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_2102282
_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     'Pb2.952 Ba0.048 P2 O8'
_chemical_formula_structural     '(Pb0.984 Ba0.016)3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.54
_chemical_name_common            'Ba-doped 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                 102.788(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.7881(15)
_cell_length_b                   5.5967(7)
_cell_length_c                   9.4441(9)
_cell_measurement_pressure       750000.
_cell_measurement_temperature    298
_cell_volume                     710.70(14)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S4P12_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 (189
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 (189
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        710.71(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102282
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_2102283
_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                   2.9003(7)
_cell_length_b                   2.9003
_cell_length_c                   2.8311
_cell_measurement_temperature    298
_cell_volume                     20.625(6)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102283
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_2102284
_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                   3.5507(10)
_cell_length_b                   3.5507
_cell_length_c                   3.5507
_cell_measurement_temperature    298
_cell_volume                     44.77(4)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102284
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_2102285
_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     'Pb2.952 Ba0.048 P2 O8'
_chemical_formula_structural     '(Pb0.984 Ba0.016)3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.54
_chemical_name_common            'Ba-doped 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                 103.126(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.7645(14)
_cell_length_b                   5.5059(7)
_cell_length_c                   9.4551(10)
_cell_measurement_pressure       1500000.
_cell_measurement_temperature    298
_cell_volume                     697.84(14)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S4P19MONO_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 (195
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 (195
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        697.83(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102285
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_2102286
_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                   2.9008(6)
_cell_length_b                   2.9008
_cell_length_c                   2.8295(10)
_cell_measurement_temperature    298
_cell_volume                     20.62(5)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102286
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_2102287
_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_sum            Ni
_chemical_formula_weight         58.71
_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                   3.5474(9)
_cell_length_b                   3.5474
_cell_length_c                   3.5474
_cell_volume                     44.64(4)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102287
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_2102288
_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     'Pb2.952 Ba0.048 P2 O8'
_chemical_formula_structural     '(Pb0.984 Ba0.016)3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.54
_chemical_name_common            'Ba-doped 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                   5.4624(2)
_cell_length_b                   5.4624
_cell_length_c                   20.0769(11)
_cell_measurement_pressure       1730000.
_cell_measurement_temperature    298
_cell_volume                     518.79(3)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S4P22_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 (361
time).

'_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 (361
time).

'_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        518.79(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               2102288
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_2102289
_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                   2.8987(5)
_cell_length_b                   2.8987
_cell_length_c                   2.8295(8)
_cell_measurement_temperature    298
_cell_volume                     20.589(4)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102289
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_2102290
_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                   3.5456(6)
_cell_length_b                   3.5456
_cell_length_c                   3.5456
_cell_measurement_temperature    298
_cell_volume                     44.57(3)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102290
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_2102291
_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     'Pb2.952 Ba0.048 P2 O8'
_chemical_formula_structural     '(Pb0.984 Ba0.016)3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.54
_chemical_name_common            'Ba-doped 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                   5.4415(3)
_cell_length_b                   5.44152
_cell_length_c                   20.0312(14)
_cell_measurement_pressure       2240000.
_cell_measurement_temperature    298
_cell_volume                     513.66(5)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S4P29_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 (362
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 (362
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_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               2102291
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_2102292
_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                   2.8982(6)
_cell_length_b                   2.8982
_cell_length_c                   2.8314(10)
_cell_measurement_temperature    298
_cell_volume                     20.596(5)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102292
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_2102293
_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                   3.5442(8)
_cell_length_b                   3.5442
_cell_length_c                   3.5442
_cell_measurement_temperature    298
_cell_volume                     44.52(3)
_cod_data_source_file            ws5002.cif
_cod_database_code               2102293