#------------------------------------------------------------------------------
#$Date: 2017-08-07 11:15:42 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/29/2102914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102914
loop_
_publ_author_name
'Palewicz, Andrzej'
'Przenioslo, Radoslaw'
'Sosnowska, Izabela'
'Hewat, Alan'
_publ_section_title
;
 Atomic displacements in BiFeO₃ 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                   5.59922(6)
_cell_length_b                   5.59922(6)
_cell_length_c                   13.94046(18)
_cell_measurement_temperature    643
_cell_volume                     378.497(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     47
_refine_ls_number_reflns         85
_refine_ls_number_restraints     0
_cod_data_source_file            ck5024.cif
_cod_data_source_block           BiFeO3_643K
_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        378.497(7)
_cod_original_sg_symbol_H-M      'R 3 C'
_cod_database_code               2102914
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
BI BI 0.00000 0.00000 0.00000 0.0182(9) Uani 1.00000
FE FE 0.00000 0.00000 0.22155(11) 0.0113(8) Uani 1.00000
O O1 0.4486(3) 0.0175(4) 0.95339(16) 0.0172(3) Uani 1.00001
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
BI 0.0236(9) 0.0236(9) 0.0075(10) 0.0118(9) 0.00000 0.00000 BI
FE 0.0104(6) 0.0104(6) 0.0132(10) 0.0052(6) 0.00000 0.00000 FE
O1 0.0234(3) 0.0152(4) 0.0130(3) 0.0076(3) 0.0017(3) -0.0043(3) O
loop_
_atom_type_symbol
_atom_type_scat_source
BI V.F._Sears_Neutron_News_3_26_(1992)
FE V.F._Sears_Neutron_News_3_26_(1992)
O V.F._Sears_Neutron_News_3_26_(1992)
