LMucko/crystallography-open-database huggingface dataset:
Hydrogen-bond studies. LXXXIV. An X-ray diffraction study of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K Note: T = 219 K
Thomas, J. O.; Tellgren, R.; Olovsson, I.; Acta Crystallographica, Section B 30 (1974) 1155–1166; doi:10.1107/S0567740874004481

data_9016304
_publ_section_title
;
 Hydrogen-bond studies. LXXXIV. An X-ray diffraction study
 of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K
 Note: T = 219 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1155
_journal_page_last               1166
_journal_paper_doi               10.1107/S0567740874004481
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H K O3'
_chemical_name_mineral           Kalicinite
_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                 104.356
_cell_angle_gamma                90
_cell_length_a                   15.1538
_cell_length_b                   5.6186
_cell_length_c                   3.6868
_cell_formula_units_Z            4
_cell_volume                     304.104
_database_code_amcsd             0018503
_exptl_crystal_density_diffrn    2.187
_cod_original_formula_sum        'K H C O3'
_cod_database_code               9016304
Preparation and crystal structure of bismuth trisodium trimetaphosphate nonahydrate: Bi Na3 (P3 O9)2 . 9 H2 O
Bagieu-Beucher M; Durif, A.; Zeitschrift fur Kristallographie 178 (1987) 239–247; doi:

data_9016305
_publ_section_title
;
 Preparation and crystal structure of bismuth trisodium trimetaphosphate
 nonahydrate: Bi Na3 (P3 O9)2 . 9 H2 O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              239
_journal_page_last               247
_journal_volume                  178
_journal_year                    1987
_chemical_formula_sum            'Bi Na3 O27 P6'
_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                   30.844990000
_cell_length_b                   30.844990000
_cell_length_c                   13.085
_cell_formula_units_Z            18
_cell_volume                     10781.362
_database_code_amcsd             0015945
_exptl_crystal_density_diffrn    2.483
_cod_duplicate_entry             1007264
_cod_original_cell_volume        10781.361
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Bi Na3 P6 O27'
_cod_database_code               9016305
_amcsd_formula_title             'Bi H18 Na3 O27 P6'
Position of cations and water molecules in hydrated chabazite. Natural and Na-, Ca-, Sr- and K-exchanged chabazites Note: Sr-exchanged
Alberti, A.; Galli, E.; Vezzalini, G.; Passaglia, E.; Zanazzi, P. F.; Zeolites 2 (1982) 303–309; doi:10.1016/S0144-2449(82)80075-4

data_9016306
_publ_section_title
;
 Position of cations and water molecules in hydrated chabazite.
 Natural and Na-, Ca-, Sr- and K-exchanged chabazites
 Note: Sr-exchanged
;
_journal_name_full               Zeolites
_journal_page_first              303
_journal_page_last               309
_journal_paper_doi               10.1016/S0144-2449(82)80075-4
_journal_volume                  2
_journal_year                    1982
_chemical_compound_source        'Keller, Nidda, Germany'
_chemical_formula_sum            'Al3.6 H20.8 O34.4 Si8.4 Sr2.03'
_chemical_name_mineral           Chabazite-Sr
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                93.87
_cell_angle_beta                 93.87
_cell_angle_gamma                93.87
_cell_length_a                   9.416
_cell_length_b                   9.416
_cell_length_c                   9.416
_cell_formula_units_Z            1
_cell_volume                     828.850
_database_code_amcsd             0017690
_exptl_crystal_density_diffrn    2.168
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Sr2.03 (Al3.6 Si8.4) O34.4 H20.8'
_cod_database_code               9016306
Bi26Mo10Od solid solution type in the Bi2O3 - MoO3 - V2O5 ternary diagram _cod_database_code 1004131
Vannier, R.; Mairesse, G.; Abraham, F.; Nowogorocki, G.; Journal of Solid State Chemistry 122 (1996) 394–406; doi:10.1006/jssc.1996.0133

data_9016307
_publ_section_title
;
 Bi26Mo10Od solid solution type in the Bi2O3 - MoO3 - V2O5 ternary diagram
 _cod_database_code 1004131
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              394
_journal_page_last               406
_journal_paper_doi               10.1006/jssc.1996.0133
_journal_volume                  122
_journal_year                    1996
_chemical_formula_sum            'Bi13 Mo5 O34'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.94
_cell_angle_gamma                90
_cell_length_a                   11.742
_cell_length_b                   5.800
_cell_length_c                   24.76999
_cell_formula_units_Z            2
_cell_volume                     1644.086
_database_code_amcsd             0013883
_exptl_crystal_density_diffrn    7.556
_cod_duplicate_entry             1004131
_cod_database_code               9016307
_amcsd_formula_title             'Bi26 Mo10 O69'
X-ray studies of the system nickel-oxygen-water. I. Nickelous oxide and hydroxide _cod_database_code 1011134
Cairns, R.; Ott, E.; Journal of the American Chemical Society 55 (1933) 527–533; doi:10.1021/ja01329a013

data_9016308
_publ_section_title
;
 X-ray studies of the system nickel-oxygen-water. I. Nickelous oxide and
 hydroxide
 _cod_database_code 1011134
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              527
_journal_page_last               533
_journal_paper_doi               10.1021/ja01329a013
_journal_volume                  55
_journal_year                    1933
_chemical_formula_sum            'Ni O2'
_chemical_name_mineral           Theophrastite
_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                   3.114
_cell_length_b                   3.114
_cell_length_c                   4.617
_cell_formula_units_Z            1
_cell_volume                     38.773
_database_code_amcsd             0018023
_exptl_crystal_density_diffrn    3.884
_cod_duplicate_entry             1011134
_cod_database_code               9016308
The structure of H3O+ - exchanged pharmacosiderite
Mills, S. J.; Hager, S. L.; Leverett, P.; Williams, P. A.; Raudsepp, M.; Mineralogical Magazine 74 (2010) 487–492; doi:10.1180/minmag.2010.074.3.487

data_9016309
_publ_section_title
;
 The structure of H3O+ - exchanged pharmacosiderite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              487
_journal_page_last               492
_journal_paper_doi               10.1180/minmag.2010.074.3.487
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source
'Gold Hill mine, Gold Hill, Tooele County, Utah, USA'
_chemical_formula_sum            'As3 Fe4 O21.5'
_chemical_name_mineral           Hydroniumpharmacosiderite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.982
_cell_length_b                   7.982
_cell_length_c                   7.982
_cell_formula_units_Z            1
_cell_volume                     508.552
_database_code_amcsd             0014603
_exptl_crystal_density_diffrn    2.587
_cod_original_formula_sum        'Fe4 As3 O21.5'
_cod_database_code               9016309
Structure cristalline de K0.265Gd0.735 F2.47 _cod_database_code 1008452
Le Fur, Y.; Aleonard, S.; Gorius, M.; Roux, M.; Zeitschrift fur Kristallographie 182 (1988) 281–290; doi:

data_9016310
_publ_section_title
;
 Structure cristalline de K0.265Gd0.735 F2.47
 _cod_database_code 1008452
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              281
_journal_page_last               290
_journal_volume                  182
_journal_year                    1988
_chemical_formula_sum            'F79 Gd23.52 K8.48'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.652
_cell_length_b                   8.152
_cell_length_c                   32.57
_cell_formula_units_Z            2
_cell_volume                     3093.730
_database_code_amcsd             0016357
_exptl_crystal_density_diffrn    5.937
_cod_duplicate_entry             1008452
_cod_original_formula_sum        'Gd23.52 K8.48 F79'
_cod_database_code               9016310
_amcsd_formula_title             'F2.47 Gd0.735 K0.265'
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 440 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_9016311
_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 = 440 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                   6.763
_cell_length_c                   4.518
_cell_measurement_temperature    440
_cell_volume                     155.159
_database_code_amcsd             0019120
_diffrn_ambient_temperature      440
_exptl_crystal_density_diffrn    7.686
_cod_duplicate_entry             2300083
_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               9016311
Die Kristallstrukturen einiger Hexachlorokomplexsalze. _cod_database_code 1010185
Engel, G.; Zeitschrift fur Kristallographie 90 (1935) 341–373; doi:

data_9016312
_publ_section_title
;
 Die Kristallstrukturen einiger Hexachlorokomplexsalze.
 _cod_database_code 1010185
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              341
_journal_page_last               373
_journal_volume                  90
_journal_year                    1935
_chemical_formula_sum            'Cl6 N2 Se'
_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                   9.935
_cell_length_b                   9.935
_cell_length_c                   9.935
_cell_formula_units_Z            4
_cell_volume                     980.626
_database_code_amcsd             0017121
_exptl_crystal_density_diffrn    2.165
_cod_duplicate_entry             1010185
_cod_original_cell_volume        980.627
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Se N2 Cl6'
_cod_database_code               9016312
_amcsd_formula_title             'Cl6 H8 N2 Se'
X-ray Rietveld and 57Fe Mossbauer studies of epidote and piemontite on the join Ca2Al2FeSi3O12(OH) - Ca2Al2MnSi3O12(OH) formed by hydrothermal synthesis Sample: q=0.25, run 38
Nagashima, M.; Akasada, M.; American Mineralogist 95 (2010) 1237–1246; doi:10.2138/am.2010.3418

data_9016313
_publ_section_title
;
 X-ray Rietveld and 57Fe Mossbauer studies of epidote and piemontite on the join
 Ca2Al2FeSi3O12(OH) - Ca2Al2MnSi3O12(OH) formed by hydrothermal synthesis
 Sample: q=0.25, run 38
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1237
_journal_page_last               1246
_journal_paper_doi               10.2138/am.2010.3418
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2.1 Ca2 Fe0.12 H Mn0.78 O13 Si3'
_chemical_name_mineral           Piemontite
_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                 115.450
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8831
_cell_length_b                   5.6687
_cell_length_c                   10.1715
_cell_volume                     462.489
_database_code_amcsd             0016953
_exptl_crystal_density_diffrn    3.444
_cod_original_cell_volume        462.490
_cod_original_formula_sum        'Ca2 Al2.1 Fe.12 Mn.78 Si3 O13 H'
_cod_database_code               9016313
Aluminium-bearing strunzite derived from jahnsite at the Hagendorf-Sud pegmatite, Germany
Grey, I. E.; Macrae, C. M.; Keck, E.; Birch, W. D.; Mineralogical Magazine 76 (2012) 1165–1174; doi:10.1180/minmag.2012.076.5.08

data_9016314
_publ_section_title
;
 Aluminium-bearing strunzite derived from jahnsite at the Hagendorf-Sud
 pegmatite, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1165
_journal_page_last               1174
_journal_paper_doi               10.1180/minmag.2012.076.5.08
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Hagendorf-S\"ud pegmatite, Germany'
_chemical_formula_sum            'Al0.56 Fe1.44 H14 Mn O16 P2'
_chemical_name_mineral           Strunzite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.077
_cell_angle_beta                 98.865
_cell_angle_gamma                118.442
_cell_formula_units_Z            2
_cell_length_a                   10.277
_cell_length_b                   9.826
_cell_length_c                   7.205
_cell_volume                     629.770
_database_code_amcsd             0019617
_exptl_crystal_density_diffrn    2.545
_cod_depositor_comments
;

  Adding _atom_site_type_symbol values to prevent confusal of H and Ho
  atoms.

  Andrius Merkys
  2013-11-04
;
_cod_original_formula_sum        'Mn (Fe1.44 Al.56) P2 O16 H14'
_cod_database_code               9016314
The crystal structure of watkinsonite, Cu2PbBi4Se8, from the Zalesi uranium deposit, Czech Republic
Topa, D.; Makovicky, E.; Sejkora, J.; Dittrich, H.; The Canadian Mineralogist 48 (2010) 1109–1118; doi:10.3749/canmin.48.5.1109

data_9016315
_publ_section_title
;
 The crystal structure of watkinsonite, Cu2PbBi4Se8,
 from the Zalesi uranium deposit, Czech Republic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1109
_journal_page_last               1118
_journal_paper_doi               10.3749/canmin.48.5.1109
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Zalesi uranium deposit, Czech Republic'
_chemical_formula_sum            'Ag0.32 Bi4 Cu1.68 Pb Se8'
_chemical_name_mineral           Watkinsonite
_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                 108.931
_cell_angle_gamma                90
_cell_length_a                   12.952
_cell_length_b                   4.1523
_cell_length_c                   15.155
_cell_formula_units_Z            2
_cell_volume                     770.959
_database_code_amcsd             0017825
_exptl_crystal_density_diffrn    7.823
_cod_original_formula_sum        'Cu1.68 Ag.32 Pb Bi4 Se8'
_cod_database_code               9016315
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 550 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_9016316
_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 550 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            'Al1.61 Fe0.388 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                   8.1468
_cell_length_b                   8.1468
_cell_length_c                   8.1468
_cell_formula_units_Z            8
_cell_volume                     540.706
_database_code_amcsd             0019272
_exptl_crystal_density_diffrn    3.769
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.61 Mg Fe.388 O4'
_cod_database_code               9016316
A multi-domain gem-grade Brazilian apatite Note: single-crystal neutron at T = 130 K
Baikie, T.; Schreyer, M. K.; Wong, C. L.; Pramana, S. S.; Klooster, W. T.; Ferraris, C.; McIntyre, G. J.; White, T. J.; American Mineralogist 97 (2012) 1574–1581; doi:10.2138/am.2012.4069

data_9016317
_publ_section_title
;
 A multi-domain gem-grade Brazilian apatite
 Note: single-crystal neutron at T = 130 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1574
_journal_page_last               1581
_journal_paper_doi               10.2138/am.2012.4069
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Ipira, Bahia Province, Brazil'
_chemical_formula_sum
'Ca4.974 Cl0.06 F0.76 H0.18 Na0.026 O12.18 P2.844 S0.066 Si0.09'
_chemical_name_mineral           Fluorapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.3687
_cell_length_b                   9.3687
_cell_length_c                   6.8739
_cell_formula_units_Z            2
_cell_volume                     522.507
_database_code_amcsd             0019531
_exptl_crystal_density_diffrn    3.205
_cod_original_formula_sum
'Ca4.974 Na.026 (P2.844 Si.09 S.066) O12.18 F.76 Cl.06 H.18'
_cod_database_code               9016317
Structure cristalline du sulfate acide d'indium(III) hydrate
Tudo, J.; Jolibois, B.; Laplace, G.; Nowogrocki, G.; Acta Crystallographica, Section B 35 (1979) 1580–1583; doi:10.1107/S0567740879007172

data_9016318
_publ_section_title
;
 Structure cristalline du sulfate acide d'indium(III) hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1580
_journal_page_last               1583
_journal_paper_doi               10.1107/S0567740879007172
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'In O12 S2'
_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                   9.997
_cell_length_b                   5.477
_cell_length_c                   18.443
_cell_formula_units_Z            4
_cell_volume                     1009.820
_database_code_amcsd             0009685
_exptl_crystal_density_diffrn    2.440
_cod_duplicate_entry             1004045
_cod_original_formula_sum        'In S2 O12'
_cod_database_code               9016318
_amcsd_formula_title             'H9 In O12 S2'
Determination of the crystal structure of (S N)x by neutron diffraction _cod_database_code 1008023
Heger, G.; Klein, S.; Pintschovius, L.; Kahlert, H.; Journal of Solid State Chemistry 23 (1978) 341–347; doi:10.1016/0022-4596(78)90082-8

data_9016319
_publ_section_title
;
 Determination of the crystal structure of (S N)x by neutron diffraction
 _cod_database_code 1008023
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              341
_journal_page_last               347
_journal_paper_doi               10.1016/0022-4596(78)90082-8
_journal_volume                  23
_journal_year                    1978
_chemical_formula_sum            'N S'
_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                 110.0
_cell_angle_gamma                90
_cell_length_a                   4.11
_cell_length_b                   4.43
_cell_length_c                   7.63
_cell_formula_units_Z            4
_cell_volume                     130.544
_database_code_amcsd             0015970
_exptl_crystal_density_diffrn    2.344
_cod_duplicate_entry             1008023
_cod_depositor_comments
;

2024-05-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'S.333 N.333'
_cod_database_code               9016319
_amcsd_formula_title             'N S'