/usr/share/avogadro/crystals/titanates/SrTiO3-Tausonite.cif is in avogadro-data 1.2.0-3.
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#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/68/9006864.cif $
#------------------------------------------------------------------------------
#
# 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_9006864
loop_
_publ_author_name
'Mitchell, R. H.'
'Chakhmouradian, A. R.'
'Woodward, P. M.'
_publ_section_title
;
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.00
;
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_page_first 583
_journal_page_last 589
_journal_volume 27
_journal_year 2000
_chemical_formula_sum 'O3 Sr Ti'
_chemical_name_mineral Tausonite
_space_group_IT_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 3.90528
_cell_length_b 3.90528
_cell_length_c 3.90528
_cell_volume 59.560
_exptl_crystal_density_diffrn 5.116
_[local]_cod_chemical_formula_sum_orig 'Sr Ti O3'
_cod_database_code 9006864
_amcsd_database_code AMCSD#0008385
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
x,-z,-y
-z,y,x
y,-x,-z
-x,z,y
z,-y,-x
-y,x,z
x,z,y
-z,-y,-x
y,x,z
-x,-z,-y
z,y,x
-y,-x,-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
-x,z,-y
z,-y,x
-y,x,-z
x,-z,y
-z,y,-x
y,-x,z
-x,-z,y
z,y,-x
-y,-x,z
x,z,-y
-z,-y,x
y,x,-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
SrA 0.50000 0.50000 0.50000
Ti 0.00000 0.00000 0.00000
O 0.50000 0.00000 0.00000
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