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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/67/1526749.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_1526749
loop_
_publ_author_name
'Takeda, T.'
'Takano, M.'
'Kawamoto, Y.'
'Kanno, R.'
'Kamiyama, T.'
'Kawasaki, S.'
'Izumi, F.'
_publ_section_title
;
 Metal-semiconductor transition, charge disproportionation, and
 low-temperature structure of Ca1-x Srx Fe O3 synthesized under
 high-oxygen pressure
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              673
_journal_page_last               687
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Ca Fe O3'
_chemical_name_systematic        'Ca (Fe O3)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.063
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.31301
_cell_length_b                   5.34719
_cell_length_c                   7.52351
_cell_volume                     213.740
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Takeda_SSSCFJ_2000_653.cif
_cod_data_source_block           Ca1Fe1O3
_cod_original_cell_volume        213.7403
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Ca1 Fe1 O3'
_cod_database_code               1526749
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
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
O1 O-2 0.7158 0.2903 0.9644 1 0.0
Fe2 Fe+4 0 0.5 0 1 0.0
Ca1 Ca+2 -0.0066 0.037 0.751 1 0.0
O3 O-2 0.067 0.4889 0.7525 1 0.0
Fe1 Fe+4 0.5 0 0 1 0.0
O2 O-2 0.7099 0.285 0.5337 1 0.0
