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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002807.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002807
loop_
_publ_author_name
'Yamanaka, T.'
'Hirai, M.'
'Komatsu, Y.'
_publ_section_title
;
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: P = 4.1 GPa, Ca.35Sr.65TiO3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1183
_journal_page_last               1189
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Ca0.35 O3 Sr0.65 Ti'
_chemical_name_mineral           Tausonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_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                   5.423
_cell_length_b                   5.420
_cell_length_c                   7.647
_cell_volume                     224.766
_diffrn_ambient_pressure         4.1e+06
_exptl_crystal_density_diffrn    4.931
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2895'
_[local]_cod_chemical_formula_sum_orig '(Ca.35 Sr.65) Ti O3'
_cod_database_code               9002807
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 0.96900 0.02400 0.25000 0.35000 0.00963
Sr 0.96900 0.02400 0.25000 0.65000 0.00963
Ti 0.00000 0.50000 0.00000 1.00000 0.00785
O1 0.03500 0.52700 0.25000 1.00000 0.01811
O2 0.76500 0.24300 0.01100 1.00000 0.01672