#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013407.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_9013407
loop_
_publ_author_name
'Seidel, P.'
'Hoffmann, W.'
_publ_section_title
;
 Verfeinerung der kristallstruktur von NaNbO3
 N. Bestimmung der absoluten konfiguration und des zwillingsgesetzes
 Note T = 84 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              444
_journal_page_last               459
_journal_volume                  143
_journal_year                    1976
_chemical_formula_sum            'Na Nb O3'
_chemical_name_mineral           Lueshite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_cell_angle_alpha                89.17
_cell_angle_beta                 89.17
_cell_angle_gamma                89.17
_cell_length_a                   7.8147
_cell_length_b                   7.8147
_cell_length_c                   7.8147
_cell_formula_units_Z            8
_cell_volume                     477.091
_database_code_amcsd             0010781
_diffrn_ambient_temperature      84
_exptl_crystal_density_diffrn    4.564
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               9013407
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+z,1/2+y
z,x,y
1/2+y,1/2+x,1/2+z
y,z,x
1/2+z,1/2+y,1/2+x
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 0.00420 0.00420 0.00420 -0.00030 -0.00030 -0.00030
Na2 0.00420 0.00420 0.00420 -0.00030 -0.00030 -0.00030
Nb1 0.00370 0.00370 0.00370 0.00010 0.00010 0.00010
Nb2 0.00370 0.00370 0.00370 0.00010 0.00010 0.00010
O1 0.00400 0.00200 0.00400 -0.00100 -0.00100 -0.00100
O2 0.00400 0.00200 0.00400 -0.00100 -0.00100 -0.00100
O3 0.00400 0.00200 0.00400 -0.00100 -0.00100 -0.00100
O4 0.00400 0.00200 0.00400 -0.00100 -0.00100 -0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.00000 0.00000 0.00000
Na2 0.50000 0.50000 0.00000
Nb1 0.25800 0.25800 0.25800
Nb2 0.75800 0.75800 0.25800
O1 0.24300 0.52500 0.30900
O2 0.24300 0.02500 0.80900
O3 0.74300 0.52500 0.80900
O4 0.74300 0.02500 0.30900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010781
