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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002804.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_9002804
_chemical_name 'Tausonite'
loop_
_publ_author_name
'Yamanaka T'
'Hirai M'
'Komatsu Y'
_journal_name_full "American Mineralogist"
_journal_volume 87
_journal_year 2002
_journal_page_first 1183
_journal_page_last 1189
_publ_section_title
;
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.4Sr.6TiO3, x = 0.6
;
_chemical_formula_sum '(Ca.4 Sr.6) Ti O3'
_cell_length_a 5.4784
_cell_length_b 5.4791
_cell_length_c 7.7517
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 232.680
_symmetry_space_group_name_H-M 'P b n m'
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_Uiso_or_equiv
Ca   0.99750   0.00530   0.25000   0.40000   0.00937
Sr   0.99750   0.00530   0.25000   0.60000   0.00937
Ti   0.50000   0.00000   0.00000   1.00000   0.01039
O1   0.00500   0.49600   0.25000   1.00000   0.01900
O2   0.73900   0.26200   0.02200   1.00000   0.02026