LMucko/crystallography-open-database huggingface dataset:
Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study
Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan; Acta Crystallographica Section B 63 (2007) 537–544; doi:10.1107/S0108768107023956

data_2102916
_publ_section_title
;
 Atomic displacements in BiFeO~3~ as a function of temperature: neutron
 diffraction study
;
_journal_coeditor_code           CK5024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              537
_journal_page_last               544
_journal_paper_doi               10.1107/S0108768107023956
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     BiFeO3
_chemical_formula_sum            'Bi Fe O3'
_chemical_name_systematic        ' Bismuth ferrite'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.60456(6)
_cell_length_b                   5.60456(6)
_cell_length_c                   13.95570(19)
_cell_measurement_temperature    723
_cell_volume                     379.634(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59440
_refine_ls_number_parameters     43
_refine_ls_number_reflns         85
_refine_ls_number_restraints     0
_cod_data_source_file            ck5024.cif
_cod_data_source_block           BiFeO3_723K
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R 3 C'
_cod_database_code               2102916
Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study
Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan; Acta Crystallographica Section B 63 (2007) 537–544; doi:10.1107/S0108768107023956

data_2102917
_publ_section_title
;
 Atomic displacements in BiFeO~3~ as a function of temperature: neutron
 diffraction study
;
_journal_coeditor_code           CK5024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              537
_journal_page_last               544
_journal_paper_doi               10.1107/S0108768107023956
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     BiFeO3
_chemical_formula_sum            'Bi Fe O3'
_chemical_name_systematic        ' Bismuth ferrite'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.61135(6)
_cell_length_b                   5.61135(6)
_cell_length_c                   13.9708(2)
_cell_measurement_temperature    823
_cell_volume                     380.966(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59440
_refine_ls_number_parameters     43
_refine_ls_number_reflns         85
_refine_ls_number_restraints     0
_cod_data_source_file            ck5024.cif
_cod_data_source_block           BiFeO3_823K
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        380.967(8)
_cod_original_sg_symbol_H-M      'R 3 C'
_cod_database_code               2102917
Atomic displacements in BiFeO~3~ as a function of temperature: neutron diffraction study
Palewicz, Andrzej; Przenioslo, Radoslaw; Sosnowska, Izabela; Hewat, Alan; Acta Crystallographica Section B 63 (2007) 537–544; doi:10.1107/S0108768107023956

data_2102918
_publ_section_title
;
 Atomic displacements in BiFeO~3~ as a function of temperature: neutron
 diffraction study
;
_journal_coeditor_code           CK5024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              537
_journal_page_last               544
_journal_paper_doi               10.1107/S0108768107023956
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     BiFeO3
_chemical_formula_sum            'Bi Fe O3'
_chemical_name_systematic        ' Bismuth ferrite'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.61853(7)
_cell_length_b                   5.61853(7)
_cell_length_c                   13.9824(2)
_cell_measurement_temperature    923
_cell_volume                     382.259(9)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59440
_refine_ls_number_parameters     43
_refine_ls_number_reflns         85
_refine_ls_number_restraints     0
_cod_data_source_file            ck5024.cif
_cod_data_source_block           BiFeO3_923K
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        382.258(9)
_cod_original_sg_symbol_H-M      'R 3 C'
_cod_database_code               2102918
Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~
Jae-Hyuk Her; Peter W. Stephens; Yan Gao; Grigorii L. Soloveichik; Job Rijssenbeek; Matthew Andrus; Ji-Cheng Zhao; Acta Crystallographica Section B 63 (2007) 561–568; doi:10.1107/S0108768107022665

data_2102921
_publ_section_title
;
 Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~
;
_journal_coeditor_code           LM5009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              561
_journal_page_last               568
_journal_paper_doi               10.1107/S0108768107022665
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'Mg B2 H8'
_chemical_formula_structural     'Mg (B H4)2'
_chemical_formula_sum            'B2 H8 Mg'
_chemical_formula_weight         53.99
_chemical_name_systematic
;
Magnesium borohydrides
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            30
_cell_length_a                   10.3414(4)
_cell_length_b                   10.3414(4)
_cell_length_c                   37.086(2)
_cell_measurement_temperature    293
_cell_volume                     3434.8(3)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700319
_exptl_absorpt_coefficient_mu    1.3925
_exptl_absorpt_correction_type   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     126
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lm5009.cif
_cod_data_source_block           MgB2H8_LT
_cod_original_cell_volume        3434.7(3)
_cod_database_code               2102921
Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~
Jae-Hyuk Her; Peter W. Stephens; Yan Gao; Grigorii L. Soloveichik; Job Rijssenbeek; Matthew Andrus; Ji-Cheng Zhao; Acta Crystallographica Section B 63 (2007) 561–568; doi:10.1107/S0108768107022665

data_2102922
_publ_section_title
;
 Structure of unsolvated magnesium borohydride Mg(BH~4~)~2~
;
_journal_coeditor_code           LM5009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              561
_journal_page_last               568
_journal_paper_doi               10.1107/S0108768107022665
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'Mg B2 H8'
_chemical_formula_structural     'Mg (B H4)2'
_chemical_formula_sum            'B2 H8 Mg'
_chemical_formula_weight         53.99
_chemical_name_systematic        'Magnesium borohydrides'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           'F 2 2 -1d'
_space_group_name_H-M_alt        'F d d d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            64
_cell_length_a                   37.0720(10)
_cell_length_b                   18.6476(6)
_cell_length_c                   10.9123(3)
_cell_measurement_temperature    293
_cell_volume                     7543.7(4)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.691246
_exptl_absorpt_coefficient_mu    1.3034
_exptl_absorpt_correction_type   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     82
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lm5009.cif
_cod_data_source_block           MgB2H8_HT
_cod_depositor_comments
;
 Updated space group information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_cell_volume        7543.8(5)
_cod_database_code               2102922
Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René; Acta Crystallographica Section B 63 (2007) 783–790; doi:10.1107/S010876810703652X

data_2102927
_publ_section_title
;
 Structures of tetrabromothiophene and tetrabromoselenophene: the
 influence of the heteroatom on the heterophene packing
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1107/S010876810703652X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C4 Br4 S'
_chemical_formula_weight         399.72
_chemical_name_common            tetrabromothiophene
_chemical_name_systematic        ' ?'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.6516(8)
_cell_length_b                   4.0373(3)
_cell_length_c                   16.3456(11)
_cell_volume                     834.90(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'ESRF ID31'
_diffrn_radiation_wavelength     1.25011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   2.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_restraints     28
_refine_ls_shift/su_max          0.70
_refine_ls_shift/su_mean         0.13
_reflns_number_total             235
_cod_data_source_file            av5088.cif
_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 (24
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 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P ca21'
_cod_database_code               2102927
Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René; Acta Crystallographica Section B 63 (2007) 783–790; doi:10.1107/S010876810703652X

data_2102928
_publ_section_title
;
 Structures of tetrabromothiophene and tetrabromoselenophene: the
 influence of the heteroatom on the heterophene packing
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1107/S010876810703652X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C4 Br4 S'
_chemical_formula_weight         399.72
_chemical_name_common            tetrabromothiophene
_chemical_name_systematic        ' ?'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'from EXP file by hacking'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.6511(8)
_cell_length_b                   4.0371(3)
_cell_length_c                   16.3449(11)
_cell_volume                     834.79(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'ESRF ID31'
_diffrn_radiation_wavelength     1.25011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   2.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_restraints     56
_reflns_number_total             236
_cod_data_source_file            av5088.cif
_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 (48
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 (26 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P ca21'
_cod_database_code               2102928
Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René; Acta Crystallographica Section B 63 (2007) 783–790; doi:10.1107/S010876810703652X

data_2102929
_publ_section_title
;
 Structures of tetrabromothiophene and tetrabromoselenophene: the
 influence of the heteroatom on the heterophene packing
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1107/S010876810703652X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C4 Br4 S'
_chemical_formula_weight         399.72
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.6482(9)
_cell_length_b                   4.0362(3)
_cell_length_c                   16.3411(11)
_cell_volume                     834.22(17)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.25011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   2.51
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_restraints     28
_refine_ls_shift/su_max          2.86
_refine_ls_shift/su_mean         0.27
_reflns_number_total             235
_cod_data_source_file            av5088.cif
_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 (24
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 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P ca21'
_cod_database_code               2102929
Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René; Acta Crystallographica Section B 63 (2007) 783–790; doi:10.1107/S010876810703652X

data_2102931
_publ_section_title
;
 Structures of tetrabromothiophene and tetrabromoselenophene: the
 influence of the heteroatom on the heterophene packing
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1107/S010876810703652X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C4 Br4 S'
_chemical_formula_weight         399.72
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.181(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.419(5)
_cell_length_b                   4.0397(17)
_cell_length_c                   8.824(4)
_cell_volume                     418.1(3)
_cod_data_source_file            av5088.cif
_cod_data_source_block           C4Br4S2G_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 (40
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 (13 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 (40
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 (13 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        418.1(5)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2102931