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#$Date: 2016-02-18 16:37:37 +0100 (Thu 18 de Feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001090.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001090
loop_
_publ_author_name
'Moreau, J M'
'Michel, C'
'Gerson, R'
'James, W J'
_publ_section_title
;
Ferroelectric Bi Fe O₃ X-Ray and neutron diffraction study
;
_journal_coden_ASTM              JPCSAW
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1315
_journal_page_last               1320
_journal_paper_doi               10.1016/S0022-3697(71)80189-0
_journal_volume                  32
_journal_year                    1971
_chemical_formula_structural     'Bi Fe O3'
_chemical_formula_sum            'Bi Fe O3'
_chemical_name_systematic        'Bismuth iron(III) oxide'
_space_group_IT_number           161
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.5876(3)
_cell_length_b                   5.5876(3)
_cell_length_c                   13.867(1)
_cell_volume                     374.9
_refine_ls_R_factor_all          0.09
_cod_original_sg_symbol_H-M      'R 3 c H'
_cod_database_code               1001090
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 6 a 0. 0. 0. 1. 0 d
Fe1 Fe3+ 6 a 0. 0. 0.2212(15) 1. 0 d
O1 O2- 18 b 0.443(2) 0.012(4) 0.9543(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Fe3+ 3.000
O2- -2.000
