LMucko/crystallography-open-database huggingface dataset:
Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route
Solano, E.; Frontera, C.; Puig, T.; Obradors, X.; Ricart, S.; Ros, J.; Journal of Applied Crystallography 47 (2014) 414–420; doi:

data_9017493
_publ_section_title
;
 Neutron and X-ray diffraction study of ferrite nanocrystals obtained by
 microwave-assisted growth. A structural comparison with the
 thermal synthetic route
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              414
_journal_page_last               420
_journal_volume                  47
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2.645 O3.99'
_chemical_name_mineral           Maghemite
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 3 2'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3364
_cell_length_b                   8.3364
_cell_length_c                   8.3364
_cell_formula_units_Z            8
_cell_volume                     579.343
_database_code_amcsd             0020517
_exptl_crystal_density_diffrn    4.851
_cod_data_source_file            inputs/fixed/downloads/15/15799.cif
_cod_data_source_block           15799
_cod_database_code               9017493
The precision determination of lattice constants by the powder and rotation crystal methods and applications Sample: at T = 25 C
Straumanis, M. E.; Journal of Applied Physics 20 (1949) 726–734; doi:

data_9017494
_publ_section_title
;
 The precision determination of lattice constants by the powder and rotation
 crystal methods and applications
 Sample: at T = 25 C
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              726
_journal_page_last               734
_journal_volume                  20
_journal_year                    1949
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sn
_chemical_name_mineral           Tin
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.81970
_cell_length_b                   5.81970
_cell_length_c                   5.81970
_cell_formula_units_Z            4
_cell_volume                     197.107
_database_code_amcsd             0012875
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    4.000
_cod_data_source_file            inputs/fixed/downloads/15/15804.cif
_cod_data_source_block           15804
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9017494
The precision determination of lattice constants by the powder and rotation crystal methods and applications Sample: at T = 25 C
Straumanis, M. E.; Journal of Applied Physics 20 (1949) 726–734; doi:

data_9017495
_publ_section_title
;
 The precision determination of lattice constants by the powder and rotation
 crystal methods and applications
 Sample: at T = 25 C
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              726
_journal_page_last               734
_journal_volume                  20
_journal_year                    1949
_chemical_compound_source        Synthetic
_chemical_formula_sum            Bi
_chemical_name_mineral           Bismuth
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.53674
_cell_length_b                   4.53674
_cell_length_c                   5.19983
_cell_formula_units_Z            2
_cell_volume                     92.685
_database_code_amcsd             0012876
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    7.488
_cod_data_source_file            inputs/fixed/downloads/15/15805.cif
_cod_data_source_block           15805
_cod_database_code               9017495
Single-crystal X-ray diffraction study of beta-fluorine Note: T = 50 K Note: beta phase, stable between T = 45.55 K & 53.54 K
Jordan, T. H.; Streib, W. E.; Lipscomb, W. N.; Journal of Chemical Physics 41 (1964) 760–764; doi:10.1063/1.1725957

data_9017496
_publ_section_title
;
 Single-crystal X-ray diffraction study of beta-fluorine
 Note: T = 50 K
 Note: beta phase, stable between T = 45.55 K & 53.54 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              760
_journal_page_last               764
_journal_paper_doi               10.1063/1.1725957
_journal_volume                  41
_journal_year                    1964
_chemical_compound_source        Synthetic
_chemical_formula_sum            F
_chemical_name_mineral           Fluorine
_chemical_name_systematic        Fluorine
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.67
_cell_length_b                   6.67
_cell_length_c                   6.67
_cell_volume                     296.741
_diffrn_ambient_temperature      50
_exptl_crystal_density_diffrn    0.851
_cod_duplicate_entry             9012465
_cod_data_source_file            inputs/fixed/downloads/15/15970.cif
_cod_data_source_block           15970
_cod_original_sg_symbol_H-M      'P m 3 n'
_cod_database_code               9017496
Crystal structure and optical properties of (CH3)2NH2CuCl3
Willett, R. D.; Journal of Chemical Physics 44 (1966) 39–42; doi:

data_9017497
_publ_section_title
;
 Crystal structure and optical properties of (CH3)2NH2CuCl3
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              39
_journal_page_last               42
_journal_volume                  44
_journal_year                    1966
_chemical_formula_sum            'C2 Cl3 Cu N'
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.5
_cell_angle_gamma                90
_cell_length_a                   12.09
_cell_length_b                   8.63
_cell_length_c                   14.49
_cell_formula_units_Z            8
_cell_volume                     1498.905
_database_code_amcsd             0012976
_exptl_crystal_density_diffrn    1.843
_cod_data_source_file            inputs/fixed/downloads/15/15975.cif
_cod_data_source_block           15975
_cod_original_formula_sum        'Cu Cl3 N C2'
_cod_database_code               9017497
_amcsd_formula_title             (CH3)2NH2CuCl3
On the structure of high-pressure high-temperature eta-O2
Lundegaard, L. F.; Guillaume, C.; McMahon, M. I.; Gregoryanz, E.; Merlini, M.; Journal of Chemical Physics 130 (2009) –164516; doi:

data_9017498
_publ_section_title
;
 On the structure of high-pressure high-temperature eta-O2
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_last               164516
_journal_volume                  130
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O2'
_chemical_name_mineral           Oxygen
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.561
_cell_length_b                   2.561
_cell_length_c                   6.575
_cell_formula_units_Z            2
_cell_volume                     37.346
_database_code_amcsd             0020613
_exptl_crystal_density_diffrn    2.846
_cod_data_source_file            inputs/fixed/downloads/16/16025.cif
_cod_data_source_block           16025
_cod_depositor_comments
;

2024-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            O
_cod_database_code               9017498
Contribution to the crystallography of hydrotalcites: the crystal structures of woodallite and takovite Note: polytype 3R Note: calculated chemical formula differs from expected
Mills, S. J.; Whitfield, P. S.; Kampf, A. R.; Wilson, S. A.; Dipple, G. M.; Raudsepp, M.; Favreau, G.; Journal of Geosciences 58 (2012) 273–279; doi:

data_9017499
_publ_section_title
;
 Contribution to the crystallography of hydrotalcites:
 the crystal structures of woodallite and takovite
 Note: polytype 3R
 Note: calculated chemical formula differs from expected
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              273
_journal_page_last               279
_journal_volume                  58
_journal_year                    2012
_chemical_compound_source
'Agoudal mine, Bou Azzer district, Tazenakht, Morocco'
_chemical_formula_sum            'C0.34 H2 Al0.377 Ni0.623 O3.02'
_chemical_name_mineral           Takovite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.0290
_cell_length_b                   3.0290
_cell_length_c                   22.5995
_cell_formula_units_Z            3
_cell_volume                     179.568
_database_code_amcsd             0019806
_exptl_crystal_density_diffrn    2.806
_cod_data_source_file            inputs/fixed/downloads/16/16042.cif
_cod_data_source_block           16042
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Ni.623 Al.377) C.34 O3.02 H2'
_cod_database_code               9017499
Contribution to the crystallography of hydrotalcites: the crystal structures of woodallite and takovite Note: polytype 3R Note: calculated chemical formula differs from expected
Mills, S. J.; Whitfield, P. S.; Kampf, A. R.; Wilson, S. A.; Dipple, G. M.; Raudsepp, M.; Favreau, G.; Journal of Geosciences 58 (2012) 273–279; doi:

data_9017500
_publ_section_title
;
 Contribution to the crystallography of hydrotalcites:
 the crystal structures of woodallite and takovite
 Note: polytype 3R
 Note: calculated chemical formula differs from expected
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              273
_journal_page_last               279
_journal_volume                  58
_journal_year                    2012
_chemical_compound_source
'Mount Keith Nickel Mine, Western Australia, Australia'
_chemical_formula_sum
'C0.07 H2 Al0.039 Cl0.11 Cr0.124 Fe0.087 Mg0.75 O2.851'
_chemical_name_mineral           Woodallite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.10124
_cell_length_b                   3.10124
_cell_length_c                   23.6817
_cell_formula_units_Z            3
_cell_volume                     197.249
_database_code_amcsd             0019807
_exptl_crystal_density_diffrn    2.095
_cod_data_source_file            inputs/fixed/downloads/16/16043.cif
_cod_data_source_block           16043
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'(Mg.75 Cr.124 Al.039 Fe.087) O2.851 H2 C.07 Cl.11'
_cod_database_code               9017500
Bluelizardite, Na7(UO2)(SO4)4Cl(H2O)2, a new uranyl sulfate mineral from the Blue Lizard mine, San Juan County, Utah, USA
Plasil, J.; Kampf, A. R.; Kasatkin, A. V.; Marty, J.; Journal of Geosciences 59 (2014) 145–158; doi:

data_9017501
_publ_section_title
;
 Bluelizardite, Na7(UO2)(SO4)4Cl(H2O)2, a new uranyl sulfate mineral from the
 Blue Lizard mine, San Juan County, Utah, USA
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              145
_journal_page_last               158
_journal_volume                  59
_journal_year                    2014
_chemical_compound_source        'Blue Lizard mine, San Juan County, Utah, USA'
_chemical_formula_sum            'Cl0.94 H4 Na7 O20.06 S4 U'
_chemical_name_mineral           Bluelizardite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.913
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1507
_cell_length_b                   5.3469
_cell_length_c                   34.6711
_cell_volume                     3788.911
_database_code_amcsd             0020418
_exptl_crystal_density_diffrn    3.105
_cod_data_source_file            inputs/fixed/downloads/16/16044.cif
_cod_data_source_block           16044
_cod_original_formula_sum        'Na7 U S4 Cl.94 O20.06 H4'
_cod_database_code               9017501
Magnetic structure of iron(II) phosphate, sarcopside, Fe3(PO4)2 Sample: FE3(PO4)2 Note: T = 59.7 K
Warner, J. K.; Cheetham, A. K.; Nord, A. G.; Von Dreele, R. B.; Yethiraj, M.; Journal of Materials Chemistry 2 (1992) 191–196; doi:

data_9017502
_publ_section_title
;
 Magnetic structure of iron(II) phosphate, sarcopside, Fe3(PO4)2
 Sample: FE3(PO4)2
 Note: T = 59.7 K
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              191
_journal_page_last               196
_journal_volume                  2
_journal_year                    1992
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 O8 P2'
_chemical_name_mineral           Sarcopside
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.952
_cell_angle_gamma                90
_cell_length_a                   6.0186
_cell_length_b                   4.7768
_cell_length_c                   10.4192
_cell_formula_units_Z            2
_cell_volume                     299.507
_database_code_amcsd             0019809
_diffrn_ambient_temperature      59.7
_exptl_crystal_density_diffrn    3.964
_cod_data_source_file            inputs/fixed/downloads/16/16113.cif
_cod_data_source_block           16113
_cod_original_formula_sum        'Fe3 P2 O8'
_cod_database_code               9017502
Magnetic structure of iron(II) phosphate, sarcopside, Fe3(PO4)2 Sample: FE3(PO4)2 Note: T = 10.1 K
Warner, J. K.; Cheetham, A. K.; Nord, A. G.; Von Dreele, R. B.; Yethiraj, M.; Journal of Materials Chemistry 2 (1992) 191–196; doi:

data_9017503
_publ_section_title
;
 Magnetic structure of iron(II) phosphate, sarcopside, Fe3(PO4)2
 Sample: FE3(PO4)2
 Note: T = 10.1 K
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              191
_journal_page_last               196
_journal_volume                  2
_journal_year                    1992
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 O8 P2'
_chemical_name_mineral           Sarcopside
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.944
_cell_angle_gamma                90
_cell_length_a                   6.01037
_cell_length_b                   4.7727
_cell_length_c                   10.4052
_cell_formula_units_Z            2
_cell_volume                     298.440
_database_code_amcsd             0019810
_diffrn_ambient_temperature      10.1
_exptl_crystal_density_diffrn    3.978
_cod_data_source_file            inputs/fixed/downloads/16/16114.cif
_cod_data_source_block           16114
_cod_original_formula_sum        'Fe3 P2 O8'
_cod_database_code               9017503
Adachiite, a Si-poor member of the tourmaline supergroup from the Kiura mine, Oita Prefecture, Japan
Nishio-Hamane D; Minakawa, T.; Yamaura, J.; Oyama, T.; Ohnishi, M.; Shimobayashi, N.; Journal of Mineralogical and Petrological Sciences 109 (2014) 74–78; doi:

data_9017504
_publ_section_title
;
 Adachiite, a Si-poor member of the tourmaline supergroup from the Kiura mine,
 Oita Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              74
_journal_page_last               78
_journal_volume                  109
_journal_year                    2014
_chemical_compound_source
'Kiura mine, Saiki City, Oita Prefecture, Japan'
_chemical_formula_sum
'Al7.47 B3 Ca0.62 Fe1.72 H4 Mg0.6 Na0.28 O31 Si5.15 Ti0.06'
_chemical_name_mineral           Adachiite
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.9290
_cell_length_b                   15.9290
_cell_length_c                   7.1830
_cell_formula_units_Z            3
_cell_volume                     1578.387
_database_code_amcsd             0020449
_exptl_crystal_density_diffrn    3.230
_cod_data_source_file            inputs/fixed/downloads/16/16199.cif
_cod_data_source_block           16199
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.62 Na.28 Fe1.72 Al7.47 Mg.6 Ti.06 Si5.15 B3 O31 H4'
_cod_database_code               9017504
Modelling the silica glass structure by the Rietveld method Note: model for amorphous silica based on cristobalite-type topology
Le Bail, A.; Journal of Non-Crystalline Solids 183 (1995) 39–42; doi:

data_9017505
_publ_section_title
;
 Modelling the silica glass structure by the Rietveld method
 Note: model for amorphous silica based on cristobalite-type topology
;
_journal_name_full               'Journal of Non-Crystalline Solids'
_journal_page_first              39
_journal_page_last               42
_journal_volume                  183
_journal_year                    1995
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.22
_cell_length_b                   7.09
_cell_length_c                   7.30
_cell_formula_units_Z            8
_cell_volume                     373.686
_database_code_amcsd             0020708
_exptl_crystal_density_diffrn    2.136
_cod_data_source_file            inputs/fixed/downloads/16/16204.cif
_cod_data_source_block           16204
_cod_original_formula_sum        'Si O2'
_cod_database_code               9017505
Structural studies of beta-O2 under pressure
Uemura, E.; Akahama, Y.; Kawamura, H.; Bihan, T. L.; Shobu, T.; Noda, Y.; Shimomura, O.; Journal of Physics: Condensed Matter 14 (2002) 10423–10428; doi:

data_9017506
_publ_section_title
;
 Structural studies of beta-O2 under pressure
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              10423
_journal_page_last               10428
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O2'
_chemical_name_mineral           Oxygen
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.826
_cell_length_b                   2.826
_cell_length_c                   10.160
_cell_formula_units_Z            3
_cell_volume                     70.270
_database_code_amcsd             0020614
_exptl_crystal_density_diffrn    2.268
_cod_data_source_file            inputs/fixed/downloads/16/16408.cif
_cod_data_source_block           16408
_cod_depositor_comments
;

2024-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            O
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9017506
The crystal structure and density of beta-rhombohedral boron Note: beta-phase
Slack, G. A.; Hejna, C. I.; Garbauskas, M. F.; Kasper, J. S.; Journal of Solid State Chemistry 76 (1988) 52–63; doi:

data_9017507
_publ_section_title
;
 The crystal structure and density of beta-rhombohedral boron
 Note: beta-phase
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              52
_journal_page_last               63
_journal_volume                  76
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            B
_chemical_name_mineral           Boron
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.932
_cell_length_b                   10.932
_cell_length_c                   23.819
_cell_formula_units_Z            324
_cell_volume                     2465.207
_database_code_amcsd             0020598
_exptl_crystal_density_diffrn    2.335
_cod_data_source_file            inputs/fixed/downloads/16/16862.cif
_cod_data_source_block           16862
_cod_depositor_comments
;

2024-06-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            B35.62
_cod_original_formula_units_Z            9
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9017507