LMucko/crystallography-open-database huggingface dataset:
The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds Locality: synthetic Note: displacement parameters from ICSD, Biso(H1) invented
Catti, M.; Ferraris, G.; Franchini-Angela M; Acta Crystallographica, Section B 33 (1977) 3449–3452; doi:10.1107/S0567740877011170

data_9011179
_publ_section_title
;The crystal structure of Na2HPO4*2H2O. Competition between coordination and
 hydrogen bonds Locality: synthetic Note: displacement parameters from ICSD,
 Biso(H1) invented
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3449
_journal_page_last               3452
_journal_paper_doi               10.1107/S0567740877011170
_journal_volume                  33
_journal_year                    1977
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H5 Na2 O6 P'
_chemical_name_mineral           Dorfmanite
_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_formula_units_Z            8
_cell_length_a                   16.8720
_cell_length_b                   10.359
_cell_length_c                   6.599
_cell_volume                     1153.354
_database_code_amcsd             0009612
_exptl_crystal_density_diffrn    2.050
_cod_original_formula_sum        'Na2 P O6 H5'
_cod_database_code               9011179
Refinement of aluminium orthoborate Sample: 0-50 degree reflections Note: calcite structure type
Vegas, A.; Cano, F. H.; Garcia-Blanco S; Acta Crystallographica, Section B 33 (1977) 3607–3609; doi:10.1107/S0567740877011650

data_9011180
_publ_section_title
;
 Refinement of aluminium orthoborate
 Sample: 0-50 degree reflections
 Note: calcite structure type
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3607
_journal_page_last               3609
_journal_paper_doi               10.1107/S0567740877011650
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     AlBO3
_chemical_formula_sum            'Al B O3'
_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                   4.4638
_cell_length_b                   4.4638
_cell_length_c                   13.745
_cell_formula_units_Z            6
_cell_volume                     237.184
_database_code_amcsd             0009614
_exptl_crystal_density_diffrn    3.604
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011180
Refinement of aluminium orthoborate Sample: 0-50 degree reflections, Al3+, O- Note: calcite structure type
Vegas, A.; Cano, F. H.; Garcia-Blanco S; Acta Crystallographica, Section B 33 (1977) 3607–3609; doi:10.1107/S0567740877011650

data_9011181
_publ_section_title
;
 Refinement of aluminium orthoborate
 Sample: 0-50 degree reflections, Al3+, O-
 Note: calcite structure type
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3607
_journal_page_last               3609
_journal_paper_doi               10.1107/S0567740877011650
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     AlBO3
_chemical_formula_sum            'Al B O3'
_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                   4.4638
_cell_length_b                   4.4638
_cell_length_c                   13.745
_cell_formula_units_Z            6
_cell_volume                     237.184
_database_code_amcsd             0009615
_exptl_crystal_density_diffrn    3.604
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011181
Refinement of aluminium orthoborate Sample: 0-30 degree reflections Note: calcite structure type
Vegas, A.; Cano, F. H.; Garcia-Blanco S; Acta Crystallographica, Section B 33 (1977) 3607–3609; doi:10.1107/S0567740877011650

data_9011182
_publ_section_title
;
 Refinement of aluminium orthoborate
 Sample: 0-30 degree reflections
 Note: calcite structure type
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3607
_journal_page_last               3609
_journal_paper_doi               10.1107/S0567740877011650
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     AlBO3
_chemical_formula_sum            'Al B O3'
_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                   4.4638
_cell_length_b                   4.4638
_cell_length_c                   13.745
_cell_formula_units_Z            6
_cell_volume                     237.184
_database_code_amcsd             0009616
_exptl_crystal_density_diffrn    3.604
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011182
Refinement of aluminium orthoborate Sample: 0-30 degree reflections, Al3+, O- Note: calcite structure type
Vegas, A.; Cano, F. H.; Garcia-Blanco S; Acta Crystallographica, Section B 33 (1977) 3607–3609; doi:10.1107/S0567740877011650

data_9011183
_publ_section_title
;
 Refinement of aluminium orthoborate
 Sample: 0-30 degree reflections, Al3+, O-
 Note: calcite structure type
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3607
_journal_page_last               3609
_journal_paper_doi               10.1107/S0567740877011650
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     AlBO3
_chemical_formula_sum            'Al B O3'
_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                   4.4638
_cell_length_b                   4.4638
_cell_length_c                   13.745
_cell_formula_units_Z            6
_cell_volume                     237.184
_database_code_amcsd             0009617
_exptl_crystal_density_diffrn    3.604
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011183
Refinement of aluminium orthoborate Sample: 30-50 degree reflections Note: calcite structure type
Vegas, A.; Cano, F. H.; Garcia-Blanco S; Acta Crystallographica, Section B 33 (1977) 3607–3609; doi:10.1107/S0567740877011650

data_9011184
_publ_section_title
;
 Refinement of aluminium orthoborate
 Sample: 30-50 degree reflections
 Note: calcite structure type
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3607
_journal_page_last               3609
_journal_paper_doi               10.1107/S0567740877011650
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     AlBO3
_chemical_formula_sum            'Al B O3'
_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                   4.4638
_cell_length_b                   4.4638
_cell_length_c                   13.745
_cell_formula_units_Z            6
_cell_volume                     237.184
_database_code_amcsd             0009618
_exptl_crystal_density_diffrn    3.604
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011184
Refinement of aluminium orthoborate Sample: 30-50 degree reflections, Al3+, O- Note: calcite structure type
Vegas, A.; Cano, F. H.; Garcia-Blanco S; Acta Crystallographica, Section B 33 (1977) 3607–3609; doi:10.1107/S0567740877011650

data_9011185
_publ_section_title
;
 Refinement of aluminium orthoborate
 Sample: 30-50 degree reflections, Al3+, O-
 Note: calcite structure type
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3607
_journal_page_last               3609
_journal_paper_doi               10.1107/S0567740877011650
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     AlBO3
_chemical_formula_sum            'Al B O3'
_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                   4.4638
_cell_length_b                   4.4638
_cell_length_c                   13.745
_cell_formula_units_Z            6
_cell_volume                     237.184
_database_code_amcsd             0009619
_exptl_crystal_density_diffrn    3.604
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011185
The crystal structure of synthetic lautarite, Ca(IO3)2 Note: Biso(O1) corrected
Ghose, S.; Wan, C.; Acta Crystallographica, Section B 34 (1978) 84–88; doi:10.1107/S0567740878002344

data_9011186
_publ_section_title
;
 The crystal structure of synthetic lautarite, Ca(IO3)2
 Note: Biso(O1) corrected
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              84
_journal_page_last               88
_journal_paper_doi               10.1107/S0567740878002344
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca I2 O6'
_chemical_name_mineral           Lautarite
_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                 106.35
_cell_angle_gamma                90
_cell_length_a                   7.1432
_cell_length_b                   11.297
_cell_length_c                   7.2804
_cell_formula_units_Z            4
_cell_volume                     563.746
_database_code_amcsd             0009623
_exptl_crystal_density_diffrn    4.594
_cod_database_code               9011186
Freudenbergite Note: anisoU's from ICSD
Ishiguro, T.; Tanaka, K.; Marumo, F.; Ismail, M. G. M. U.; Hirano, S.; Somiya, S.; Acta Crystallographica, Section B 34 (1978) 255–256; doi:10.1107/S0567740878002708

data_9011187
_publ_section_title
;
 Freudenbergite
 Note: anisoU's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              255
_journal_page_last               256
_journal_paper_doi               10.1107/S0567740878002708
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe Na O8 Ti3'
_chemical_name_mineral           Freudenbergite
_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                 107.16
_cell_angle_gamma                90
_cell_length_a                   12.267
_cell_length_b                   3.823
_cell_length_c                   6.483
_cell_formula_units_Z            2
_cell_volume                     290.497
_database_code_amcsd             0009624
_exptl_crystal_density_diffrn    4.007
_cod_original_formula_sum        'Na (Ti3 Fe) O8'
_cod_database_code               9011187
Ordering in olivenite-adamite solid solutions
Toman, K.; Acta Crystallographica, Section B 34 (1978) 715–721; doi:10.1107/S0567740878003933

data_9011188
_publ_section_title
;
 Ordering in olivenite-adamite solid solutions
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              715
_journal_page_last               721
_journal_paper_doi               10.1107/S0567740878003933
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        'Tsumeb, Southwest Africa'
_chemical_formula_sum            'As Cu0.86 H O5 Zn1.14'
_chemical_name_mineral           Zincolivenite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.50
_cell_length_b                   8.52
_cell_length_c                   5.99
_cell_volume                     433.796
_database_code_amcsd             0009626
_exptl_crystal_density_diffrn    4.366
_cod_original_formula_sum        'As Zn1.14 Cu.86 O5 H'
_cod_database_code               9011188
Sodium titanium silicate, Na2TiSiO5 Note: anisoU's from ICSD
Nyman, H.; O'Keeffe M; Bovin, J. O.; Acta Crystallographica, Section B 34 (1978) 905–906; doi:10.1107/S0567740878014594

data_9011189
_publ_section_title
;
 Sodium titanium silicate, Na2TiSiO5
 Note: anisoU's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              905
_journal_page_last               906
_journal_paper_doi               10.1107/S0567740878014594
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na2 O5 Si Ti'
_chemical_name_mineral           Natisite
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.480
_cell_length_b                   6.480
_cell_length_c                   5.107
_cell_formula_units_Z            2
_cell_volume                     214.445
_database_code_amcsd             0009628
_exptl_crystal_density_diffrn    3.127
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Na2 Ti Si O5'
_cod_database_code               9011189
Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample: T = -183 C
Glazer, A. M.; Mabud, S. A.; Acta Crystallographica, Section B 34 (1978) 1065–1070; doi:10.1107/S0567740878004938

data_9011190
_publ_section_title
;Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3 Locality: synthetic Sample: T = -183 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1065
_journal_page_last               1070
_journal_paper_doi               10.1107/S0567740878004938
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O3 Pb Ti'
_chemical_name_mineral           Macedonite
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.895
_cell_length_b                   3.895
_cell_length_c                   4.171
_cell_formula_units_Z            1
_cell_volume                     63.278
_database_code_amcsd             0009629
_diffrn_ambient_temperature      90.15
_exptl_crystal_density_diffrn    7.953
_cod_original_formula_sum        'Pb Ti O3'
_cod_database_code               9011190
Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample; T = -115 C
Glazer, A. M.; Mabud, S. A.; Acta Crystallographica, Section B 34 (1978) 1065–1070; doi:10.1107/S0567740878004938

data_9011191
_publ_section_title
;Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3 Locality: synthetic Sample; T = -115 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1065
_journal_page_last               1070
_journal_paper_doi               10.1107/S0567740878004938
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O3 Pb Ti'
_chemical_name_mineral           Macedonite
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.899
_cell_length_b                   3.899
_cell_length_c                   4.167
_cell_formula_units_Z            1
_cell_volume                     63.348
_database_code_amcsd             0009630
_diffrn_ambient_temperature      158.15
_exptl_crystal_density_diffrn    7.945
_cod_original_formula_sum        'Pb Ti O3'
_cod_database_code               9011191
Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample: T = 25 C
Glazer, A. M.; Mabud, S. A.; Acta Crystallographica, Section B 34 (1978) 1065–1070; doi:10.1107/S0567740878004938

data_9011192
_publ_section_title
;Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3 Locality: synthetic Sample: T = 25 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1065
_journal_page_last               1070
_journal_paper_doi               10.1107/S0567740878004938
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O3 Pb Ti'
_chemical_name_mineral           Macedonite
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.905
_cell_length_b                   3.905
_cell_length_c                   4.156
_cell_formula_units_Z            1
_cell_volume                     63.375
_database_code_amcsd             0009631
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    7.941
_cod_original_formula_sum        'Pb Ti O3'
_cod_database_code               9011192
Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample: T = 550 C
Glazer, A. M.; Mabud, S. A.; Acta Crystallographica, Section B 34 (1978) 1065–1070; doi:10.1107/S0567740878004938

data_9011193
_publ_section_title
;Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3 Locality: synthetic Sample: T = 550 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1065
_journal_page_last               1070
_journal_paper_doi               10.1107/S0567740878004938
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O3 Pb Ti'
_chemical_name_mineral           Macedonite
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.97
_cell_length_b                   3.97
_cell_length_c                   3.97
_cell_formula_units_Z            1
_cell_volume                     62.571
_database_code_amcsd             0009632
_diffrn_ambient_temperature      823.15
_exptl_crystal_density_diffrn    8.043
_cod_original_formula_sum        'Pb Ti O3'
_cod_database_code               9011193
Uranyl selenite and uranyl tellurite
Loopstra, B. O.; Brandenburg, N. P.; Acta Crystallographica, Section B 34 (1978) 1335–1337; doi:10.1107/S056774087800549X

data_9011194
_publ_section_title
;
 Uranyl selenite and uranyl tellurite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1335
_journal_page_last               1337
_journal_paper_doi               10.1107/S056774087800549X
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O5 Te U'
_chemical_name_mineral           Schmitterite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.363
_cell_length_b                   10.161
_cell_length_c                   7.862
_cell_formula_units_Z            4
_cell_volume                     428.427
_database_code_amcsd             0009637
_exptl_crystal_density_diffrn    6.909
_cod_original_formula_sum        'U Te O5'
_cod_database_code               9011194
Uranyl selenite and uranyl tellurite
Loopstra, B. O.; Brandenburg, N. P.; Acta Crystallographica, Section B 34 (1978) 1335–1337; doi:10.1107/S056774087800549X

data_9011195
_publ_section_title
;
 Uranyl selenite and uranyl tellurite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1335
_journal_page_last               1337
_journal_paper_doi               10.1107/S056774087800549X
_journal_volume                  34
_journal_year                    1978
_chemical_formula_structural     UO2SeO3
_chemical_formula_sum            'O5 Se U'
_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                 93.45
_cell_angle_gamma                90
_cell_length_a                   5.408
_cell_length_b                   9.278
_cell_length_c                   4.2545
_cell_formula_units_Z            2
_cell_volume                     213.084
_database_code_amcsd             0009638
_exptl_crystal_density_diffrn    6.187
_cod_original_formula_sum        'U Se O5'
_cod_database_code               9011195
_amcsd_formula_title             UO2SeO3
Crystal structure of oxide-chalcogenide. I.The crystal stucture of sarabauite CaSb10O10S6 Locality: Sarabau mine, Sarawak, Malaysia
Nakai, I.; Nagashima, K.; Koto, K.; Morimoto, N.; Acta Crystallographica, Section B 34 (1978) 3569–3572; doi:10.1107/S0567740878011619

data_9011196
_publ_section_title
;Crystal structure of oxide-chalcogenide. I.The crystal stucture of sarabauite
 CaSb10O10S6 Locality: Sarabau mine, Sarawak, Malaysia
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3569
_journal_page_last               3572
_journal_paper_doi               10.1107/S0567740878011619
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        'Sarabau mine, Sarawak, Malaysia'
_chemical_formula_sum            'Ca O10 S6 Sb10'
_chemical_name_mineral           Sarabauite
_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                 117.58
_cell_angle_gamma                90
_cell_length_a                   25.37
_cell_length_b                   5.654
_cell_length_c                   16.87
_cell_formula_units_Z            4
_cell_volume                     2144.885
_database_code_amcsd             0009650
_exptl_crystal_density_diffrn    4.986
_cod_original_formula_sum        'Ca Sb10 O10 S6'
_cod_database_code               9011196