LMucko/crystallography-open-database huggingface dataset:
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102258
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'Pb3 P2 O8'
_chemical_formula_structural     'Pb3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.74
_chemical_name_common            'Lead phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.4614(2)
_cell_length_b                   5.46139
_cell_length_c                   20.0706(11)
_cell_measurement_pressure       1930000.
_cell_measurement_temperature    298
_cell_volume                     518.44(3)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S2P19D_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (356
times).

'_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 (50 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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 (356
times).

'_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 (50 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        518.44(4)
_cod_original_sg_symbol_Hall     -R32''-P3*2
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'O8.00 P2 Pb3.00'
_cod_database_code               2102258
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102259
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     WC
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_common            WC
_chemical_name_systematic        ' ?'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.8974(6)
_cell_length_b                   2.8974
_cell_length_c                   2.8295(10)
_cell_measurement_temperature    298
_cell_volume                     20.571(5)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102259
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102260
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     Ni
_chemical_formula_moiety         Ni
_chemical_formula_structural     Ni
_chemical_formula_sum            Ni
_chemical_formula_weight         58.71
_chemical_name_common            Nickel
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.5543(6)
_cell_length_b                   3.5543
_cell_length_c                   3.5543
_cell_measurement_temperature    298
_cell_volume                     44.90(2)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102260
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102261
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'Pb3 P2 O8'
_chemical_formula_structural     'Pb3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.74
_chemical_name_common            'Lead phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.358(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.8108(14)
_cell_length_b                   5.6952(7)
_cell_length_c                   9.4315(9)
_cell_measurement_pressure       100.
_cell_measurement_temperature    298
_cell_volume                     724.65(14)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S3P1_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (185
times).

'_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 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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 (185
times).

'_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 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        724.65(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102261
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102262
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     WC
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_common            WC
_chemical_name_systematic        ' ?'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.9017(9)
_cell_length_b                   2.9017
_cell_length_c                   2.8339(14)
_cell_measurement_temperature    298
_cell_volume                     20.664(8)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102262
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102263
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     Ni
_chemical_formula_moiety         Ni
_chemical_formula_structural     Ni
_chemical_formula_sum            Ni
_chemical_formula_weight         58.71
_chemical_name_common            Nickel
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.5439(11)
_cell_length_b                   3.5439
_cell_length_c                   3.5439
_cell_measurement_temperature    298
_cell_volume                     44.51(5)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102263
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102264
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'Pb3 P2 O8'
_chemical_formula_structural     'Pb3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.74
_chemical_name_common            'Lead phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.887(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.7849(18)
_cell_length_b                   5.5692(7)
_cell_length_c                   9.4445(10)
_cell_measurement_pressure       1000000.
_cell_measurement_temperature    298
_cell_volume                     706.80(16)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S3P2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (197
times).

'_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 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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 (197
times).

'_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 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        706.80(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102264
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102265
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     WC
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_common            WC
_chemical_name_systematic        ' ?'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.9030(9)
_cell_length_b                   2.903
_cell_length_c                   2.8315(14)
_cell_measurement_temperature    298
_cell_volume                     20.666(7)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102265
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102266
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     Ni
_chemical_formula_moiety         Ni
_chemical_formula_structural     Ni
_chemical_formula_sum            Ni
_chemical_formula_weight         58.71
_chemical_name_common            Nickel
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.5421(11)
_cell_length_b                   3.5421
_cell_length_c                   3.5421
_cell_measurement_temperature    298
_cell_volume                     44.44(5)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102266
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102267
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'Pb3 P2 O8'
_chemical_formula_structural     'Pb3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.74
_chemical_name_common            'Lead phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.4552(2)
_cell_length_b                   5.45515
_cell_length_c                   20.0656(13)
_cell_measurement_pressure       2270000.
_cell_measurement_temperature    298
_cell_volume                     517.13(4)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S3P3X0_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (339
times).

'_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 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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 (339
times).

'_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 (32 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -R32''-P3*2
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'O8.00 P2 Pb3.00'
_cod_database_code               2102267
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102268
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     WC
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_common            WC
_chemical_name_systematic        ' ?'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.8993(6)
_cell_length_b                   2.8993
_cell_length_c                   2.8314(10)
_cell_measurement_temperature    298
_cell_volume                     20.613(5)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102268
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102269
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     Ni
_chemical_formula_moiety         Ni
_chemical_formula_structural     Ni
_chemical_formula_sum            Ni
_chemical_formula_weight         58.71
_chemical_name_common            Nickel
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.5382(7)
_cell_length_b                   3.5382
_cell_length_c                   3.5382
_cell_measurement_temperature    298
_cell_volume                     44.294(9)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S3P3X0_phase_3
_cod_original_cell_volume        44.30(3)
_cod_database_code               2102269