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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014531.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_9014531
loop_
_publ_author_name
'Xu, H.'
'Su, Y.'
'Balmer, M. L.'
'Navrotsky, A.'
_publ_section_title
;
 A new series of oxygen-deficient perovskites in the NaTixNb1-xO3-.05x
 system: synthesis, crystal chemistry, and energetics
 Note: x = 0.1
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1872
_journal_page_last               1878
_journal_volume                  15
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na Nb0.9 O2.95 Ti0.1'
_chemical_name_mineral           Lueshite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5428
_cell_length_b                   15.5632
_cell_length_c                   5.5094
_cell_volume                     475.261
_database_code_amcsd             0018689
_exptl_crystal_density_diffrn    4.433
_[local]_cod_chemical_formula_sum_orig 'Na (Nb.9 Ti.1) O2.95'
_cod_database_code               9014531
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,-z
1/2-x,-y,z
x,1/2-y,z
-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_U_iso_or_equiv
Na1 0.75000 0.00000 0.24400 1.00000 0.00740
Na2 0.74600 0.25000 0.25600 1.00000 0.00740
Nb1 0.26120 0.12530 0.23900 0.90000 0.00470
Ti1 0.26120 0.12530 0.23900 0.10000 0.00470
O1 0.25000 0.00000 0.27520 0.96670 0.00660
O2 0.25330 0.25000 0.17350 1.00000 0.00660
O3 0.06120 0.13730 0.54010 0.96670 0.00660
O4 0.49450 0.10650 -0.02340 1.00000 0.00660