#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014118.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_9014118
loop_
_publ_author_name
'Sakowski-Cowley A C'
'Lukaszewicz, K.'
'Megaw, H. D.'
_publ_section_title
;
 The structure of sodium niobate at room temperature,
 and the problem of reliability in pseudosymmetric structures
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              851
_journal_page_last               865
_journal_paper_doi               10.1107/S0567740869003141
_journal_volume                  25
_journal_year                    1969
_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                   5.566
_cell_length_b                   15.520
_cell_length_c                   5.506
_cell_formula_units_Z            8
_cell_volume                     475.632
_database_code_amcsd             0018684
_exptl_crystal_density_diffrn    4.578
_cod_database_code               9014118
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
Na1 0.03861 0.02196 0.00983 -0.00219 0.00000 0.00000
Na2 0.01350 0.00854 0.01106 0.00000 -0.00404 0.00000
Nb1 0.00330 0.00488 0.00353 -0.00131 -0.00031 -0.00087
O1 0.00173 0.00366 0.01367 -0.00131 0.00000 0.00000
O2 0.00141 0.00488 0.00983 0.00000 0.00186 0.00000
O3 0.00126 0.00976 0.00507 0.00175 0.00109 0.00043
O4 0.01460 0.00854 0.00276 0.00350 0.00171 0.00087
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.75000 0.00000 0.24300
Na2 0.78200 0.25000 0.23900
Nb1 0.27220 0.12620 0.25660
O1 0.25000 0.00000 0.30400
O2 0.23300 0.25000 0.19100
O3 0.03200 0.14000 0.53600
O4 0.46700 0.11000 0.96600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018684
