LMucko/crystallography-open-database huggingface dataset:
Hydrogen bonding in MgHPO4*3H2O (newberyite)
Abbona, F.; Boistelle, R.; Haser, R.; Acta Crystallographica, Section B 35 (1979) 2514–2518; doi:10.1107/S0567740879009791

data_9007632
_publ_section_title
;
 Hydrogen bonding in MgHPO4*3H2O (newberyite)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2514
_journal_page_last               2518
_journal_paper_doi               10.1107/S0567740879009791
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'H7 Mg O7 P'
_chemical_name_mineral           Newberyite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.203
_cell_length_b                   10.678
_cell_length_c                   10.015
_cell_formula_units_Z            8
_cell_volume                     1091.111
_database_code_amcsd             0009693
_exptl_crystal_density_diffrn    2.122
_cod_original_formula_sum        'Mg P O7 H7'
_cod_database_code               9007632
The crystal structure of amicite, a zeolite
Alberti, A.; Vezzalini, G.; Acta Crystallographica, Section B 35 (1979) 2866–2869; doi:10.1107/S0567740879010852

data_9007633
_publ_section_title
;
 The crystal structure of amicite, a zeolite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2866
_journal_page_last               2869
_journal_paper_doi               10.1107/S0567740879010852
_journal_volume                  35
_journal_year                    1979
_chemical_compound_source
'basaltic rock at Howenegg in Hegau, southern West Germany'
_chemical_formula_sum            'Al2 H6 K Na O10.765 Si2'
_chemical_name_mineral           Amicite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 88.19
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.226
_cell_length_b                   10.422
_cell_length_c                   9.884
_cell_volume                     1052.865
_database_code_amcsd             0009695
_exptl_crystal_density_diffrn    2.211
_cod_original_formula_sum        'K Na Al2 Si2 O10.765 H6'
_cod_database_code               9007633
A structural investigation of alpha-Al2O3 at 2170 K T = 300 K
Ishizawa, N.; Miyata, T.; Minato, I.; Marumo, F.; Iwai, S.; Acta Crystallographica, Section B 36 (1980) 228–230; doi:10.1107/S0567740880002981

data_9007634
_publ_section_title
;
 A structural investigation of alpha-Al2O3 at 2170 K
 T = 300 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              228
_journal_page_last               230
_journal_paper_doi               10.1107/S0567740880002981
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_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                   4.754
_cell_length_b                   4.754
_cell_length_c                   12.99
_cell_formula_units_Z            6
_cell_volume                     254.248
_database_code_amcsd             0009699
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    3.996
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9007634
A structural investigation of alpha-Al2O3 at 2170 K T = 2170 K
Ishizawa, N.; Miyata, T.; Minato, I.; Marumo, F.; Iwai, S.; Acta Crystallographica, Section B 36 (1980) 228–230; doi:10.1107/S0567740880002981

data_9007635
_publ_section_title
;
 A structural investigation of alpha-Al2O3 at 2170 K
 T = 2170 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              228
_journal_page_last               230
_journal_paper_doi               10.1107/S0567740880002981
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_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                   4.844
_cell_length_b                   4.844
_cell_length_c                   13.27
_cell_formula_units_Z            6
_cell_volume                     269.656
_database_code_amcsd             0009700
_diffrn_ambient_temperature      2170
_exptl_crystal_density_diffrn    3.767
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9007635
Verfeinerung der struktur von tinaksit, Ca2K2NaTiO[Si7O18(OH)] Note: z-coordinate of Si4 adjusted to match reported bond lengths
Bissert, G.; Acta Crystallographica, Section B 36 (1980) 259–263; doi:10.1107/S0567740880003068

data_9007636
_publ_section_title
;
 Verfeinerung der struktur von tinaksit, Ca2K2NaTiO[Si7O18(OH)]
 Note: z-coordinate of Si4 adjusted to match reported bond lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              259
_journal_page_last               263
_journal_paper_doi               10.1107/S0567740880003068
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Ca2 H K2 Na O20 Si7 Ti'
_chemical_name_mineral           Tinaksite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.91
_cell_angle_beta                 99.3
_cell_angle_gamma                92.76
_cell_length_a                   10.377
_cell_length_b                   12.166
_cell_length_c                   7.059
_cell_formula_units_Z            2
_cell_volume                     878.187
_database_code_amcsd             0009701
_exptl_crystal_density_diffrn    2.824
_cod_original_cell_volume        878.188
_cod_original_formula_sum        'K2 Na Ca2 Ti Si7 O20 H'
_cod_database_code               9007636
Arsenic dioxide
Jones, P. G.; Beesk, W.; Sheldrick, G. M.; Schwarzmann, E.; Acta Crystallographica, Section B 36 (1980) 439–440; doi:10.1107/S0567740880003433

data_9007637
_publ_section_title
;
 Arsenic dioxide
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              439
_journal_page_last               440
_journal_paper_doi               10.1107/S0567740880003433
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     AsO2
_chemical_formula_sum            'As O2'
_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_length_a                   8.597
_cell_length_b                   5.235
_cell_length_c                   7.269
_cell_formula_units_Z            8
_cell_volume                     327.143
_database_code_amcsd             0009702
_exptl_crystal_density_diffrn    4.342
_cod_database_code               9007637
_amcsd_formula_title             AsO2
Structures of potassium sodium sulphate and tripotassium sodium disulphate
Okada, K.; Ossaka, J.; Acta Crystallographica, Section B 36 (1980) 919–921; doi:10.1107/S0567740880004852

data_9007638
_publ_section_title
;
 Structures of potassium sodium sulphate and tripotassium sodium disulphate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              919
_journal_page_last               921
_journal_paper_doi               10.1107/S0567740880004852
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     KNaSO4
_chemical_formula_sum            'K Na O4 S'
_space_group_IT_number           156
_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                   5.6066
_cell_length_b                   5.6066
_cell_length_c                   7.177
_cell_formula_units_Z            2
_cell_volume                     195.377
_database_code_amcsd             0009707
_exptl_crystal_density_diffrn    2.688
_cod_original_formula_sum        'K Na S O4'
_cod_database_code               9007638
_amcsd_formula_title             KNaSO4
Structures of potassium sodium sulphate and tripotassium sodium disulphate
Okada, K.; Ossaka, J.; Acta Crystallographica, Section B 36 (1980) 919–921; doi:10.1107/S0567740880004852

data_9007639
_publ_section_title
;
 Structures of potassium sodium sulphate and tripotassium sodium disulphate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              919
_journal_page_last               921
_journal_paper_doi               10.1107/S0567740880004852
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'K3 Na O8 S2'
_chemical_name_mineral           Aphthitalite
_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_formula_units_Z            1
_cell_length_a                   5.6801
_cell_length_b                   5.6801
_cell_length_c                   7.309
_cell_volume                     204.221
_database_code_amcsd             0009708
_exptl_crystal_density_diffrn    2.703
_cod_original_formula_sum        'K3 Na S2 O8'
_cod_database_code               9007639
Structure of hazelwoodite (Ni3S2)
Parise, J. B.; Acta Crystallographica, Section B 36 (1980) 1179–1180; doi:10.1107/S0567740880005523

data_9007640
_publ_section_title
;
 Structure of hazelwoodite (Ni3S2)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1179
_journal_page_last               1180
_journal_paper_doi               10.1107/S0567740880005523
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni3 S2'
_chemical_name_mineral           Heazlewoodite
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'P 3* 2'
_symmetry_space_group_name_H-M   'R 3 2 :R'
_cell_angle_alpha                89.459
_cell_angle_beta                 89.459
_cell_angle_gamma                89.459
_cell_length_a                   4.0718
_cell_length_b                   4.0718
_cell_length_c                   4.0718
_cell_formula_units_Z            1
_cell_volume                     67.500
_database_code_amcsd             0009709
_exptl_crystal_density_diffrn    5.909
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               9007640
The structure of mooreite Note: Isotropic and anisotropic displacement factors taken from ICSD
Hill, R. J.; Acta Crystallographica, Section B 36 (1980) 1304–1311; doi:10.1107/S0567740880005985

data_9007641
_publ_section_title
;
 The structure of mooreite
 Note: Isotropic and anisotropic displacement factors taken from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1304
_journal_page_last               1311
_journal_paper_doi               10.1107/S0567740880005985
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        'Sterling Hill, New Jersey, USA'
_chemical_formula_sum            'H42 Mg9 Mn1.882 O42 S2 Zn4'
_chemical_name_mineral           Mooreite
_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                 92.69
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.147
_cell_length_b                   20.350
_cell_length_c                   8.202
_cell_volume                     1858.503
_database_code_amcsd             0009711
_exptl_crystal_density_diffrn    2.434
_cod_original_formula_sum        'Mg9 Zn4 Mn1.882 S2 O42 H42'
_cod_database_code               9007641
Tachyhydrite, dimagnesium calcium chloride 12-hydrate
Clark, J. R.; Evans, H. T.; Erd, R. C.; Acta Crystallographica, Section B 36 (1980) 2736–2739; doi:10.1107/S0567740880009818

data_9007642
_publ_section_title
;
 Tachyhydrite, dimagnesium calcium chloride 12-hydrate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2736
_journal_page_last               2739
_journal_paper_doi               10.1107/S0567740880009818
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca Cl6 H24 Mg2 O12'
_chemical_name_mineral           Tachyhydrite
_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_length_a                   10.136
_cell_length_b                   10.136
_cell_length_c                   17.318
_cell_formula_units_Z            3
_cell_volume                     1540.854
_database_code_amcsd             0009720
_exptl_crystal_density_diffrn    1.673
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca Cl6 Mg2 O12 H24'
_cod_database_code               9007642
Single-crystal refinement of the structure of carbon dioxide Sample: T = 150 K
Simon, A.; Peters, K.; Acta Crystallographica, Section B 36 (1980) 2750–2751; doi:10.1107/S0567740880009879

data_9007643
_publ_section_title
;
 Single-crystal refinement of the structure of carbon dioxide
 Sample: T = 150 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2750
_journal_page_last               2751
_journal_paper_doi               10.1107/S0567740880009879
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     CO2
_chemical_formula_sum            'C O2'
_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_length_a                   5.624
_cell_length_b                   5.624
_cell_length_c                   5.624
_cell_formula_units_Z            4
_cell_volume                     177.884
_database_code_amcsd             0009722
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.643
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9007643
_amcsd_formula_title             CO2
The structure of magnetite
Fleet, M. E.; Acta Crystallographica, Section B 37 (1981) 917–920; doi:10.1107/S0567740881004597

data_9007644
_publ_section_title
;
 The structure of magnetite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              917
_journal_page_last               920
_journal_paper_doi               10.1107/S0567740881004597
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_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                   8.3941
_cell_length_b                   8.3941
_cell_length_c                   8.3941
_cell_formula_units_Z            8
_cell_volume                     591.456
_database_code_amcsd             0009740
_exptl_crystal_density_diffrn    5.200
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9007644
The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6) Note: anisotropic displacement factors are from ICSD Note: B(2,2) for C2 changed to reproduce Biso and make positive definite
Coda, A.; Della Giusta, A.; Tazzoli, V.; Acta Crystallographica, Section B 37 (1981) 1496–1500; doi:10.1107/S0567740881006432

data_9007645
_publ_section_title
;
 The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6)
 Note: anisotropic displacement factors are from ICSD
 Note: B(2,2) for C2 changed to reproduce Biso and make positive definite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1496
_journal_page_last               1500
_journal_paper_doi               10.1107/S0567740881006432
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'C3 H10 Ca Na2 O16 U'
_chemical_name_mineral           Andersonite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   17.902
_cell_length_b                   17.902
_cell_length_c                   23.734
_cell_volume                     6587.258
_database_code_amcsd             0009746
_exptl_crystal_density_diffrn    2.841
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na2 Ca U C3 O16 H10'
_cod_database_code               9007645
Symmetry and cation displacements in hollandites: structure refinements of hollandite, cryptomelane and priderite Note: Anisotropic displacement factors from ICSD
Post, J. E.; Von Dreele, R. B.; Buseck, P. R.; Acta Crystallographica, Section B 38 (1982) 1056–1065; doi:10.1107/S0567740882004968

data_9007646
_publ_section_title
;
 Symmetry and cation displacements in hollandites:
 structure refinements of hollandite, cryptomelane and priderite
 Note: Anisotropic displacement factors from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1056
_journal_page_last               1065
_journal_paper_doi               10.1107/S0567740882004968
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        'West Kimberley, Australia'
_chemical_formula_sum            'Ba0.1 Fe0.52 K0.66 Mg0.12 Na0.02 O8 Ti3.36'
_chemical_name_mineral           Priderite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.139
_cell_length_b                   10.139
_cell_length_c                   2.9664
_cell_formula_units_Z            2
_cell_volume                     304.944
_database_code_amcsd             0009757
_exptl_crystal_density_diffrn    3.930
_cod_original_formula_sum        'K.66 Ba.1 Na.02 (Ti3.36 Fe.52 Mg.12) O8'
_cod_database_code               9007646
Symmetry and cation displacements in hollandites: structure refinements of hollandite, cryptomelane and priderite Note: -1M polytype Note: Anisotropic displacement factors from ICSD
Post, J. E.; Von Dreele, R. B.; Buseck, P. R.; Acta Crystallographica, Section B 38 (1982) 1056–1065; doi:10.1107/S0567740882004968

data_9007647
_publ_section_title
;
 Symmetry and cation displacements in hollandites:
 structure refinements of hollandite, cryptomelane and priderite
 Note: -1M polytype
 Note: Anisotropic displacement factors from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1056
_journal_page_last               1065
_journal_paper_doi               10.1107/S0567740882004968
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        'Chindwara, India'
_chemical_formula_sum            'Al0.08 Fe0.16 K0.65 Mn3.76 Na0.11 O8 Sr0.08'
_chemical_name_mineral           Cryptomelane
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.95
_cell_angle_gamma                90
_cell_length_a                   9.956
_cell_length_b                   2.8705
_cell_length_c                   9.706
_cell_formula_units_Z            2
_cell_volume                     277.347
_database_code_amcsd             0009758
_exptl_crystal_density_diffrn    4.558
_cod_original_formula_sum        'K.65 Na.11 Sr.08 Mn3.76 Fe.16 Al.08 O8'
_cod_database_code               9007647
Symmetry and cation displacements in hollandites: structure refinements of hollandite, cryptomelane and priderite Note: Anisotropic displacement factors from ICSD
Post, J. E.; Von Dreele, R. B.; Buseck, P. R.; Acta Crystallographica, Section B 38 (1982) 1056–1065; doi:10.1107/S0567740882004968

data_9007648
_publ_section_title
;
 Symmetry and cation displacements in hollandites:
 structure refinements of hollandite, cryptomelane and priderite
 Note: Anisotropic displacement factors from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1056
_journal_page_last               1065
_journal_paper_doi               10.1107/S0567740882004968
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        'Stuor Njuoskes, Sweden'
_chemical_formula_sum            'Al0.12 Ba0.34 Fe0.64 Mn3.24 O8 Pb0.08'
_chemical_name_mineral           Hollandite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.03
_cell_angle_gamma                90
_cell_length_a                   10.026
_cell_length_b                   2.8782
_cell_length_c                   9.729
_cell_formula_units_Z            2
_cell_volume                     280.703
_database_code_amcsd             0009759
_exptl_crystal_density_diffrn    4.830
_cod_original_formula_sum        'Ba.34 Pb.08 Mn3.24 Fe.64 Al.12 O8'
_cod_database_code               9007648
Structure of the oxyapatite NaY9(SiO4)6O2 Note: apatite structure
Gunawardane, R. P.; Howie, R. A.; Glasser, F. P.; Acta Crystallographica, Section B 38 (1982) 1564–1566; doi:10.1107/S0567740882006396

data_9007649
_publ_section_title
;
 Structure of the oxyapatite NaY9(SiO4)6O2
 Note: apatite structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1564
_journal_page_last               1566
_journal_paper_doi               10.1107/S0567740882006396
_journal_volume                  38
_journal_year                    1982
_chemical_formula_structural     NaY9(SiO4)6O2
_chemical_formula_sum            'Na0.5 O13 Si3 Y4.5'
_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                   9.334
_cell_length_b                   9.334
_cell_length_c                   6.759
_cell_formula_units_Z            2
_cell_volume                     509.975
_database_code_amcsd             0009765
_exptl_crystal_density_diffrn    4.583
_cod_original_formula_sum        'Na.5 Y4.5 Si3 O13'
_cod_database_code               9007649
_amcsd_formula_title             NaY9(SiO4)6O2