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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/68/9006863.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_9006863
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: synchrotron XRD data
;
_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            'La0.25 Na0.25 O3 Sr0.5 Ti'
_chemical_name_mineral           Tausonite
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.49755
_cell_length_b                   5.49755
_cell_length_c                   7.78810
_cell_volume                     235.380
_exptl_crystal_density_diffrn    5.084
_[local]_cod_chemical_formula_sum_orig '(Sr.5 Na.25 La.25) Ti O3'
_cod_database_code               9006863
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,1/2+z
1/2-y,1/2-x,+z
y,x,1/2-z
1/2+y,1/2+x,-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,1/2+z
1/2+y,1/2+x,+z
-y,-x,1/2-z
1/2-y,1/2-x,-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
SrA 0.00000 0.50000 0.25000 0.50000 0.00355
NaA 0.00000 0.50000 0.25000 0.25000 0.00355
LaA 0.00000 0.50000 0.25000 0.25000 0.00355
Ti 0.00000 0.00000 0.00000 1.00000 0.00279
O1 0.00000 0.00000 0.25000 1.00000 0.00329
O2 0.22480 0.72480 0.00000 1.00000 0.00329
_journal_paper_doi 10.1007/s002690000103