LMucko/crystallography-open-database huggingface dataset:
The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction Note: neutron data, T = 12 K
Swaminathan, S.; Craven, B. M.; Acta Crystallographica, Section B 40 (1984) 300–306; doi:

data_9017318
_publ_section_title
;
 The crystal structure and molecular thermal motion of urea
 at 12, 60 and 123 K from neutron diffraction
 Note: neutron data, T = 12 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              300
_journal_page_last               306
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H4 N2 O'
_chemical_name_mineral           Urea
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.565
_cell_length_b                   5.565
_cell_length_c                   4.684
_cell_formula_units_Z            2
_cell_volume                     145.060
_database_code_amcsd             0020674
_diffrn_ambient_temperature      12
_exptl_crystal_density_diffrn    1.375
_cod_data_source_file            inputs/fixed/downloads/11/11355.cif
_cod_data_source_block           11355
_cod_database_code               9017318
Refinement of the trigonal structure of lanthanum trifluoride with neutron diffraction data Note: neutron data
Zalkin, A.; Templeton, D. H.; Acta Crystallographica, Section B 41 (1985) 91–93; doi:

data_9017319
_publ_section_title
;
 Refinement of the trigonal structure of lanthanum trifluoride
 with neutron diffraction data
 Note: neutron data
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              91
_journal_page_last               93
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F3 La'
_chemical_name_mineral           Fluocerite-(La)
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.185
_cell_length_b                   7.185
_cell_length_c                   7.351
_cell_formula_units_Z            6
_cell_volume                     328.648
_database_code_amcsd             0020644
_exptl_crystal_density_diffrn    5.939
_cod_data_source_file            inputs/fixed/downloads/11/11359.cif
_cod_data_source_block           11359
_cod_original_formula_sum        'La F3'
_cod_database_code               9017319
Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K
Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.; Acta Crystallographica, Section B 46 (1990) 830–832; doi:

data_9017320
_publ_section_title
;
 Oriental disorder in phenanthrene. Structure determination at 248, 295, 339
 and 344 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              830
_journal_page_last               832
_journal_volume                  46
_journal_year                    1990
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C14 H10'
_chemical_name_mineral           Ravatite
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.96
_cell_angle_gamma                90
_cell_length_a                   8.441
_cell_length_b                   6.140
_cell_length_c                   9.438
_cell_formula_units_Z            2
_cell_volume                     484.437
_database_code_amcsd             0009843
_exptl_crystal_density_diffrn    1.153
_cod_data_source_file            inputs/fixed/downloads/11/11413.cif
_cod_data_source_block           11413
_cod_depositor_comments
;

2024-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            C7
_cod_database_code               9017320
Structure and non-linear optical properties of KTiOAsO4
Mayo, S. C.; Thomas, P. A.; Teat, S. J.; Loiacono, G. M.; Loiacono, D. N.; Acta Crystallographica, Section B 50 (1994) 655–662; doi:

data_9017321
_publ_section_title
;
 Structure and non-linear optical properties of KTiOAsO4
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              655
_journal_page_last               662
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As K O5 Ti'
_chemical_name_mineral           Katiarsite
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.138
_cell_length_b                   6.582
_cell_length_c                   10.787
_cell_formula_units_Z            8
_cell_volume                     932.798
_database_code_amcsd             0020226
_exptl_crystal_density_diffrn    3.445
_cod_data_source_file            inputs/fixed/downloads/11/11460.cif
_cod_data_source_block           11460
_cod_original_formula_sum        'K Ti As O5'
_cod_database_code               9017321
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017322
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 298 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2055
_cell_length_b                   10.2055
_cell_length_c                   7.4483
_cell_formula_units_Z            2
_cell_volume                     671.825
_database_code_amcsd             0020315
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    7.321
_cod_data_source_file            inputs/fixed/downloads/11/11570.cif
_cod_data_source_block           11570
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017322
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017323
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 373 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2224
_cell_length_b                   10.2224
_cell_length_c                   7.4494
_cell_formula_units_Z            2
_cell_volume                     674.152
_database_code_amcsd             0020316
_diffrn_ambient_temperature      373
_exptl_crystal_density_diffrn    7.296
_cod_data_source_file            inputs/fixed/downloads/11/11571.cif
_cod_data_source_block           11571
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017323
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017324
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 423 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2323
_cell_length_b                   10.2323
_cell_length_c                   7.4533
_cell_formula_units_Z            2
_cell_volume                     675.812
_database_code_amcsd             0020317
_diffrn_ambient_temperature      423
_exptl_crystal_density_diffrn    7.278
_cod_data_source_file            inputs/fixed/downloads/11/11572.cif
_cod_data_source_block           11572
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017324
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017325
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 473 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2415
_cell_length_b                   10.2415
_cell_length_c                   7.4594
_cell_formula_units_Z            2
_cell_volume                     677.582
_database_code_amcsd             0020318
_diffrn_ambient_temperature      473
_exptl_crystal_density_diffrn    7.259
_cod_data_source_file            inputs/fixed/downloads/11/11573.cif
_cod_data_source_block           11573
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017325
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017326
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 298 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2055
_cell_length_b                   10.2055
_cell_length_c                   7.4483
_cell_formula_units_Z            2
_cell_volume                     671.825
_database_code_amcsd             0020319
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    7.321
_cod_data_source_file            inputs/fixed/downloads/11/11574.cif
_cod_data_source_block           11574
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017326
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 298 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017327
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 298 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2055
_cell_length_b                   10.2055
_cell_length_c                   7.4483
_cell_formula_units_Z            2
_cell_volume                     671.825
_database_code_amcsd             0020320
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    7.321
_cod_data_source_file            inputs/fixed/downloads/11/11575.cif
_cod_data_source_block           11575
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017327
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017328
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 373 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2224
_cell_length_b                   10.2224
_cell_length_c                   7.4494
_cell_formula_units_Z            2
_cell_volume                     674.152
_database_code_amcsd             0020321
_diffrn_ambient_temperature      373
_exptl_crystal_density_diffrn    7.296
_cod_data_source_file            inputs/fixed/downloads/11/11576.cif
_cod_data_source_block           11576
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017328
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 373 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017329
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 373 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2224
_cell_length_b                   10.2224
_cell_length_c                   7.4494
_cell_formula_units_Z            2
_cell_volume                     674.152
_database_code_amcsd             0020322
_diffrn_ambient_temperature      373
_exptl_crystal_density_diffrn    7.296
_cod_data_source_file            inputs/fixed/downloads/11/11577.cif
_cod_data_source_block           11577
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017329
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017330
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 423 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2323
_cell_length_b                   10.2323
_cell_length_c                   7.4533
_cell_formula_units_Z            2
_cell_volume                     675.812
_database_code_amcsd             0020323
_diffrn_ambient_temperature      423
_exptl_crystal_density_diffrn    7.278
_cod_data_source_file            inputs/fixed/downloads/11/11578.cif
_cod_data_source_block           11578
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017330
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 423 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017331
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 423 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2323
_cell_length_b                   10.2323
_cell_length_c                   7.4533
_cell_formula_units_Z            2
_cell_volume                     675.812
_database_code_amcsd             0020324
_diffrn_ambient_temperature      423
_exptl_crystal_density_diffrn    7.278
_cod_data_source_file            inputs/fixed/downloads/11/11579.cif
_cod_data_source_block           11579
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017331
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 Note: T = 473 K
Baikie, T.; Ferraris, C.; Klooster, W. T.; Madhavi, S.; Pramana, S. S.; Pring, A.; Schmidt, G.; White, T. J.; Acta Crystallographica, Section B 64 (2008) 34–41; doi:

data_9017332
_publ_section_title
;
 Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2
 Note: T = 473 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Cl0.74 O12.13 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2415
_cell_length_b                   10.2415
_cell_length_c                   7.4594
_cell_formula_units_Z            2
_cell_volume                     677.582
_database_code_amcsd             0020325
_diffrn_ambient_temperature      473
_exptl_crystal_density_diffrn    7.259
_cod_data_source_file            inputs/fixed/downloads/11/11580.cif
_cod_data_source_block           11580
_cod_original_formula_sum        'Pb5 As3 O12.13 Cl.74'
_cod_database_code               9017332