LMucko/crystallography-open-database huggingface dataset:
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100640
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_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                   3.5359(25)
_cell_length_b                   3.5359
_cell_length_c                   3.5359
_cell_volume                     44.21(9)
_pd_block_id
2006-05-10T13:07|FE37145_phase3|Jens-Erik_Jorgensen||
_pd_phase_name                   'Ni phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100640
On the compression mechanism of FeF~3~
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100641
_publ_section_title
;
 On the compression mechanism of FeF~3~
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Fe1 F3'
_chemical_formula_structural     'Fe1 F3'
_chemical_formula_sum            'F3 Fe'
_chemical_formula_weight         112.84
_chemical_name_common            'Iron Fluoride'
_chemical_name_systematic
;
    Iron(III) fluoride
;
_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                   4.9190(5)
_cell_length_b                   4.919
_cell_length_c                   13.4307(20)
_cell_volume                     281.44(5)
_diffrn_ambient_pressure_gPa     2.59
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_pd_block_id
2006-04-21T14:06|FE37147_phase1|Jens-Erik_Jorgensen||
_pd_phase_name                   'R -3 c'
_cod_data_source_file            av5063.cif
_cod_data_source_block           FE37147_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 (20
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 (16 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 (20
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 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        281.44(4)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100641
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100642
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_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                   2.8960(18)
_cell_length_b                   2.896
_cell_length_c                   2.8389(28)
_cell_volume                     20.620(14)
_pd_block_id
2006-05-10T13:11|FE37147_phase2|Jens-Erik_Jorgensen||
_pd_phase_name                   'WC phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100642
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100643
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_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                   3.5315(30)
_cell_length_b                   3.5315
_cell_length_c                   3.5315
_cell_volume                     44.04(11)
_pd_block_id
2006-05-10T13:11|FE37147_phase3|Jens-Erik_Jorgensen||
_pd_phase_name                   'Ni phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100643
On the compression mechanism of FeF~3~
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100644
_publ_section_title
;
 On the compression mechanism of FeF~3~
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Fe1 F3'
_chemical_formula_structural     'Fe1 F3'
_chemical_formula_sum            'F3 Fe'
_chemical_formula_weight         112.84
_chemical_name_common            'Iron Fluoride'
_chemical_name_systematic
;
    Iron(III) fluoride
;
_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                   4.7683(5)
_cell_length_b                   4.7683
_cell_length_c                   13.4386(22)
_cell_volume                     264.61(5)
_diffrn_ambient_pressure_gPa     5.57
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_pd_block_id
2006-04-21T14:06|FE37149_phase1|Jens-Erik_Jorgensen||
_pd_phase_name                   'R -3 c'
_cod_data_source_file            av5063.cif
_cod_data_source_block           FE37149_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 (20
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 (16 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 (20
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 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        264.61(4)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100644
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100645
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_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                   2.8934(16)
_cell_length_b                   2.8934
_cell_length_c                   2.8315(24)
_cell_volume                     20.528(13)
_pd_block_id
2006-05-10T13:12|FE37149_phase2|Jens-Erik_Jorgensen||
_pd_phase_name                   'WC phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100645
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100646
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_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                   3.5251(20)
_cell_length_b                   3.5251
_cell_length_c                   3.5251
_cell_volume                     43.80(8)
_pd_block_id
2006-05-10T13:12|FE37149_phase3|Jens-Erik_Jorgensen||
_pd_phase_name                   'Ni phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100646
On the compression mechanism of FeF~3~
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100647
_publ_section_title
;
 On the compression mechanism of FeF~3~
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Fe1 F3'
_chemical_formula_structural     'Fe1 F3'
_chemical_formula_sum            'F3 Fe'
_chemical_formula_weight         112.84
_chemical_name_common            'Iron Fluoride'
_chemical_name_systematic
;
    Iron(III) fluoride
;
_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                   4.6866(6)
_cell_length_b                   4.6866
_cell_length_c                   13.3677(30)
_cell_volume                     254.27(7)
_diffrn_ambient_pressure_gPa     8.28
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_pd_block_id
2006-04-21T14:06|FE37151_phase1|Jens-Erik_Jorgensen||
_pd_phase_name                   'R -3 c'
_cod_data_source_file            av5063.cif
_cod_data_source_block           FE37151_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 (20
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 (16 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 (20
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 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        254.27(5)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100647
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100648
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_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                   2.8900(21)
_cell_length_b                   2.89
_cell_length_c                   2.8212(32)
_cell_volume                     20.406(17)
_pd_block_id
2006-05-10T13:13|FE37151_phase2|Jens-Erik_Jorgensen||
_pd_phase_name                   'WC phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100648
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100649
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_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                   3.5194(31)
_cell_length_b                   3.5194
_cell_length_c                   3.5194
_cell_volume                     43.59(12)
_pd_block_id
2006-05-10T13:13|FE37151_phase3|Jens-Erik_Jorgensen||
_pd_phase_name                   'Ni phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100649
On the compression mechanism of FeF~3~
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100650
_publ_section_title
;
 On the compression mechanism of FeF~3~
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Fe1 F3'
_chemical_formula_structural     'Fe1 F3'
_chemical_formula_sum            'F3 Fe'
_chemical_formula_weight         112.84
_chemical_name_common            'Iron Fluoride'
_chemical_name_systematic
;
Iron(III) fluoride
;
_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                   5.1145(5)
_cell_length_b                   5.1145
_cell_length_c                   13.347(2)
_cell_volume                     302.36(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            av5063.cif
_cod_data_source_block           FE37144_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 (18
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 (16 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 (18
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 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100650
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100651
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_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                   2.9036(17)
_cell_length_b                   2.9036
_cell_length_c                   2.828(3)
_cell_volume                     20.646(14)
_cod_data_source_file            av5063.cif
_cod_database_code               2100651
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100652
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_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                   3.540(2)
_cell_length_b                   3.5398
_cell_length_c                   3.5398
_cell_volume                     44.36(9)
_cod_data_source_file            av5063.cif
_cod_database_code               2100652