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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002803.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_9002803
loop_
_publ_author_name
'Yamanaka T'
'Hirai M'
'Komatsu Y'
_publ_section_title
;
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.5Sr.5TiO3, x = 0.5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1183
_journal_page_last               1189
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Ca0.5 O3 Sr0.5 Ti'
_[local]_cod_chemical_formula_sum_orig '(Ca.5 Sr.5) Ti O3'
_chemical_name_mineral           Perovskite
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4677
_cell_length_b                   5.4713
_cell_length_c                   7.7390
_cell_volume                     231.515
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca 0.99710 0.00800 0.25000 0.50000 0.00975
Sr 0.99710 0.00800 0.25000 0.50000 0.00975
Ti 0.50000 0.00000 0.00000 1.00000 0.00912
O1 0.02500 0.49600 0.25000 1.00000 0.01520
O2 0.73000 0.26900 0.02500 1.00000 0.02280
_cod_database_code 9002803