LMucko/crystallography-open-database huggingface dataset:
Zur thermischen Dehydratisierung des ZnSO4*7H2O und zum Hochtemperaturverhalten von wasserfreiem ZnSO4
Spiess, M.; Gruehn, R.; Zeitschrift fur Anorganische und Allgemeine Chemie 456 (1979) 222–240; doi:10.1002/zaac.19794560124

data_9014480
_publ_section_title
;
 Zur thermischen Dehydratisierung des ZnSO4*7H2O und zum
 Hochtemperaturverhalten von wasserfreiem ZnSO4
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              222
_journal_page_last               240
_journal_paper_doi               10.1002/zaac.19794560124
_journal_volume                  456
_journal_year                    1979
_chemical_compound_source
'synthetic, made by dehydration of ZnSO4*7H2O'
_chemical_formula_sum            'H12 O10 S Zn'
_chemical_name_mineral           Bianchite
_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                 98.45
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.981
_cell_length_b                   7.250
_cell_length_c                   24.280
_cell_volume                     1737.883
_database_code_amcsd             0018487
_exptl_crystal_density_diffrn    2.060
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Zn S O10 H12'
_cod_database_code               9014480
Capranicaite, (K,_)(Ca,Na)Al4B4Si2O18: a new inosilicate from Capranica, Italy, with a peculiar topology of the periodic single chain [Si2O6]
Callegari, A. M.; Boiocchi, M.; Bellatreccia, F.; Caprilli, E.; Medenbach, O.; Cavallo, A.; Mineralogical Magazine 75 (2011) 33–43; doi:10.1180/minmag.2011.075.1.33

data_9014481
_publ_section_title
;
 Capranicaite, (K,_)(Ca,Na)Al4B4Si2O18: a new inosilicate from Capranica,
 Italy, with a peculiar topology of the periodic single chain [Si2O6]
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              33
_journal_page_last               43
_journal_paper_doi               10.1180/minmag.2011.075.1.33
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'Vico volcanic complex, Capranica, Viterbo Province, Latium, Italy'
_chemical_formula_sum            'Al4 B4 Ca1.21 Cs0.07 K0.72 Na0.79 O18 Si2'
_chemical_name_mineral           Capranicaite
_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                 90.245
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8507
_cell_length_b                   16.6156
_cell_length_c                   20.5445
_cell_volume                     1655.816
_database_code_amcsd             0018373
_exptl_crystal_density_diffrn    2.405
_cod_original_formula_sum        'Si2 Al4 B4 (Ca1.21 Na.79) K.72 Cs.07 O18'
_cod_database_code               9014481
Affinement de la Structure du Tetrametaphosphate d'Ammonium et de Cerium, Ce N H4 P4 O12. Relation Entre la Forme Cubique des Composes du Type Ln M^I^ P4 O12 et le Tetrametaphosphate d'Aluminium Al4 (P4 O12)3 _cod_database_code 1007094
Rzaigui, M.; Averbuch-Pouchot M; Durif, A.; Acta Crystallographica, Section C 39 (1983) 1612–1613; doi:10.1107/S0108270183009464

data_9014482
_publ_section_title
;
 Affinement de la Structure du Tetrametaphosphate d'Ammonium et de
 Cerium, Ce N H4 P4 O12. Relation Entre la Forme Cubique des
 Composes du Type Ln M^I^ P4 O12 et le Tetrametaphosphate
 d'Aluminium Al4 (P4 O12)3
 _cod_database_code 1007094
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1612
_journal_page_last               1613
_journal_paper_doi               10.1107/S0108270183009464
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'Ce3 N3 O36 P12'
_space_group_IT_number           220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.23
_cell_length_b                   15.23
_cell_length_c                   15.23
_cell_formula_units_Z            4
_cell_volume                     3532.643
_database_code_amcsd             0009988
_exptl_crystal_density_diffrn    2.651
_cod_duplicate_entry             1007094
_cod_original_cell_volume        3532.642
_cod_original_formula_sum        'Ce3 N3 P12 O36'
_cod_database_code               9014482
_amcsd_formula_title             'Ce H4 N O12 P4'
A new series of oxygen-deficient perovskites in the NaTixNb1-xO3-.05x system: synthesis, crystal chemistry, and energetics Note: x = 0.00
Xu, H.; Su, Y.; Balmer, M. L.; Navrotsky, A.; Chemistry of Materials 15 (2003) 1872–1878; doi:10.1021/cm020963s

data_9014483
_publ_section_title
;
 A new series of oxygen-deficient perovskites in the NaTixNb1-xO3-.05x
 system: synthesis, crystal chemistry, and energetics
 Note: x = 0.00
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1872
_journal_page_last               1878
_journal_paper_doi               10.1021/cm020963s
_journal_volume                  15
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na Nb O3'
_chemical_name_mineral           Lueshite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5625
_cell_length_b                   15.5495
_cell_length_c                   5.5138
_cell_formula_units_Z            8
_cell_volume                     476.911
_database_code_amcsd             0018687
_exptl_crystal_density_diffrn    4.565
_cod_database_code               9014483
X-ray and neutron diffraction study of alums II. The crystal structure of methylammonium aluminium alum III. The crystal structure of ammonium aluminium alum Sample: X-ray data
Abdeen, A. M.; Will, G.; Schaefer, W.; Kirfel, A.; Bargouth, M. O.; Recker, K.; Weiss, A.; Zeitschrift fur Kristallographie 157 (1981) 147–166; doi:10.1524/zkri.1981.157.3-4.147

data_9014484
_publ_section_title
;
 X-ray and neutron diffraction study of alums
 II. The crystal structure of methylammonium aluminium alum
 III. The crystal structure of ammonium aluminium alum
 Sample: X-ray data
;
_journal_issue                   3-4
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              147
_journal_page_last               166
_journal_paper_doi               10.1524/zkri.1981.157.3-4.147
_journal_volume                  157
_journal_year                    1981
_chemical_formula_sum            'C H30 Al N O20 S2'
_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                   12.322
_cell_length_b                   12.322
_cell_length_c                   12.322
_cell_volume                     1870.870
_database_code_amcsd             0010842
_diffrn_radiation_probe          x-ray
_exptl_crystal_density_diffrn    6.586
_cod_duplicate_entry             9011443
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C H24 Al N O20 S2' to 'C H30 Al N O20 S2' after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-15

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-15

 Changing the _chemical_formula_sum data item value from
 'C H24 Al N O12 Os8 S2' to 'C H24 Al N O20 S2'.

 Antanas Vaitkus,
 2017-01-15

 Adding the _diffrn_radiation_probe data item.

 Antanas Vaitkus,
 2017-01-15

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-01-15

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-15
;
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'N C Al S2 Os8 (O12 H24)'
_cod_database_code               9014484
_amcsd_formula_title             (NH3CH3)Al(SO4)2*12H2O
High-pressure anisotropic distortion of Pb3Bi2S6: a pressure-induced, reversible phase transition with migration of chemical bonds Note: P = 1.95 GPa Note: occupancies not refined
Olsen, L. A.; Balic Zunic, T.; Makovicky, E.; Inorganic Chemistry 47 (2008) 6756–6762; doi:10.1021/ic800380p

data_9014485
_publ_section_title
;
 High-pressure anisotropic distortion of Pb3Bi2S6: a pressure-induced,
 reversible phase transition with migration of chemical bonds
 Note: P = 1.95 GPa
 Note: occupancies not refined
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6756
_journal_page_last               6762
_journal_paper_doi               10.1021/ic800380p
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        Synthetic
_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                   13.353
_cell_length_b                   20.367
_cell_length_c                   4.0615
_cell_formula_units_Z            4
_cell_volume                     1104.568
_database_code_amcsd             0018401
_exptl_crystal_density_diffrn    7.408
_cod_original_formula_sum        'Pb3 Bi2 S6'
_cod_database_code               9014485
New insights into the high-pressure polymorphism of SiO2 cristobalite Note: P = 5.4 GPa
Dera, P.; Lazarz, J. D.; Prakapenka, V. B.; Barkley, M.; Downs, R. T.; Physics and Chemistry of Minerals 38 (2011) Online–first; doi:

data_9014486
_publ_section_title
;
 New insights into the high-pressure polymorphism of SiO2 cristobalite
 Note: P = 5.4 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              Online
_journal_page_last               first
_journal_volume                  38
_journal_year                    2011
_chemical_compound_source        'Ellora Caves, India'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_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                   4.682
_cell_length_b                   4.682
_cell_length_c                   6.311
_cell_formula_units_Z            4
_cell_volume                     138.344
_database_code_amcsd             0018345
_exptl_crystal_density_diffrn    2.885
_cod_original_formula_sum        'Si O2'
_cod_database_code               9014486
The effect of fO2 on the partitioning and valence of V and Cr in garnet/melt pairs and the relation to terrestrial mantle V and Cr content Note: R061138
Righter, K.; Sutton, S.; Danielson, L.; Pando, K.; Schmidt, G.; Yang, H.; Berthet, S.; Newville, M.; Choi, Y.; Downs, R. T.; Malavergne, V.; American Mineralogist 96 (2011) 1278–1290; doi:10.2138/am.2011.3690

data_9014487
_publ_section_title
;
 The effect of fO2 on the partitioning and valence of V and Cr in garnet/melt
 pairs and the relation to terrestrial mantle V and Cr content
 Note: R061138
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1278
_journal_page_last               1290
_journal_paper_doi               10.2138/am.2011.3690
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Tetitice, Klatovy, Czechoslovakia'
_chemical_formula_sum            'Al0.22 Ca2.778 Cr0.07 Mn0.129 O12 Si3 V1.62'
_chemical_name_mineral           Goldmanite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0276
_cell_length_b                   12.0276
_cell_length_c                   12.0276
_cell_formula_units_Z            8
_cell_volume                     1739.951
_database_code_amcsd             0018456
_exptl_crystal_density_diffrn    3.716
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum        'Ca2.778 Mn.129 V1.62 Al.22 Cr.07 Si3 O12'
_cod_database_code               9014487
Structure cristalline du monoarseniate diacide de strontium Sr(H2AsO4)2
Boudjada, A.; Acta Crystallographica, Section B 35 (1979) 1050–1052; doi:10.1107/S0567740879005550

data_9014488
_publ_section_title
;
 Structure cristalline du monoarseniate diacide de strontium Sr(H2AsO4)2
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1050
_journal_page_last               1052
_journal_paper_doi               10.1107/S0567740879005550
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'As2 O8 Sr'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.354
_cell_angle_beta                 110.335
_cell_angle_gamma                112.241
_cell_length_a                   8.707
_cell_length_b                   7.872
_cell_length_c                   5.939
_cell_formula_units_Z            2
_cell_volume                     352.216
_database_code_amcsd             0015985
_exptl_crystal_density_diffrn    3.446
_cod_duplicate_entry             1008038
_cod_original_formula_sum        'Sr As2 O8'
_cod_database_code               9014488
_amcsd_formula_title             Sr(H2AsO4)2
Crystal chemistry of RE(CO3)OH
Tahara, T.; Nakai, I.; Miyawaki, R.; Matsubara, S.; Zeitschrift fur Kristallographie 222 (2007) 326–334; doi:

data_9014489
_publ_section_title
;
 Crystal chemistry of RE(CO3)OH
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              326
_journal_page_last               334
_journal_volume                  222
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H Gd O4'
_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                   7.0755
_cell_length_b                   4.8739
_cell_length_c                   8.4471
_cell_volume                     291.301
_database_code_amcsd             0019382
_exptl_crystal_density_diffrn    5.342
_cod_original_formula_sum        'Gd C (O4 H)'
_cod_database_code               9014489
_amcsd_formula_title             Gd(CO3)OH
Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10 Note: sample rruff.info/R050158
Yang, Hexiong; Downs, Robert T.; Yang, Yongbo W.; Allen, Warren H.; Acta Crystallographica, Section E: Structure Reports Online 68 (2012) i7–i8; doi:10.1107/S1600536811052822

data_9014490
_publ_section_title
;
 Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10
 Note: sample rruff.info/R050158
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S1600536811052822
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        'Burguillos del Cerro, Badajos, Spain'
_chemical_formula_sum            'Cl1.857 Fe8 H12.025 O23.584 Si6'
_chemical_name_mineral           Pyrosmalite-(Fe)
_chemical_name_systematic
;
octairon(II) hexasilicate deca(chloride/hydroxide) 0.45-hydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.3165
_cell_length_b                   13.3165
_cell_length_c                   7.0845
_cell_volume                     1087.978
_exptl_crystal_density_diffrn    3.268
_cod_duplicate_entry             2233314
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol and _cell_formula_units_Z data items,
 updating space group information and marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-01-23
;
_cod_original_formula_sum        'Fe8 Si6 O23.584 Cl1.857 H12.025'
_cod_database_code               9014490
Structure de l'Hexachlorure de Dicadmium et de Nickel Dodecahydrate
Leclaire, A.; Borel, M.; Acta Crystallographica, Section B 36 (1980) 3088–3090; doi:10.1107/S0567740880010850

data_9014491
_publ_section_title
;
 Structure de l'Hexachlorure de Dicadmium et de Nickel Dodecahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3088
_journal_page_last               3090
_journal_paper_doi               10.1107/S0567740880010850
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Cd2 Cl6 Ni O12'
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   24.4219
_cell_length_b                   22.3429
_cell_length_c                   7.5416
_cell_formula_units_Z            8
_cell_volume                     4115.120
_database_code_amcsd             0009726
_exptl_crystal_density_diffrn    2.222
_cod_duplicate_entry             1001169
_cod_original_formula_sum        'Cd2 Ni Cl6 O12'
_cod_database_code               9014491
_amcsd_formula_title             'Cd2 Cl6 H24 Ni O12'
Structures of the ferroelectric phases of barium titanate Note: T = 190 K
Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L.; Cheong, S. W.; Journal of Physical Chemistry 97 (1993) 2368–2377; doi:10.1021/j100112a043

data_9014492
_publ_section_title
;
 Structures of the ferroelectric phases of barium titanate
 Note: T = 190 K
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              2368
_journal_page_last               2377
_journal_paper_doi               10.1021/j100112a043
_journal_volume                  97
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O3 Ti'
_chemical_name_mineral           Barioperovskite
_space_group_IT_number           38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.9828
_cell_length_b                   5.6745
_cell_length_c                   5.6946
_cell_formula_units_Z            2
_cell_volume                     128.700
_database_code_amcsd             0018592
_exptl_crystal_density_diffrn    6.018
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               9014492
Zur Kenntnis der Hydrosulfide und Hydroselenide der Alkalimetalle _cod_database_code 1010910
Teichert, W.; Klemm, W.; Zeitschrift fur Anorganische und Allgemeine Chemie 243 (1939) 86–98; doi:

data_9014493
_publ_section_title
;
 Zur Kenntnis der Hydrosulfide und Hydroselenide der Alkalimetalle
 _cod_database_code 1010910
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              86
_journal_page_last               98
_journal_volume                  243
_journal_year                    1939
_chemical_formula_sum            'Cs Se'
_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_length_a                   4.437
_cell_length_b                   4.437
_cell_length_c                   4.437
_cell_formula_units_Z            1
_cell_volume                     87.351
_database_code_amcsd             0017638
_exptl_crystal_density_diffrn    4.028
_cod_duplicate_entry             1010910
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_database_code               9014493
_amcsd_formula_title             'Cs H Se'
Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3 Note: P = 14.4 GPa
Santamaria-Perez D; Nuss, J.; Haines, J.; Jansen, M.; Vegas, A.; Solid State Sciences 6 (2004) 673–678; doi:10.1016/j.solidstatesciences.2004.03.027

data_9014494
_publ_section_title
;
 Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3
 Note: P = 14.4 GPa
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              673
_journal_page_last               678
_journal_paper_doi               10.1016/j.solidstatesciences.2004.03.027
_journal_volume                  6
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe5 Si3'
_chemical_name_mineral           Xifengite
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.6496
_cell_length_b                   6.6496
_cell_length_c                   4.638
_cell_formula_units_Z            2
_cell_volume                     177.604
_database_code_amcsd             0019678
_exptl_crystal_density_diffrn    6.797
_cod_database_code               9014494