#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/99/1539992.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_1539992
loop_
_publ_author_name
'Zanne, M.'
'Gleitzer, C.'
_publ_section_title
;
 Un polytype de Ba Fe O2.90
;
_journal_name_full
'Bulletin de la Societe Chimique de France (Vol=Year)'
_journal_page_first              1567
_journal_page_last               1570
_journal_volume                  1971
_journal_year                    1971
_chemical_formula_sum            'Ba Fe O3'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   5.6905
_cell_length_b                   5.6905
_cell_length_c                   28.01
_cell_volume                     785.497
_citation_journal_id_ASTM        BSCFAS
_cod_data_source_file            Zanne_BSCFAS_1971_1235.cif
_cod_data_source_block           Ba1Fe1O3
_cod_original_cell_volume        785.4971
_cod_original_formula_sum        'Ba1 Fe1 O3'
_cod_database_code               1539992
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
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+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-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+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
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+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-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+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba2 Ba+2 0 0 -0.1667 0.5 0.0
O3 O-2 0.1667 -0.1667 0.25 1 0.0
O2 O-2 0.1667 -0.1667 0.1667 0.5 0.0
Fe2 Fe+4 0 0 0.2083 0.5 0.0
Fe3 Fe+4 0 0 0.2917 1 0.0
O1 O-2 0.5 0 0 1 0.0
Fe1 Fe+4 0 0 0.125 0.5 0.0
Ba1 Ba+2 0 0 0 1 0.0
Ba3 Ba+2 0 0 0.4167 1 0.0
