LMucko/crystallography-open-database huggingface dataset:
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_2100653
_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                   4.9636(5)
_cell_length_b                   4.9636
_cell_length_c                   13.419(2)
_cell_volume                     286.32(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           FE37146_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        286.32(4)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100653
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_2100654
_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                   2.9017(18)
_cell_length_b                   2.9017
_cell_length_c                   2.834(3)
_cell_volume                     20.668(14)
_cod_data_source_file            av5063.cif
_cod_database_code               2100654
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_2100655
_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                   3.533(3)
_cell_length_b                   3.5327
_cell_length_c                   3.5327
_cell_volume                     44.09(10)
_cod_data_source_file            av5063.cif
_cod_database_code               2100655
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_2100656
_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                   4.8400(4)
_cell_length_b                   4.84
_cell_length_c                   13.4413(19)
_cell_volume                     272.69(4)
_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           FE37148_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        272.68(4)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100656
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_2100657
_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                   2.8991(16)
_cell_length_b                   2.8991
_cell_length_c                   2.834(3)
_cell_volume                     20.624(13)
_cod_data_source_file            av5063.cif
_cod_database_code               2100657
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_2100658
_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                   3.532(2)
_cell_length_b                   3.5316
_cell_length_c                   3.5316
_cell_volume                     44.04(9)
_cod_data_source_file            av5063.cif
_cod_database_code               2100658
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_2100659
_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                   4.7202(5)
_cell_length_b                   4.7202
_cell_length_c                   13.411(2)
_cell_volume                     258.77(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           FE37150_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        258.76(4)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100659
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_2100660
_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                   2.8890(16)
_cell_length_b                   2.889
_cell_length_c                   2.827(3)
_cell_volume                     20.434(14)
_cod_data_source_file            av5063.cif
_cod_database_code               2100660
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_2100661
_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                   3.521(2)
_cell_length_b                   3.5206
_cell_length_c                   3.5206
_cell_volume                     43.64(9)
_cod_data_source_file            av5063.cif
_cod_database_code               2100661
Electron-diffraction structure refinement of Ni~4~Ti~3~ precipitates in Ni~52~Ti~48~
Tirry, Wim; Schryvers, Dominique; Jorissen, Kevin; Lamoen, Dirk; Acta Crystallographica Section B 62 (2006) 966–971; doi:10.1107/S0108768106036457

data_2100704
_publ_contact_author_address
;University of Antwerp
Department of physics
EMAT
Groenenborgerlaan 171
2020 Antwerp, Belgium
;
_publ_contact_author_email       wim.tirry@ua.ac.be
_publ_contact_author_name        'Wim Tirry'
_publ_contact_author_phone       '0032 3 265 3263'
_publ_section_title
;
 Electron-diffraction structure refinement of Ni~4~Ti~3~ precipitates
 in Ni~52~Ti~48~
;
_journal_coeditor_code           LC5049
_journal_date_accepted           2006-09-08
_journal_date_recd_electronic    2006-03-22
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              966
_journal_page_last               971
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106036457
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Ni4 Ti3'
_chemical_formula_sum            'Ni4 Ti3'
_chemical_name_common            Ni4Ti3
_chemical_name_systematic        Ni4Ti3
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                113.838
_cell_angle_beta                 113.838
_cell_angle_gamma                113.838
_cell_length_a                   6.6695
_cell_length_b                   6.6695
_cell_length_c                   6.6695
_cell_volume                     182.390
_diffrn_ambient_temperature      293
_diffrn_radiation_type           monochromatic
_diffrn_radiation_wavelength     0.01968749
_cod_data_source_file            lc5049.cif
_cod_data_source_block           added_by_encifer
_cod_original_sg_symbol_H-M      'r -3:r'
_cod_database_code               2100704
The crystal structure of Zr~2~NiD~4.5~
Sørby, Magnus H.; Fjellvåg, Helmer; Hauback, Bjørn C.; Gunnaes, Anette E.; Løvvik, Ole Martin; Acta Crystallographica Section B 62 (2006) 972–978; doi:10.1107/S010876810603028X

data_2100705
_publ_section_title
;
 The crystal structure of Zr~2~NiD~4.5~
;
_journal_coeditor_code           LM5003
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              972
_journal_page_last               978
_journal_paper_doi               10.1107/S010876810603028X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'D9 Ni2 Zr4'
_chemical_formula_weight         500.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.8337(8)
_cell_angle_beta                 90.0987(9)
_cell_angle_gamma                90.3634(9)
_cell_formula_units_Z            4
_cell_length_a                   6.81560(7)
_cell_length_b                   8.85137(9)
_cell_length_c                   8.88007(10)
_cell_measurement_temperature    298
_cell_volume                     527.290(10)
_cod_data_source_file            lm5003.cif
_cod_data_source_block           B34_P-1_HRPD_ONLY_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 (336
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 (457 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 (336
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 (457 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        527.290(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2100705
Atomic and domain structure of the low-temperature phase of barium metagermanate (BaGeO~3~)
Toebbens, Daniel M.; Kahlenberg, Volker; Gspan, Christian; Kothleitner, Gerhard; Acta Crystallographica Section B 62 (2006) 1002–1009; doi:10.1107/S0108768106039140

data_2100723
_publ_contact_author_address
;Institute of Mineralogy and Petrography
University of Innsbruck
A-6020 Innsbruck
Austria
;
_publ_contact_author_email       daniel.toebbens@gmx.de
_publ_contact_author_fax         '+43 512 507-2926'
_publ_contact_author_name        'Daniel M. Toebbens'
_publ_contact_author_phone       '+43 512 507-5532'
_publ_section_title
;
 Atomic and domain structure of the low-temperature phase of barium
 metagermanate (BaGeO~3~)
;
_journal_coeditor_code           WS5051
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1002
_journal_page_last               1009
_journal_paper_doi               10.1107/S0108768106039140
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Ge3 O9, 3(Ba)'
_chemical_formula_structural     'Ba3 (Ge3 O9)'
_chemical_formula_sum            'Ba Ge O3'
_chemical_formula_weight         257.94
_chemical_name_common            bariummetagermanate
_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                90.00000
_cell_angle_beta                 112.2783(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            12
_cell_length_a                   13.18949(15)
_cell_length_b                   7.62045(5)
_cell_length_c                   11.71698(9)
_cell_measurement_temperature    299
_cell_volume                     1089.763(17)
_computing_data_collection       'STOE WinXPow'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    intuitive
_diffrn_ambient_temperature      299
_diffrn_measurement_device_type  'STOE STADI MP'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  'asymmetric Ge(111)'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    5.8
_exptl_absorpt_correction_type   'empirical from beam loss'
_refine_ls_goodness_of_fit_all   1.83
_refine_ls_number_parameters     62
_refine_ls_number_reflns         942
_refine_ls_number_restraints     12
_cod_data_source_file            ws5051.cif
_cod_data_source_block           BaGeO3
_cod_original_cell_volume        1089.762(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2100723
_cod_database_fobs_code          2100723