LMucko/crystallography-open-database huggingface dataset:
An interpretation of the structures of alkaline earth chlorides in terms of interionic forces
Busing, W.R.; Transactions of the American Crystallographic Association 6 (1970) 57–72; doi:

data_1534338
_publ_section_title
;
 An interpretation of the structures of alkaline earth chlorides in terms
 of interionic forces
;
_journal_name_full
'Transactions of the American Crystallographic Association'
_journal_page_first              57
_journal_page_last               72
_journal_volume                  6
_journal_year                    1970
_chemical_formula_sum            'Cl2 Mg'
_chemical_name_systematic        'Mg Cl2'
_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            3
_cell_length_a                   3.595
_cell_length_b                   3.595
_cell_length_c                   17.59
_cell_volume                     196.877
_citation_journal_id_ASTM        TACAAH
_cod_data_source_file            Busing_TACAAH_1970_1117.cif
_cod_data_source_block           Cl2Mg1
_cod_original_cell_volume        196.8767
_cod_original_formula_sum        'Cl2 Mg1'
_cod_database_code               1534338
The Crystal Structure of Tellurium Tetrachloride
Buss, B.; Krebs, B.; Inorganic Chemistry 10 (1971) 2795–2800; doi:

data_4344202
_publ_section_title
;
 The Crystal Structure of Tellurium Tetrachloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2795
_journal_page_last               2800
_journal_volume                  10
_journal_year                    1971
_chemical_formula_sum            'Cl4 Te'
_chemical_name_systematic        'Te Cl4'
_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                 116.82
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.076
_cell_length_b                   10.404
_cell_length_c                   15.252
_cell_volume                     2418.169
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Buss_INOCAJ_1971_1058.cif
_cod_data_source_block           Cl4Te1
_cod_original_formula_sum        'Cl4 Te1'
_cod_database_code               4344202
The crystal structure of diaboleite, Pb2 Cu (O H)4 Cl2
Bystroem, A.; Wilhelmi, K.A.; Arkiv foer Kemi 2 (1950) 397–404; doi:

data_1534339
_publ_section_title
;
 The crystal structure of diaboleite, Pb2 Cu (O H)4 Cl2
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              397
_journal_page_last               404
_journal_volume                  2
_journal_year                    1950
_chemical_formula_sum            'Cl2 Cu H4 O4 Pb2'
_chemical_name_systematic        'Pb2 Cu (O H)4 Cl2'
_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_formula_units_Z            1
_cell_length_a                   5.87
_cell_length_b                   5.87
_cell_length_c                   5.494
_cell_volume                     189.306
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Bystroem_ARKEAD_1950_230.cif
_cod_data_source_block           H4Cl2Cu1O4Pb2
_cod_original_cell_volume        189.3062
_cod_original_formula_sum        'H4 Cl2 Cu1 O4 Pb2'
_cod_database_code               1534339
The crystal structure of Cs Sb2 F7
Bystroem, A.; Wilhelmi, K.A.; Arkiv foer Kemi 3 (1951) 373–380; doi:

data_1534340
_publ_section_title
;
 The crystal structure of Cs Sb2 F7
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              373
_journal_page_last               380
_journal_volume                  3
_journal_year                    1951
_chemical_formula_sum            'Cs F7 Sb2'
_chemical_name_systematic        'Cs Sb2 F7'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.32
_cell_length_b                   6.89
_cell_length_c                   5.58
_cell_volume                     742.781
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Bystroem_ARKEAD_1951_234.cif
_cod_data_source_block           Cs1F7Sb2
_cod_original_cell_volume        742.7805
_cod_original_formula_sum        'Cs1 F7 Sb2'
_cod_database_code               1534340
The crystal structure of K2 Sb F5 and isomorphous compounds
Bystroem, A.; Wilhelmi, K.A.; Arkiv foer Kemi 3 (1951) 461–467; doi:

data_1534341
_publ_section_title
;
 The crystal structure of K2 Sb F5 and isomorphous compounds
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              461
_journal_page_last               467
_journal_volume                  3
_journal_year                    1951
_chemical_formula_sum            'F5 K2 Sb'
_chemical_name_systematic        'K2 (Sb F5)'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.244
_cell_length_b                   13.67
_cell_length_c                   6.491
_cell_volume                     554.042
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Bystroem_ARKEAD_1951_235.cif
_cod_data_source_block           F5K2Sb1
_cod_original_cell_volume        554.0424
_cod_original_formula_sum        'F5 K2 Sb1'
_cod_database_code               1534341
The crystal structure of K Sb F4
Bystroem, A.; Wilhelmi, K.A.; Baecklund, S.; Arkiv foer Kemi 4 (1952) 175–183; doi:

data_1534342
_publ_section_title
;
 The crystal structure of K Sb F4
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              175
_journal_page_last               183
_journal_volume                  4
_journal_year                    1952
_chemical_formula_sum            'F4 K Sb'
_chemical_name_systematic        'K (Sb F4)'
_space_group_IT_number           59
_symmetry_space_group_name_Hall  'P 2 2ab -1ab'
_symmetry_space_group_name_H-M   'P m m n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3
_cell_length_b                   11.57
_cell_length_c                   4.546
_cell_volume                     857.335
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Bystroem_ARKEAD_1952_236.cif
_cod_data_source_block           F4K1Sb1
_cod_original_cell_volume        857.3346
_cod_original_sg_symbol_Hall     '-P 2ab 2a (x-1/4,y-1/4,z)'
_cod_original_formula_sum        'F4 K1 Sb1'
_cod_database_code               1534342
The crystal structure of Na Sb F4
Bystroem, A.; Baecklund, S.; Wilhelmi, K.A.; Arkiv foer Kemi 6 (1953) 77–87; doi:

data_1534343
_publ_section_title
;
 The crystal structure of Na Sb F4
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              77
_journal_page_last               87
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'F4 Na Sb'
_chemical_name_systematic        'Na Sb F4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.1
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.06
_cell_length_b                   5.52
_cell_length_c                   8.56
_cell_volume                     379.870
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Bystroem_ARKEAD_1953_243.cif
_cod_data_source_block           F4Na1Sb1
_cod_original_cell_volume        379.8701
_cod_original_formula_sum        'F4 Na1 Sb1'
_cod_database_code               1534343
Etude cristallochimique comparee et conductivite ionique des deux varietes Li2 Te2 O5 alpha et beta
Cachau-Herreillat, D.; Norbert, A.; Philippot, E.; Maurin, M.; Journal of Solid State Chemistry 37 (1981) 352–361; doi:

data_1534344
_publ_section_title
;
 Etude cristallochimique comparee et conductivite ionique des deux
 varietes Li2 Te2 O5 alpha et beta
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              352
_journal_page_last               361
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'Li2 O5 Te2'
_chemical_name_systematic        'Li2 Te2 O5'
_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                 110.13
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.355
_cell_length_b                   4.702
_cell_length_c                   10.86
_cell_volume                     496.465
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Cachau-Herreillat_JSSCBI_1981_1339.cif
_cod_data_source_block           Li2O5Te2
_cod_original_cell_volume        496.4648
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1534344
Etude cristallochimique comparee et conductivite ionique des deux varietes Li2 Te2 O5 alpha et beta
Cachau-Herreillat, D.; Maurin, M.; Norbert, A.; Philippot, E.; Journal of Solid State Chemistry 37 (1981) 352–361; doi:

data_1534345
_publ_section_title
;
 Etude cristallochimique comparee et conductivite ionique des deux
 varietes Li2 Te2 O5 alpha et beta
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              352
_journal_page_last               361
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'Li2 O5 Te2'
_chemical_name_systematic        'Li2 Te2 O5'
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ac 2bc'
_symmetry_space_group_name_H-M   'P n a a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.194
_cell_length_b                   8.17
_cell_length_c                   24.165
_cell_volume                     1025.441
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Cachau-Herreillat_JSSCBI_1981_1340.cif
_cod_data_source_block           Li2O5Te2
_cod_original_sg_symbol_Hall     '-P 2ab 2ac (z,x,y)'
_cod_database_code               1534345
The crystal structure of alpha-Zn3 (P O4)2
Calvo, C.; Canadian Journal of Chemistry 43 (1965) 436–445; doi:

data_1534346
_publ_section_title
;
 The crystal structure of alpha-Zn3 (P O4)2
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              436
_journal_page_last               445
_journal_volume                  43
_journal_year                    1965
_chemical_formula_sum            'O8 P2 Zn3'
_chemical_name_systematic        'Zn3 (P O4)2'
_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                 105.13
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.14
_cell_length_b                   5.63
_cell_length_c                   15.04
_cell_volume                     665.364
_citation_journal_id_ASTM        CJCHAG
_cod_data_source_file            Calvo_CJCHAG_1965_1946.cif
_cod_data_source_block           O8P2Zn3
_cod_original_cell_volume        665.3639
_cod_database_code               1534346
A Refinement of the Crystal Structure of the Cadmium Sulfate (Cd S O4)3 (H2 O)8
Caminiti, R.; Johansson, G.; Acta Chemica Scandinavica, Series A: (28,1974-) 35 (1981) 451–455; doi:

data_1534347
_publ_section_title
;
 A Refinement of the Crystal Structure of the Cadmium Sulfate (Cd S O4)3
 (H2 O)8
;
_journal_name_full
'Acta Chemica Scandinavica, Series A: (28,1974-)'
_journal_page_first              451
_journal_page_last               455
_journal_volume                  35
_journal_year                    1981
_chemical_formula_sum            'Cd3 H16 O20 S3'
_chemical_name_systematic        '(Cd S O4)3 (H2 O)8'
_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                 97.39
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.818
_cell_length_b                   11.903
_cell_length_c                   9.468
_cell_volume                     1656.082
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            Caminiti_ACAPCT_1981_12.cif
_cod_data_source_block           H16Cd3O20S3
_cod_original_formula_sum        'H16 Cd3 O20 S3'
_cod_database_code               1534347
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 127–143; doi:10.1107/S2052520615005466

data_2310781
_publ_section_title
;
 Synergy between transmission electron microscopy and powder diffraction:
 application to modulated structures.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           DQ5010
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal Engineering
 and Materials
;
_journal_page_first              127
_journal_page_last               143
_journal_paper_doi               10.1107/S2052520615005466
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Bi0.195 Fe1.046 O2.633 Pb0.763'
_chemical_formula_weight         299.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_ssg_name            X2/m(\a0\g)00
_cell_angle_alpha                90
_cell_angle_beta                 92.209(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.92822(13)
_cell_length_b                   3.92661(10)
_cell_length_c                   4.05202(14)
_cell_measurement_temperature    900
_cell_modulation_dimension       1
_cell_volume                     62.454(3)
_diffrn_ambient_temperature      900
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.8857
_exptl_absorpt_coefficient_mu    0.005
_exptl_crystal_density_diffrn    7.9599
_exptl_crystal_F_000             127
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.600
_pd_meas_2theta_range_min        3.650
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159.95
_pd_proc_2theta_range_min        7.05
_pd_proc_ls_background_function  '7 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0360
_pd_proc_ls_prof_wR_expected     0.0195
_pd_proc_ls_prof_wR_factor       0.0464
_refine_ls_goodness_of_fit_all   2.38
_refine_ls_number_constraints    7
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0511
_refine_ls_shift/su_mean         0.0345
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0555
_refine_ls_wR_factor_gt          0.0554
_cod_data_source_file            dq5010sup2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_database_code               2310781
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 127–143; doi:10.1107/S2052520615005466

data_2310782
_publ_section_title
;
 Synergy between transmission electron microscopy and powder diffraction:
 application to modulated structures.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           DQ5010
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal Engineering
 and Materials
;
_journal_page_first              127
_journal_page_last               143
_journal_paper_doi               10.1107/S2052520615005466
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Bi0.292 Fe1.042 O2.675 Pb0.671'
_chemical_formula_weight         301
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_ssg_name            X2/m(\a0\g)00
_cell_angle_alpha                90
_cell_angle_beta                 91.913(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.92131(11)
_cell_length_b                   3.91951(9)
_cell_length_c                   4.09255(13)
_cell_measurement_temperature    900
_cell_modulation_dimension       1
_cell_volume                     62.866(3)
_diffrn_ambient_temperature      900
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.8857
_exptl_absorpt_coefficient_mu    0.005
_exptl_crystal_density_diffrn    7.9516
_exptl_crystal_F_000             128
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.600
_pd_meas_2theta_range_min        3.650
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159.95
_pd_proc_2theta_range_min        7.05
_pd_proc_ls_background_function  '7 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0376
_pd_proc_ls_prof_wR_expected     0.0198
_pd_proc_ls_prof_wR_factor       0.0478
_refine_ls_goodness_of_fit_all   2.41
_refine_ls_number_constraints    7
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0873
_refine_ls_shift/su_mean         0.0289
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0636
_refine_ls_wR_factor_gt          0.0636
_cod_data_source_file            dq5010sup3.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_database_code               2310782
Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.
Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 127–143; doi:10.1107/S2052520615005466

data_2310783
_publ_section_title
;
 Synergy between transmission electron microscopy and powder diffraction:
 application to modulated structures.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           DQ5010
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal Engineering
 and Materials
;
_journal_page_first              127
_journal_page_last               143
_journal_paper_doi               10.1107/S2052520615005466
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Bi0.428 Fe1.034 O2.736 Pb0.541'
_chemical_formula_weight         303.1
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_ssg_name            X2/m(\a0\g)00
_cell_angle_alpha                90
_cell_angle_beta                 91.554(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.91460(13)
_cell_length_b                   3.91271(10)
_cell_length_c                   4.13775(16)
_cell_measurement_temperature    900
_cell_modulation_dimension       1
_cell_volume                     63.353(4)
_diffrn_ambient_temperature      900
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.8857
_exptl_absorpt_coefficient_mu    0.005
_exptl_crystal_density_diffrn    7.9432
_exptl_crystal_F_000             129
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.600
_pd_meas_2theta_range_min        3.650
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159.95
_pd_proc_2theta_range_min        6.05
_pd_proc_ls_background_function  '7 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0358
_pd_proc_ls_prof_wR_expected     0.0218
_pd_proc_ls_prof_wR_factor       0.0450
_refine_ls_goodness_of_fit_all   2.06
_refine_ls_number_constraints    7
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0527
_refine_ls_shift/su_mean         0.0252
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0582
_refine_ls_wR_factor_gt          0.0581
_cod_data_source_file            dq5010sup4.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_database_code               2310783