ta.5 W.5) O3 H.5'
_cod_database_code               9016340
_amcsd_formula_title             HTaWO6
Ondrusite, CaCu4(AsO4)2(AsO3OH)2*10H2O, a new mineral species from the Jachymov ore district, Czech Republic: Description and crystal-structure determination
Sejkora, J.; Plasil, J.; Veselovsky, F.; Cisarova, I.; Hlousek, J.; The Canadian Mineralogist 49 (2011) 885–897; doi:10.3749/canmin.49.3.885

data_9016341
_publ_section_title
;
 Ondrusite, CaCu4(AsO4)2(AsO3OH)2*10H2O, a new mineral species from the
 Jachymov ore district, Czech Republic: Description and crystal-structure determination
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              885
_journal_page_last               897
_journal_paper_doi               10.3749/canmin.49.3.885
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Jachymov (St. Joachimsthal) ore district, Czech Republic'
_chemical_formula_sum            'As4 Ca Cu4 H22 O26'
_chemical_name_mineral           Ondrusite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.78
_cell_angle_beta                 81.22
_cell_angle_gamma                85.05
_cell_formula_units_Z            1
_cell_length_a                   6.439
_cell_length_b                   7.999
_cell_length_c                   10.849
_cell_volume                     549.139
_database_code_amcsd             0018389
_exptl_crystal_density_diffrn    3.121
_cod_original_cell_volume        549.140
_cod_original_formula_sum        'Ca Cu4 As4 O26 H22'
_cod_database_code               9016341
Texture and structural refinement using neutron diffraction data from molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy Note: Aged
Sitepu, H.; Powder Diffraction 24 (2009) 315–326; doi:10.1154/1.3257906

data_9016342
_publ_section_title
;
 Texture and structural refinement using neutron diffraction data from
 molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
 Note: Aged
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              315
_journal_page_last               326
_journal_paper_doi               10.1154/1.3257906
_journal_volume                  24
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni Ti'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                96.929
_cell_length_a                   2.8894
_cell_length_b                   4.1334
_cell_length_c                   4.6321
_cell_formula_units_Z            2
_cell_volume                     54.917
_database_code_amcsd             0018901
_exptl_crystal_density_diffrn    6.445
_cod_original_formula_sum        'Ti Ni'
_cod_database_code               9016342
_amcsd_formula_title             TiNi
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 = 30 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_9016343
_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 = 30 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            'Al1.468 Fe0.53 Mg1.004 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                   8.1709
_cell_length_b                   8.1709
_cell_length_c                   8.1709
_cell_formula_units_Z            8
_cell_volume                     545.519
_database_code_amcsd             0019342
_exptl_crystal_density_diffrn    3.838
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.468 Mg1.004 Fe.53 O4'
_cod_database_code               9016343
Red micas from basal ignimbrites of Mt. Vulture (Italy): interlayer content appraisal by a multi-methodic approach Note: Sample LC7_R5
Scordari, F.; Schingaro, E.; Ventruti, G.; Lacalamita, M.; Ottolini, L.; Physics and Chemistry of Minerals 35 (2008) 163–174; doi:10.1007/s00269-007-0208-0

data_9016344
_publ_section_title
;
 Red micas from basal ignimbrites of Mt. Vulture (Italy): interlayer content
 appraisal by a multi-methodic approach
 Note: Sample LC7_R5
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              163
_journal_page_last               174
_journal_paper_doi               10.1007/s00269-007-0208-0
_journal_volume                  35
_journal_year                    2008
_chemical_compound_source        'Mt. Vulture, Italy'
_chemical_formula_sum            'Fe1.1 H0.24 K Mg1.9 O12 Si4'
_chemical_name_mineral           Phlogopite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.027
_cell_angle_gamma                90
_cell_length_a                   5.3269
_cell_length_b                   9.2220
_cell_length_c                   10.1290
_cell_formula_units_Z            2
_cell_volume                     489.984
_database_code_amcsd             0018312
_exptl_crystal_density_diffrn    3.059
_cod_original_formula_sum        'K (Mg1.9 Fe1.1) Si4 O12 H.24'
_cod_database_code               9016344
Dissymmetrization in tourmaline: the atomic arrangement of sectorally zoned triclinic Ni-bearing dravite
Hughes, J. M.; Rakovan, J.; Ertl, A.; Rossman, G. R.; Baksheev, I.; Bernhardt, H.-J.; The Canadian Mineralogist 49 (2011) 29–40; doi:10.3749/canmin.49.1.29

data_9016345
_publ_section_title
;
 Dissymmetrization in tourmaline: the atomic arrangement of sectorally zoned
 triclinic Ni-bearing dravite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              29
_journal_page_last               40
_journal_paper_doi               10.3749/canmin.49.1.29
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Berezovskoe gold deposit, Middle Urals, Russia'
_chemical_formula_sum
'Al5.68 B3 Cr0.315 Fe0.635 H3 Mg2.001 Na0.96 Ni0.158 O31 Si6 Ti0.039 V0.031'
_chemical_name_mineral           Dravite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.063
_cell_angle_beta                 89.793
_cell_angle_gamma                119.742
_cell_formula_units_Z            3
_cell_length_a                   15.903
_cell_length_b                   15.9118
_cell_length_c                   7.2304
_cell_volume                     1588.589
_database_code_amcsd             0018457
_exptl_crystal_density_diffrn    3.100
_cod_original_formula_sum
'Na.96 Si6 Al5.68 Mg2.001 Fe.635 Cr.315 Ni.158 V.031 Ti.039 B3 O31 H3'
_cod_database_code               9016345
Refinement of the alum structures. III. X-ray study of the a alums, K, Rb and NH4Al(SO4)2*12H2O
Larson, A. C.; Cromer, D. T.; Acta Crystallographica 22 (1967) 793–800; doi:10.1107/S0365110X67001586

data_9016346
_publ_section_title
;
 Refinement of the alum structures. III. X-ray study of the a alums,
 K, Rb and NH4Al(SO4)2*12H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              793
_journal_page_last               800
_journal_paper_doi               10.1107/S0365110X67001586
_journal_volume                  22
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H24 N O20 S2'
_chemical_name_mineral           Tschermigite
_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_formula_units_Z            4
_cell_length_a                   12.240
_cell_length_b                   12.240
_cell_length_c                   12.240
_cell_volume                     1833.767
_database_code_amcsd             0019048
_exptl_crystal_density_diffrn    1.627
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'N Al S2 O20 H24'
_cod_database_code               9016346
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in the high-pressure behavior of berthierite Note: P = 4.89 GPa the Baia Mare metallogenic area, Romania
Periotto, B.; Balic-Zunic T; Nestola, F.; The Canadian Mineralogist 50 (2012) 201–218; doi:10.3749/canmin.50.2.201

data_9016347
_publ_section_title
;
 The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
 the high-pressure behavior of berthierite
 Note: P = 4.89 GPa
 the Baia Mare metallogenic area, Romania
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              201
_journal_page_last               218
_journal_paper_doi               10.3749/canmin.50.2.201
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        'hydro-thermal vein-type deposit of Herja in'
_chemical_formula_sum            'Fe S4 Sb2'
_chemical_name_mineral           Berthierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.0340
_cell_length_b                   13.5152
_cell_length_c                   3.7136
_cell_formula_units_Z            4
_cell_volume                     553.797
_database_code_amcsd             0019209
_exptl_crystal_density_diffrn    5.129
_cod_original_formula_sum        'Fe Sb2 S4'
_cod_database_code               9016347
Roentgenographische Untersuchung des tetragonal kristallisierenden Quecksilberzyanids. _cod_database_code 1010499
Hassel, O.; Zeitschrift fur Kristallographie 64 (1926) 218–223; doi:

data_9016348
_publ_section_title
;
 Roentgenographische Untersuchung des tetragonal kristallisierenden
 Quecksilberzyanids.
 _cod_database_code 1010499
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              218
_journal_page_last               223
_journal_volume                  64
_journal_year                    1926
_chemical_formula_sum            Hg
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.67
_cell_length_b                   9.67
_cell_length_c                   8.92
_cell_formula_units_Z            16
_cell_volume                     834.099
_database_code_amcsd             0017415
_exptl_crystal_density_diffrn    6.389
_cod_duplicate_entry             1010499
_cod_database_code               9016348
_amcsd_formula_title             'Hg N2'
Mathematical Modeling of the structures and bulk moduli of TX2 quartz and cristobalite structure types, T = C, Si, Ge and X = O, S
Gibbs, G. V.; Boisen, M. B.; Downs, R. T.; Lasaga, A. C.; Materials Research Society Symposia Proceedings 121 (1988) 155–165; doi:10.1557/PROC-121-155

data_9016349
_publ_section_title
;
 Mathematical Modeling of the structures and bulk moduli of TX2 quartz
 and cristobalite structure types, T = C, Si, Ge and X = O, S
;
_journal_name_full
'Materials Research Society Symposia Proceedings'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1557/PROC-121-155
_journal_volume                  121
_journal_year                    1988
_chemical_compound_source        'theoretical, cristobalite structure'
_chemical_formula_sum            'S2 Si'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.888
_cell_length_b                   5.888
_cell_length_c                   6.806
_cell_formula_units_Z            4
_cell_volume                     235.954
_database_code_amcsd             0018758
_exptl_crystal_density_diffrn    2.596
_cod_original_formula_sum        'Si S2'
_cod_struct_determination_method theoretical
_cod_database_code               9016349
_amcsd_formula_title             SiS2
Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals
Armstrong, J. A.; Friis, H.; Lieb, A.; Finch, A. A.; Weller, M. T.; American Mineralogist 95 (2010) 519–526; doi:10.2138/am.2010.3276

data_9016350
_publ_section_title
;
 Combined single-crystal X-ray and neutron powder diffraction structure analysis
 exemplified through full structure determinations of
 framework and layer beryllate minerals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              519
_journal_page_last               526
_journal_paper_doi               10.2138/am.2010.3276
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Kvanefjeld, Ilimaussaq alkaline complex, South Greenland'
_chemical_formula_sum            'Be H7.532 Na2 O13.766 Si4'
_chemical_name_mineral           Nabesite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7128
_cell_length_b                   10.1352
_cell_length_c                   11.8919
_cell_volume                     1170.653
_database_code_amcsd             0005041
_exptl_crystal_density_diffrn    2.242
_cod_original_cell_volume        1170.652
_cod_original_formula_sum        'Na2 Be Si4 O13.766 H7.532'
_cod_database_code               9016350
Balipholite BaMg2LiAl3[Si2O6]2(OH,F)8 and its crystal structure
X-ray Laboratory, Wuhan Geologic College; Geology Laboratory, Hunan Geology Bureau; Geology Team 654, Hunan Geology Bureau; Scientia Geologica Sinica 12 (1977) 65–82; doi:

data_9016351
_publ_section_title
;
 Balipholite BaMg2LiAl3[Si2O6]2(OH,F)8 and its crystal structure
;
_journal_name_full               'Scientia Geologica Sinica'
_journal_page_first              65
_journal_page_last               82
_journal_volume                  12
_journal_issue                   1
_journal_year                    1977
_chemical_formula_sum            'Al3 Ba F3.36 H4.64 Li Mg2 O16.64 Si4'
_chemical_name_mineral           Balipholite
_space_group_IT_number           68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.60
_cell_length_b                   20.24
_cell_length_c                   5.16
_cell_volume                     1420.362
_database_code_amcsd             0019222
_exptl_crystal_density_diffrn    3.371
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum        'Ba Mg2 Li Al3 Si4 O16.64 (F3.36 H4.64)'
_cod_database_code               9016351