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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/9/9002801.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_9002801
loop_
_publ_author_name
'Yamanaka, T.'
'Hirai, M.'
'Komatsu, Y.'
_publ_section_title
;
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: CaTiO3, x = 0.0
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1183
_journal_page_last               1189
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Ca O3 Ti'
_chemical_name_mineral           Perovskite
_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                   5.4043
_cell_length_b                   5.4224
_cell_length_c                   7.6510
_cell_volume                     224.207
_exptl_crystal_density_diffrn    4.028
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2889'
_[local]_cod_chemical_formula_sum_orig 'Ca Ti O3'
_cod_database_code               9002801
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
Ca 0.99160 0.01230 0.25000 0.00785
Ti 0.50000 0.00000 0.00000 0.00570
O1 0.05860 0.46870 0.25000 0.01520
O2 0.71300 0.28800 0.03710 0.01646