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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/1/52/67/1526743.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_1526743
loop_
_publ_author_name
'Takeda, T.'
'Kanno, R.'
'Kawamoto, Y.'
'Takano, M.'
'Kawasaki, S.'
'Izumi, F.'
'Kamiyama, T.'
_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            'Ca0.8 Fe O3 Sr0.2'
_chemical_name_systematic        '(Ca0.8 Sr0.2) (Fe O3)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3602
_cell_length_b                   7.5762
_cell_length_c                   5.3605
_cell_volume                     217.690
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Takeda_SSSCFJ_2000_650.cif
_cod_data_source_block           Ca0.8Fe1O3Sr0.2
_cod_original_cell_volume        217.6896
_cod_original_formula_sum        'Ca0.8 Fe1 O3 Sr0.2'
_cod_database_code               1526743
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
Ca1 Ca+2 0.0233 0.25 -0.003 0.8 0.0
O2 O-2 0.503 0.25 0.06 1 0.0
Sr1 Sr+2 0.0233 0.25 -0.003 0.2 0.0
Fe1 Fe+4 0 0 0.5 1 0.0
O1 O-2 0.276 0.019 0.722 1 0.0
