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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002806.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_9002806
loop_
_publ_author_name
'Yamanaka, T.'
'Hirai, M.'
'Komatsu, Y.'
_publ_section_title
;
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: SrTiO3, x = 1.0
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1183
_journal_page_last               1189
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'O3 Sr 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                   5.5202
_cell_length_b                   5.5202
_cell_length_c                   7.8067
_cell_volume                     237.891
_exptl_crystal_density_diffrn    5.123
_[local]_cod_chemical_formula_sum_orig 'Sr Ti O3'
_cod_original_cell_volume        237.890
_cod_database_code               9002806
_amcsd_database_code             AMCSD#0002894
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_U_iso_or_equiv
Sr 0.00000 0.00000 0.25000 0.00608
Ti 0.50000 0.00000 0.00000 0.00507
O1 0.00000 0.50000 0.25000 0.01646
O2 0.75000 0.25000 0.00000 0.02026