LMucko/crystallography-open-database huggingface dataset:
Magnetic structures of cubic FeGe studied by small-angle neutron scattering
Lebech, B.; Bernhard, J.; Freltoft, T.; Journal of Physics: Condensed Matter 1 (1989) 6105–6122; doi:10.1088/0953-8984/1/35/010

data_9013998
_publ_section_title
;
 Magnetic structures of cubic FeGe studied by small-angle neutron scattering
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              6105
_journal_page_last               6122
_journal_paper_doi               10.1088/0953-8984/1/35/010
_journal_volume                  1
_journal_year                    1989
_chemical_formula_sum            'Mn Si'
_chemical_name_mineral           Brownleeite
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.558
_cell_length_b                   4.558
_cell_length_c                   4.558
_cell_formula_units_Z            4
_cell_volume                     94.694
_database_code_amcsd             0013254
_exptl_crystal_density_diffrn    5.824
_cod_database_code               9013998
Chenite, Pb4Cu(SO4)2(OH)6, from Susanna mine, Leadhills, Scotland. Note: Crystal is from the Paar et al (1986) mineral description paper
Mereiter, K.; Private communication 0 (2009) 0–0; doi:

data_9014000
_publ_section_title
;
 Chenite, Pb4Cu(SO4)2(OH)6, from Susanna mine, Leadhills, Scotland.
 Note: Crystal is from the Paar et al (1986) mineral description paper
;
_journal_name_full               'Private communication'
_journal_page_first              0
_journal_page_last               0
_journal_volume                  0
_journal_year                    2009
_chemical_compound_source        'Susanna mine, Leadhills, Scotland'
_chemical_formula_structural     Pb4Cu(SO4)2(OH)6
_chemical_formula_sum            'Cu H6 O14 Pb4 S2'
_chemical_name_mineral           Chenite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.994
_cell_angle_beta                 97.765
_cell_angle_gamma                100.426
_cell_formula_units_Z            1
_cell_length_a                   5.7960
_cell_length_b                   7.9471
_cell_length_c                   7.9836
_cell_volume                     326.939
_database_code_amcsd             0015326
_exptl_crystal_density_diffrn    6.026
_cod_original_formula_sum        'Pb4 Cu S2 O14 H6'
_cod_database_code               9014000
Crystal structure of vanadinite: refinement of anisotropic displacement parameters Locality: Mibladen, Morocco
Laufek, F.; Skala, R.; Haloda, J.; Cisarova, I.; Journal of the Czech Geological Society 51 (2006) 271–275; doi:

data_9014002
_publ_section_title
;Crystal structure of vanadinite: refinement of anisotropic displacement
 parameters Locality: Mibladen, Morocco
;
_journal_name_full               'Journal of the Czech Geological Society'
_journal_page_first              271
_journal_page_last               275
_journal_volume                  51
_journal_year                    2006
_chemical_compound_source        'Mibladen, Morocco'
_chemical_formula_structural     Pb5(VO4)3Cl
_chemical_formula_sum            'Cl O12 Pb5 V3'
_chemical_name_mineral           Vanadinite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2990
_cell_length_b                   10.2990
_cell_length_c                   7.3080
_cell_formula_units_Z            2
_cell_volume                     671.304
_database_code_amcsd             0014110
_exptl_crystal_density_diffrn    7.007
_cod_original_formula_sum        'Pb5 V3 O12 Cl'
_cod_database_code               9014002
The carbon allotrope hexagonite and its potential synthesis from cold compression of carbon nanotubes
Bucknum, M. J.; Castro, E. A.; Journal of Chemical Theory and Computation 2 (2006) 775–781; doi:10.1021/ct060003n

data_9014004
_publ_section_title
;
 The carbon allotrope hexagonite and its potential
 synthesis from cold compression of carbon nanotubes
;
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              775
_journal_page_last               781
_journal_paper_doi               10.1021/ct060003n
_journal_volume                  2
_journal_year                    2006
_chemical_compound_source        'hypothetical structure'
_chemical_formula_sum            C
_chemical_name_mineral           Carbon
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.89
_cell_length_b                   4.89
_cell_length_c                   3.88
_cell_formula_units_Z            10
_cell_volume                     80.349
_database_code_amcsd             0013020
_exptl_crystal_density_diffrn    2.482
_cod_database_code               9014004
Effect of high pressure on the structure of AB3-type layered compounds
Cannon, F. C.; Materials Research Society Symposia Proceedings 22 (1984) 113–116; doi:

data_9014006
_publ_section_title
;
 Effect of high pressure on the structure of AB3-type layered compounds
;
_journal_name_full
'Materials Research Society Symposia Proceedings'
_journal_page_first              113
_journal_page_last               116
_journal_volume                  22
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni3 Sn'
_chemical_name_mineral           Nisnite
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.738
_cell_length_b                   3.738
_cell_length_c                   3.738
_cell_formula_units_Z            1
_cell_volume                     52.230
_database_code_amcsd             0014383
_exptl_crystal_density_diffrn    9.372
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_database_code               9014006
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104715
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'O3 Pb Sc0.5 Ta0.5'
_chemical_formula_weight         368.15
_chemical_name_common            PST
_chemical_name_systematic        'Lead Scandium Tantalate'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.08125(10)
_cell_length_b                   4.08125
_cell_length_c                   4.08125
_cell_measurement_pressure       0
_cell_measurement_temperature    298
_cell_volume                     67.9798(17)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST_0.00GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        67.980(5)
_cod_original_formula_sum        'O3 Pb1 Sc0.5 Ta0.5'
_cod_database_code               2104715
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104716
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'O3 Pb Sc0.5 Ta0.5'
_chemical_formula_weight         368.15
_chemical_name_common            PST
_chemical_name_systematic        'Lead Scandium Tantalate'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.08028(6)
_cell_length_b                   4.08028
_cell_length_c                   4.08028
_cell_measurement_pressure       130000
_cell_measurement_temperature    298
_cell_volume                     67.9313(10)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST_0.13GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        67.931(3)
_cod_original_formula_sum        'O3 Pb1 Sc0.5 Ta0.5'
_cod_database_code               2104716
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104717
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'O3 Pb Sc0.5 Ta0.5'
_chemical_formula_weight         368.15
_chemical_name_common            PST
_chemical_name_systematic        'Lead Scandium Tantalate'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.07639(11)
_cell_length_b                   4.07639
_cell_length_c                   4.07639
_cell_measurement_pressure       400000
_cell_measurement_temperature    298
_cell_volume                     67.7372(18)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST_0.40GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        67.737(5)
_cod_original_formula_sum        'O3 Pb1 Sc0.5 Ta0.5'
_cod_database_code               2104717
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104718
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'O3 Pb Sc0.5 Ta0.5'
_chemical_formula_weight         368.15
_chemical_name_common            PST
_chemical_name_systematic        'Lead Scandium Tantalate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.7515(8)
_cell_length_b                   5.7515
_cell_length_c                   14.095(4)
_cell_measurement_pressure       1090000
_cell_measurement_temperature    298
_cell_volume                     403.79(13)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST_1.09GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        403.78(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'O3 Pb1 Sc0.5 Ta0.5'
_cod_database_code               2104718
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104719
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'O3 Pb Sc0.5 Ta0.5'
_chemical_formula_weight         368.15
_chemical_name_common            PST
_chemical_name_systematic        'Lead Scandium Tantalate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.7444(9)
_cell_length_b                   5.7444
_cell_length_c                   14.078(4)
_cell_measurement_pressure       1510000
_cell_measurement_temperature    298
_cell_volume                     402.31(13)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST_1.51GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        402.31(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'O3 Pb1 Sc0.5 Ta0.5'
_cod_database_code               2104719
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104720
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'O3 Pb Sc0.5 Ta0.5'
_chemical_formula_weight         368.15
_chemical_name_common            PST
_chemical_name_systematic        'Lead Scandium Tantalate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.7374(9)
_cell_length_b                   5.7374
_cell_length_c                   14.056(4)
_cell_measurement_pressure       1840000
_cell_measurement_temperature    298
_cell_volume                     400.70(13)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST_1.84GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        400.71(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'O3 Pb1 Sc0.5 Ta0.5'
_cod_database_code               2104720