#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014048.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_9014048
loop_
_publ_author_name
'Hewat, A. W.'
_publ_section_title
;
 Neutron powder profile refinement of ferroelectric and
 antiferroelectric crystal structures: sodium niobate at 22 deg C
;
_journal_name_full               Ferroelectrics
_journal_page_first              83
_journal_page_last               85
_journal_volume                  7
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na Nb O3'
_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                   5.5679
_cell_length_b                   15.5156
_cell_length_c                   5.5029
_cell_volume                     475.392
_database_code_amcsd             0018686
_exptl_crystal_density_diffrn    4.580
_[local]_cod_chemical_formula_sum_orig 'Nb Na O3'
_cod_database_code               9014048
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nb1 0.00507 0.00887 0.00507 0.00000 0.00000 0.00000
Na1 0.01266 0.02027 0.01267 0.00000 0.00000 0.00000
Na2 0.01266 0.02027 0.01267 0.00000 0.00000 0.00000
O1 0.01520 0.01140 0.01520 0.00000 0.00000 0.00000
O2 0.01520 0.01140 0.01520 0.00000 0.00000 0.00000
O3 0.00760 0.01520 0.00760 0.00000 0.00000 0.00000
O4 0.00760 0.01520 0.00760 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb1 0.27050 0.12310 0.24700
Na1 0.75000 0.00000 0.25700
Na2 0.78100 0.25000 0.25400
O1 0.25000 0.00000 0.30400
O2 0.23200 0.25000 0.18000
O3 0.02500 0.14100 0.53300
O4 0.45600 0.10900 -0.03600