LMucko/crystallography-open-database huggingface dataset:
Beraunite: Refinement, comparative crystal chemistry, and selected bond valences
Moore, P. B.; Kampf, A. R.; Zeitschrift fur Kristallographie 201 (1992) 263–281; doi:10.1524/zkri.1992.201.3-4.263

data_9015106
_publ_section_title
;
 Beraunite: Refinement, comparative crystal chemistry, and selected bond valences
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              263
_journal_page_last               281
_journal_paper_doi               10.1524/zkri.1992.201.3-4.263
_journal_volume                  201
_journal_year                    1992
_chemical_compound_source
'Campanian age marls of Mullica Hill, New Jersey, USA'
_chemical_formula_sum            'Fe6 H17 O27 P4'
_chemical_name_mineral           Beraunite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.34
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.953
_cell_length_b                   5.171
_cell_length_c                   19.266
_cell_volume                     2083.886
_database_code_amcsd             0019158
_exptl_crystal_density_diffrn    2.894
_cod_original_formula_sum        'Fe6 O27 H17 P4'
_cod_database_code               9015106
Die Kristallstruktur des Ammoniumfluorids. _cod_database_code 1010274
Zachariasen, W.; Zeitschrift fur Physikalische Chemie 127 (1927) 218–224; doi:

data_9015107
_publ_section_title
;
 Die Kristallstruktur des Ammoniumfluorids.
 _cod_database_code 1010274
;
_journal_name_full               'Zeitschrift fur Physikalische Chemie'
_journal_page_first              218
_journal_page_last               224
_journal_volume                  127
_journal_year                    1927
_chemical_formula_sum            'F N'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.39
_cell_length_b                   4.39
_cell_length_c                   7.02
_cell_formula_units_Z            2
_cell_volume                     117.165
_database_code_amcsd             0017200
_exptl_crystal_density_diffrn    0.936
_cod_duplicate_entry             1010274
_cod_database_code               9015107
_amcsd_formula_title             'F H4 N'
Crystal structure and phase transition of hydrogen chloride Note: this phase is stable above 120 K Note: T = 135 K
Niimura, N.; Shimaoka, K.; Motegi, H.; Hoshino, S.; Journal of the Physical Society of Japan 32 (1972) 1019–1026; doi:10.1143/JPSJ.32.1019

data_9015108
_publ_section_title
;
 Crystal structure and phase transition of hydrogen chloride
 Note: this phase is stable above 120 K
 Note: T = 135 K
;
_journal_name_full               'Journal of the Physical Society of Japan'
_journal_page_first              1019
_journal_page_last               1026
_journal_paper_doi               10.1143/JPSJ.32.1019
_journal_volume                  32
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl H12'
_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                   5.482
_cell_length_b                   5.482
_cell_length_c                   5.482
_cell_formula_units_Z            4
_cell_volume                     164.747
_database_code_amcsd             0018515
_exptl_crystal_density_diffrn    1.917
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'H12 Cl'
_cod_database_code               9015108
_amcsd_formula_title             HCl
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 = 15 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_9015109
_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 = 15 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            'Al1.462 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             0019341
_exptl_crystal_density_diffrn    3.844
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.462 Mg1.001 Fe.538 O4'
_cod_database_code               9015109
An X-ray study of iron-rich iron-silicon alloys
Farquhar, M. C. M.; Lipson, H.; Weill, A. R.; Journal of the Iron and Steel Institute 152 (1945) 457–472; doi:

data_9015110
_publ_section_title
;
 An X-ray study of iron-rich iron-silicon alloys
;
_journal_name_full               'Journal of the Iron and Steel Institute'
_journal_page_first              457
_journal_page_last               472
_journal_volume                  152
_journal_year                    1945
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 Si'
_chemical_name_mineral           Gupeiite
_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                   5.655
_cell_length_b                   5.655
_cell_length_c                   5.655
_cell_formula_units_Z            4
_cell_volume                     180.841
_database_code_amcsd             0019760
_exptl_crystal_density_diffrn    7.185
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9015110
The role of hydrogen in tellurites: crystal structure refinements of juabite, poughite and rodalquilarite
Kampf, A. R.; Mills, S. J.; Journal of Geosciences 56 (2011) 235–247; doi:

data_9015111
_publ_section_title
;
 The role of hydrogen in tellurites: crystal structure refinements of juabite,
 poughite and rodalquilarite
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              235
_journal_page_last               247
_journal_volume                  56
_journal_year                    2011
_chemical_compound_source        'Tambo mine, Coquimbo Regioin, Chile'
_chemical_formula_sum            'Cl Fe2 H3 O12 Te4'
_chemical_name_mineral           Rodalquilarite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.347
_cell_angle_beta                 78.053
_cell_angle_gamma                76.709
_cell_length_a                   5.1129
_cell_length_b                   6.6481
_cell_length_c                   9.0079
_cell_formula_units_Z            1
_cell_volume                     282.200
_database_code_amcsd             0018501
_exptl_crystal_density_diffrn    5.017
_cod_original_formula_sum        'Fe2 Te4 O12 H3 Cl'
_cod_database_code               9015111
The crystal structure of Hexamine-cobalti-iodide (Co (N H3)6) I3 _cod_database_code 1010603
Wyckoff, R.; American Journal of Science 13 (1927) 223–237; doi:

data_9015112
_publ_section_title
;
 The crystal structure of Hexamine-cobalti-iodide (Co (N H3)6) I3
 _cod_database_code 1010603
;
_journal_name_full               'American Journal of Science'
_journal_page_first              223
_journal_page_last               237
_journal_volume                  13
_journal_year                    1927
_chemical_formula_sum            'Co I3 N6'
_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                   10.88
_cell_length_b                   10.88
_cell_length_c                   10.88
_cell_formula_units_Z            4
_cell_volume                     1287.913
_database_code_amcsd             0017486
_exptl_crystal_density_diffrn    2.701
_cod_duplicate_entry             1010603
_cod_original_cell_volume        1287.914
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9015112
_amcsd_formula_title             'Co H18 I3 N6'
Sveinbergeite, Ca(Fe2+6Fe3+)Ti2(Si4O12)2O2(OH)5(H2O)4, a new astrophyllite-group mineral from the Larvik Plutonic Complex, Oslo Region, Norway: description and crystal structure
Khomyakov, A. P.; Cámara F; Sokolova, E.; Abdu, Y.; Hawthorne, F. C.; Mineralogical Magazine 75 (2011) 2687–2702; doi:10.1180/minmag.2011.075.5.2687

data_9015113
_publ_section_title
;
 Sveinbergeite, Ca(Fe2+6Fe3+)Ti2(Si4O12)2O2(OH)5(H2O)4, a new astrophyllite-group mineral
 from the Larvik Plutonic Complex, Oslo Region, Norway: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2687
_journal_page_last               2702
_journal_paper_doi               10.1180/minmag.2011.075.5.2687
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Larvik Plutonic Complex, Oslo Region, Norway'
_chemical_formula_sum
'Al0.08 Ca0.96 F0.16 Fe6.55 H12.38 K0.14 Mg0.14 Mn0.35 Na0.12 Nb0.06 O34.64 Si7.92 Ti1.86 Zr0.04'
_chemical_name_mineral           Sveinbergeite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.140
_cell_angle_beta                 98.224
_cell_angle_gamma                102.442
_cell_formula_units_Z            1
_cell_length_a                   5.329
_cell_length_b                   11.803
_cell_length_c                   11.822
_cell_volume                     699.079
_database_code_amcsd             0018570
_exptl_crystal_density_diffrn    3.154
_cod_original_formula_sum
'Fe6.55 Mn.35 Mg.14 Ti1.86 Nb.06 Zr.04 (Si7.92 Al.08) O34.64 K.14 Ca.96 Na.12 F.16 H12.38'
_cod_database_code               9015113
An X-Ray Examination of Titanium Nitride. II. _cod_database_code 1010200
Brager, A.; Acta Physicochimica 10 (1939) 887–902; doi:

data_9015114
_publ_section_title
;
 An X-Ray Examination of Titanium Nitride. II.
 _cod_database_code 1010200
;
_journal_name_full               'Acta Physicochimica'
_journal_page_first              887
_journal_page_last               902
_journal_volume                  10
_journal_year                    1939
_chemical_formula_sum            'Cl4 N4 Ti'
_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                   7.72
_cell_length_b                   7.72
_cell_length_c                   7.72
_cell_formula_units_Z            2
_cell_volume                     460.100
_database_code_amcsd             0017136
_exptl_crystal_density_diffrn    1.774
_cod_duplicate_entry             1010200
_cod_original_formula_sum        'Ti Cl4 N4'
_cod_database_code               9015114
_amcsd_formula_title             'Cl4 H12 N4 Ti'
Crystal chemistry and low-temperature behavior of datolite: a single-crystal X-ray diffraction study
Rinaldi, R.; Gatta, G. D.; Angel, R. J.; American Mineralogist 95 (2010) 1413–1421; doi:10.2138/am.2010.3536

data_9015115
_publ_section_title
;
 Crystal chemistry and low-temperature behavior of datolite:
 a single-crystal X-ray diffraction study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1413
_journal_page_last               1421
_journal_paper_doi               10.2138/am.2010.3536
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Boccassuolo, Modena, Italy'
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_name_mineral           Datolite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.147
_cell_angle_gamma                90
_cell_length_a                   4.8332
_cell_length_b                   7.6082
_cell_length_c                   9.6342
_cell_formula_units_Z            4
_cell_volume                     354.267
_database_code_amcsd             0017700
_exptl_crystal_density_diffrn    2.999
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9015115
Crystal structure of Hibbing rinkite
Rastsvetaeva, R. K.; Borutskii, B. E.; Shlyukova, Z. V.; Soviet Physics Crystallography 36 (1991) 349–351; doi:

data_9015116
_publ_section_title
;
 Crystal structure of Hibbing rinkite
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              349
_journal_page_last               351
_journal_volume                  36
_journal_year                    1991
_chemical_compound_source        'Khibiny massif, Kola Peninsula, Russia'
_chemical_formula_sum            'Ca3.7 Ce0.9 F3.5 Na2.4 O14.5 Si4 Ti'
_chemical_name_mineral           Rinkite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2xa'
_symmetry_space_group_name_H-M   'P 21 1 1'
_cell_angle_alpha                101.26
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.679
_cell_length_b                   7.412
_cell_length_c                   18.836
_cell_volume                     777.597
_database_code_amcsd             0019464
_exptl_crystal_density_diffrn    3.367
_cod_original_formula_sum        'Si4 Ti Na2.4 Ca3.7 Ce.9 O14.5 F3.5'
_cod_database_code               9015116
Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction
Howard, C. J.; Hill, R. J.; Reichert, B. E.; Acta Crystallographica, Section B 44 (1988) 116–120; doi:10.1107/S0108768187010279

data_9015117
_publ_section_title
;
 Structures of the ZrO2 polymorphs at room temperature
 by high-resolution neutron powder diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              116
_journal_page_last               120
_journal_paper_doi               10.1107/S0108768187010279
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O0.984 Y0.065 Zr0.935'
_symmetry_space_group_name_H-M   'P 42/n m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.6055
_cell_length_b                   3.6055
_cell_length_c                   5.1797
_cell_formula_units_Z            4
_cell_volume                     67.334
_database_code_amcsd             0019230
_exptl_crystal_density_diffrn    10.537
_cod_original_formula_sum        '(Zr.935 Y.065) O.984'
_cod_database_code               9015117
_amcsd_formula_title             Zr0.935Y0.065O1.968
Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals
Demartin, F.; Castellano, C.; Gramaccioli, C. M.; Campostrini, I.; The Canadian Mineralogist 48 (2010) 323–333; doi:10.3749/canmin.48.2.323

data_9015118
_publ_section_title
;
 Aluminum-for-iron substitution, hydrogen bonding,
 and a novel structure-type in coquimbite-like minerals
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              323
_journal_page_last               333
_journal_paper_doi               10.3749/canmin.48.2.323
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'the Dexter No. 7 mine, Calf Mesa, San Rafael Swell, Utah, USA'
_chemical_formula_sum            'Al Fe3 H36 O42 S6'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_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_formula_units_Z            2
_cell_length_a                   10.9170
_cell_length_b                   10.9170
_cell_length_c                   17.0829
_cell_volume                     1763.189
_database_code_amcsd             0006335
_exptl_crystal_density_diffrn    2.063
_cod_original_formula_sum        'Al Fe3 S6 O42 H36'
_cod_database_code               9015118
Structures de deux phosphotellurates. Te(OH)6((NH4)2HPO4)2 and Te(OH)6(Na2HPO4)(H2O)
Durif, A.; Averbuch-Pouchot, M. T.; Guitel, J. C.; Acta Crystallographica, Section B 35 (1979) 1444–1447; doi:10.1107/S056774087900666X

data_9015119
_publ_section_title
;
 Structures de deux phosphotellurates. Te(OH)6((NH4)2HPO4)2
 and Te(OH)6(Na2HPO4)(H2O)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1444
_journal_page_last               1447
_journal_paper_doi               10.1107/S056774087900666X
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'N4 O14 P2 Te'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                118.15
_cell_angle_beta                 105.80
_cell_angle_gamma                84.36
_cell_length_a                   11.51
_cell_length_b                   6.484
_cell_length_c                   6.329
_cell_formula_units_Z            1
_cell_volume                     400.480
_database_code_amcsd             0009672
_exptl_crystal_density_diffrn    1.947
_cod_original_formula_sum        'Te P2 N4 O14'
_cod_database_code               9015119
_amcsd_formula_title             Te(OH)6((NH4)2HPO4)2
Preparation and crystal structure of guanidinium cyclododecaphosphate telluric acid hydrate: (C (N H2)3)12 P12 O36. 12Te (O H)6 . 24H2 O
Averbuch-Pouchot, M. T.; Schülke, U.; Zeitschrift fuer Anorganische und Allgemeine Chemie 622 (1996) 1997–2002; doi:10.1002/zaac.19966221131

data_9015120
_publ_section_title
;
 Preparation and crystal structure of guanidinium cyclododecaphosphate
 telluric acid hydrate: (C (N H2)3)12 P12 O36. 12Te (O H)6 . 24H2 O
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   11
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1997
_journal_page_last               2002
_journal_paper_doi               10.1002/zaac.19966221131
_journal_volume                  622
_journal_year                    1996
_chemical_formula_sum            'C12 H192 N36 O132 P12 Te12'
_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_formula_units_Z            3
_cell_length_a                   15.854(9)
_cell_length_b                   15.854(9)
_cell_length_c                   51.26(2)
_cell_volume                     11158.011
_exptl_crystal_density_diffrn    2.152
_cod_duplicate_entry             1008859
_cod_depositor_comments
;
 Marking attached hydrogen atoms. Marking atoms 'N3' and 'N4' as belonging to
 disorder assembly A, disorder sites '1' and '2' respectively. Marking atoms
 'N7', 'N8' and 'N9' as belonging to disorder assembly B, disorder sites
 '1', '2' and '3' respectively. Correcting the summary chemical formula.

 Antanas Vaitkus,
 2018-01-24
;
_cod_original_cell_volume        11158.010
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Te2 P2 O22 N6 C2 H26'
_cod_database_code               9015120
_amcsd_formula_title             'H192 N36 O132 P12 Te12'
Die Kristallstruktur von Silberphosphat und Silberarsenat (Ag3 XO4). _cod_database_code 1010494
Wyckoff, R.; Zeitschrift fur Kristallographie 62 (1925) 529–539; doi:

data_9015121
_publ_section_title
;
 Die Kristallstruktur von Silberphosphat und Silberarsenat (Ag3 XO4).
 _cod_database_code 1010494
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              529
_journal_page_last               539
_journal_volume                  62
_journal_year                    1925
_chemical_formula_sum            'Ag3 As'
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.124
_cell_length_b                   6.124
_cell_length_c                   6.124
_cell_formula_units_Z            2
_cell_volume                     229.671
_database_code_amcsd             0017410
_exptl_crystal_density_diffrn    5.763
_cod_duplicate_entry             1010494
_cod_database_code               9015121
_amcsd_formula_title             'Ag3 As O4'
The crystal structure of lillianite
Takagi, J.; Takeuchi, Y.; Acta Crystallographica, Section B 28 (1972) 649–651; doi:10.1107/S0567740872002924

data_9015122
_publ_section_title
;
 The crystal structure of lillianite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              649
_journal_page_last               651
_journal_paper_doi               10.1107/S0567740872002924
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        'Tsubakihara mine, Gifu Prefecture, Japan'
_chemical_formula_sum            'Bi2 Pb3 S6'
_chemical_name_mineral           Lillianite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.5350
_cell_length_b                   20.451
_cell_length_c                   4.104
_cell_formula_units_Z            4
_cell_volume                     1136.005
_database_code_amcsd             0018399
_exptl_crystal_density_diffrn    7.203
_cod_original_formula_sum        'Pb3 Bi2 S6'
_cod_database_code               9015122