LMucko/crystallography-open-database huggingface dataset:
Crystal structure and hydrogen bonding of copiapite
Susse, P.; Zeitschrift fur Kristallographie 135 (1972) 34–55; doi:10.1524/zkri.1972.135.1-2.34

data_9008205
_publ_section_title
;
 Crystal structure and hydrogen bonding of copiapite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              34
_journal_page_last               55
_journal_paper_doi               10.1524/zkri.1972.135.1-2.34
_journal_volume                  135
_journal_year                    1972
_chemical_compound_source        'Alcaparrosa, Chile'
_chemical_formula_sum            'Fe4 H42 Mg O46 S6'
_chemical_name_mineral           Magnesiocopiapite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.45
_cell_angle_beta                 102.15
_cell_angle_gamma                98.85
_cell_formula_units_Z            1
_cell_length_a                   7.342
_cell_length_b                   18.818
_cell_length_c                   7.389
_cell_volume                     984.368
_database_code_amcsd             0010726
_exptl_crystal_density_diffrn    2.055
_cod_original_formula_sum        'Mg Fe4 S6 O46 H42'
_cod_database_code               9008205
Die Kristallstruktur von strontiumnitrat-tetrahydrat, Sr(NO3)2*4H2O
Ribar, B.; Matkovic, B.; Sljukic, M.; Zeitschrift fur Kristallographie 135 (1972) 137–144; doi:

data_9008206
_publ_section_title
;
 Die Kristallstruktur von strontiumnitrat-tetrahydrat, Sr(NO3)2*4H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              137
_journal_page_last               144
_journal_volume                  135
_journal_year                    1972
_chemical_formula_structural     Sr(NO3)2*4H2O
_chemical_formula_sum            'H8 N2 O10 Sr'
_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                 123.75
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.12
_cell_length_b                   14.17
_cell_length_c                   6.34
_cell_volume                     830.635
_database_code_amcsd             0010727
_exptl_crystal_density_diffrn    2.269
_cod_original_formula_sum        'Sr O10 N2 H8'
_cod_database_code               9008206
_amcsd_formula_title             Sr(NO3)2*4H2O
A neutron-diffraction study of the crystal structure of analcime, NaAlSi2O6*H2O Locality: Cyclopean Islands, Catania Province, Sicily, Italy Note: z(O1) corrected to match reported bond lengths
Ferraris, G.; Jones, D. W.; Yerkess, J.; Zeitschrift fur Kristallographie 135 (1972) 240–252; doi:

data_9008207
_publ_section_title
;A neutron-diffraction study of the crystal structure of analcime,
 NaAlSi2O6*H2O Locality: Cyclopean Islands, Catania Province, Sicily, Italy
 Note: z(O1) corrected to match reported bond lengths
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              240
_journal_page_last               252
_journal_volume                  135
_journal_year                    1972
_chemical_compound_source
'Cyclopean Islands, Catania Province, Sicily, Italy'
_chemical_formula_sum            'Al2 H4 Na2 O14 Si4'
_chemical_name_mineral           Analcime
_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_formula_units_Z            8
_cell_length_a                   13.73
_cell_length_b                   13.73
_cell_length_c                   13.73
_cell_volume                     2588.282
_database_code_amcsd             0010728
_exptl_crystal_density_diffrn    2.260
_cod_original_formula_sum        'Na2 (Al2 Si4) O14 H4'
_cod_database_code               9008207
Crystal structure of babingtonite
Araki, T.; Zoltai, T.; Zeitschrift fur Kristallographie 135 (1972) 355–373; doi:

data_9008208
_publ_section_title
;
 Crystal structure of babingtonite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              355
_journal_page_last               373
_journal_volume                  135
_journal_year                    1972
_chemical_compound_source        'Yakuki mine, Japan'
_chemical_formula_sum
'Al0.09 Ca1.925 Fe1.615 H K0.015 Mg0.13 Mn0.3 Na0.015 O15 Si4.915'
_chemical_name_mineral           Babingtonite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                91.433
_cell_angle_beta                 93.886
_cell_angle_gamma                104.255
_cell_formula_units_Z            2
_cell_length_a                   7.509
_cell_length_b                   11.697
_cell_length_c                   6.719
_cell_volume                     570.132
_exptl_crystal_density_diffrn    3.317
_cod_duplicate_entry             9017355
_cod_original_formula_sum        'Ca2 Fe1.856 Si5 O15'
_cod_database_code               9008208
The hydrogen locations and chemical composition of staurolite Note: this paper uses Smith's structure (Am Min 53 (1968) 1139-1155) and adds the hydrogen locations to it
Takeuchi, Y.; Aikawa, N.; Yamamoto, T.; Zeitschrift fur Kristallographie 136 (1972) 1–22; doi:

data_9008209
_publ_section_title
;
 The hydrogen locations and chemical composition of staurolite
 Note: this paper uses Smith's structure (Am Min 53 (1968) 1139-1155)
 and adds the hydrogen locations to it
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              1
_journal_page_last               22
_journal_volume                  136
_journal_year                    1972
_chemical_formula_sum
'Al4.374 Fe0.741 H2 Mg0.196 Mn0.019 O12 Si1.856 Ti0.037'
_chemical_name_mineral           Staurolite
_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                 90.0
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.879
_cell_length_b                   16.635
_cell_length_c                   5.664
_cell_volume                     742.364
_database_code_amcsd             0010731
_exptl_crystal_density_diffrn    3.696
_cod_original_formula_sum
'Fe.741 Al4.374 Ti.037 Si1.856 Mg.196 Mn.019 O12 H2'
_cod_database_code               9008209
Refinement of the crystal structures of realgar, AsS and orpiment, As2S3
Mullen, D. J. E.; Nowacki, W.; Zeitschrift fur Kristallographie 136 (1972) 48–65; doi:

data_9008210
_publ_section_title
;
 Refinement of the crystal structures of realgar, AsS and orpiment, As2S3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              48
_journal_page_last               65
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_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                 106.38
_cell_angle_gamma                90
_cell_length_a                   9.325
_cell_length_b                   13.571
_cell_length_c                   6.587
_cell_formula_units_Z            16
_cell_volume                     799.749
_database_code_amcsd             0010732
_exptl_crystal_density_diffrn    3.554
_cod_database_code               9008210
Refinement of the crystal structures of realgar, AsS and orpiment, As2S3
Mullen, D. J. E.; Nowacki, W.; Zeitschrift fur Kristallographie 136 (1972) 48–65; doi:

data_9008211
_publ_section_title
;
 Refinement of the crystal structures of realgar, AsS and orpiment, As2S3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              48
_journal_page_last               65
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum            'As2 S3'
_chemical_name_mineral           Orpiment
_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                 90.68
_cell_angle_gamma                90
_cell_length_a                   11.475
_cell_length_b                   9.577
_cell_length_c                   4.256
_cell_formula_units_Z            4
_cell_volume                     467.685
_database_code_amcsd             0010733
_exptl_crystal_density_diffrn    3.494
_cod_database_code               9008211
The structure of the synthetic zeolite (K,Ba)-G,L
Baerlocher, C.; Barrer, R. M.; Zeitschrift fur Kristallographie 136 (1972) 245–254; doi:

data_9008212
_publ_section_title
;
 The structure of the synthetic zeolite (K,Ba)-G,L
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              245
_journal_page_last               254
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al18 Ba6.68 H60.144 K2.19 O111.6 Si18'
_chemical_name_common            'Zeolite (K,Ba)-G,L'
_chemical_name_mineral           'Zeolite (K,Ba)-G,L'
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   18.701
_cell_length_b                   18.701
_cell_length_c                   7.501
_cell_volume                     2271.849
_database_code_amcsd             0010734
_exptl_crystal_density_diffrn    2.807
_cod_original_formula_sum        'K2.19 Ba6.68 (Al18 Si18) O111.6 H60.144'
_cod_database_code               9008212
Refinement of the structure of anatase at several temperatures Sample: T = 25 C
Horn, M.; Schwerdtfeger, C. F.; Meagher, E. P.; Zeitschrift fur Kristallographie 136 (1972) 273–281; doi:10.1524/zkri.1972.136.3-4.273

data_9008213
_publ_section_title
;
 Refinement of the structure of anatase at several temperatures
 Sample: T = 25 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              273
_journal_page_last               281
_journal_paper_doi               10.1524/zkri.1972.136.3-4.273
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.7842
_cell_length_b                   3.7842
_cell_length_c                   9.5146
_cell_formula_units_Z            4
_cell_volume                     136.251
_database_code_amcsd             0010735
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.894
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9008213
Refinement of the structure of anatase at several temperatures Sample: T = 300 C Locality: Legenbach quarry, Binnatal, Switzerland
Horn, M.; Schwerdtfeger, C. F.; Meagher, E. P.; Zeitschrift fur Kristallographie 136 (1972) 273–281; doi:10.1524/zkri.1972.136.3-4.273

data_9008214
_publ_section_title
;
 Refinement of the structure of anatase at several temperatures
 Sample: T = 300 C
 Locality: Legenbach quarry, Binnatal, Switzerland
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              273
_journal_page_last               281
_journal_paper_doi               10.1524/zkri.1972.136.3-4.273
_journal_volume                  136
_journal_year                    1972
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.7892
_cell_length_b                   3.7892
_cell_length_c                   9.537
_cell_formula_units_Z            4
_cell_volume                     136.933
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    3.875
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9008214
_cod_duplicate_entry 5000223
Refinement of the structure of anatase at several temperatures Sample: T = 600 C
Horn, M.; Schwerdtfeger, C. F.; Meagher, E. P.; Zeitschrift fur Kristallographie 136 (1972) 273–281; doi:10.1524/zkri.1972.136.3-4.273

data_9008215
_publ_section_title
;
 Refinement of the structure of anatase at several temperatures
 Sample: T = 600 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              273
_journal_page_last               281
_journal_paper_doi               10.1524/zkri.1972.136.3-4.273
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.7971
_cell_length_b                   3.7971
_cell_length_c                   9.579
_cell_formula_units_Z            4
_cell_volume                     138.110
_database_code_amcsd             0010737
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.842
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9008215
Refinement of the structure of anatase at several temperatures Sample: T = 800 C
Horn, M.; Schwerdtfeger, C. F.; Meagher, E. P.; Zeitschrift fur Kristallographie 136 (1972) 273–281; doi:10.1524/zkri.1972.136.3-4.273

data_9008216
_publ_section_title
;
 Refinement of the structure of anatase at several temperatures
 Sample: T = 800 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              273
_journal_page_last               281
_journal_paper_doi               10.1524/zkri.1972.136.3-4.273
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.8040
_cell_length_b                   3.8040
_cell_length_c                   9.614
_cell_formula_units_Z            4
_cell_volume                     139.119
_database_code_amcsd             0010738
_diffrn_ambient_temperature      1073.15
_exptl_crystal_density_diffrn    3.814
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9008216
Die kristallstruktur und fehlordnung von Ge(OH)PO4
Mayer, H.; Vollenkle, H.; Zeitschrift fur Kristallographie 136 (1972) 387–401; doi:

data_9008217
_publ_section_title
;
 Die kristallstruktur und fehlordnung von Ge(OH)PO4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              387
_journal_page_last               401
_journal_volume                  136
_journal_year                    1972
_chemical_formula_structural     Ge(OH)PO4
_chemical_formula_sum            'Ge2 H2 O10 P2'
_space_group_IT_number           67
_symmetry_space_group_name_Hall  '-B 2a 2'
_symmetry_space_group_name_H-M   'B m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.253
_cell_length_b                   7.014
_cell_length_c                   7.161
_cell_volume                     615.435
_database_code_amcsd             0010739
_exptl_crystal_density_diffrn    3.984
_cod_original_formula_sum        'Ge2 P2 O10 H2'
_cod_database_code               9008217
_amcsd_formula_title             Ge(OH)PO4
Die struktur des saninins bei verschiedenen ordnungsgraden Note: before heating
Weitz, G.; Zeitschrift fur Kristallographie 136 (1972) 418–426; doi:

data_9008218
_publ_section_title
;
 Die struktur des saninins bei verschiedenen ordnungsgraden
 Note: before heating
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              418
_journal_page_last               426
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Volkesfeld, Eifel'
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Sanidine
_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                 116.02
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.549
_cell_length_b                   13.028
_cell_length_c                   7.188
_cell_volume                     719.428
_database_code_amcsd             0010740
_exptl_crystal_density_diffrn    2.570
_cod_original_formula_sum        'K (Al Si3) O8'
_cod_database_code               9008218
Die struktur des saninins bei verschiedenen ordnungsgraden Note: after heating
Weitz, G.; Zeitschrift fur Kristallographie 136 (1972) 418–426; doi:

data_9008219
_publ_section_title
;
 Die struktur des saninins bei verschiedenen ordnungsgraden
 Note: after heating
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              418
_journal_page_last               426
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Volkesfeld, Eifel'
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Sanidine
_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                 115.97
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.546
_cell_length_b                   13.037
_cell_length_c                   7.178
_cell_volume                     718.977
_database_code_amcsd             0010741
_exptl_crystal_density_diffrn    2.571
_cod_original_formula_sum        'K (Al Si3) O8'
_cod_database_code               9008219
Kristallstruktur und wasserstoffbindungen von (V1-x,Nix)SO4*6H2O Note: isotypic with hexahydrite
Kutoglu, A.; Zeitschrift fur Kristallographie 137 (1973) 51–66; doi:

data_9008220
_publ_section_title
;
 Kristallstruktur und wasserstoffbindungen von (V1-x,Nix)SO4*6H2O
 Note: isotypic with hexahydrite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              51
_journal_page_last               66
_journal_volume                  137
_journal_year                    1973
_chemical_formula_structural     (V.75Ni.25)SO4*6H2O
_chemical_formula_sum            'H12 Ni0.25 O10 S V0.75'
_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                 98.35
_cell_angle_gamma                90
_cell_length_a                   9.890
_cell_length_b                   7.241
_cell_length_c                   24.157
_cell_formula_units_Z            8
_cell_volume                     1711.628
_database_code_amcsd             0010742
_exptl_crystal_density_diffrn    1.995
_cod_original_formula_sum        '(V.75 Ni.25) S O10 H12'
_cod_database_code               9008220
_amcsd_formula_title             (V.75Ni.25)SO4*6H2O
The structure of wenkite
Wenk, H. R.; Zeitschrift fur Kristallographie 137 (1973) 113–126; doi:

data_9008221
_publ_section_title
;
 The structure of wenkite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              113
_journal_page_last               126
_journal_volume                  137
_journal_year                    1973
_chemical_compound_source        'Cava Mergozzoni, Candoglia, Norvara, Italy'
_chemical_formula_sum            'Al13.018 Ba3.96 Ca4.92 H4 O51.74 S3 Si6.982'
_chemical_name_mineral           Wenkite
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.515
_cell_length_b                   13.515
_cell_length_c                   7.465
_cell_volume                     1180.844
_database_code_amcsd             0010743
_exptl_crystal_density_diffrn    3.117
_cod_original_formula_sum        'Ba3.96 Ca4.92 Al13.018 Si6.982 O51.74 S3 H4'
_cod_database_code               9008221
Crystal-structure refinements for orthorhombic boracite, Mg3B7O13Cl, and a trigonal, iron-rich analogue Note: [.25 .25 0] added to all atoms to move origin to screw axis
Dowty, E.; Clark, J. R.; Zeitschrift fur Kristallographie 138 (1973) 64–99; doi:

data_9008222
_publ_section_title
;
 Crystal-structure refinements for orthorhombic boracite,
 Mg3B7O13Cl, and a trigonal, iron-rich analogue
 Note: [.25 .25 0] added to all atoms to move origin to screw axis
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              64
_journal_page_last               99
_journal_volume                  138
_journal_year                    1973
_chemical_compound_source        'Solvayshall, Roschwitz, Germany'
_chemical_formula_sum            'B7 Cl Mg3 O13'
_chemical_name_mineral           Boracite
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.5496
_cell_length_b                   8.5496
_cell_length_c                   12.0910
_cell_formula_units_Z            4
_cell_volume                     883.800
_database_code_amcsd             0010744
_exptl_crystal_density_diffrn    2.946
_cod_original_formula_sum        'Mg3 B7 O13 Cl'
_cod_database_code               9008222