#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011305.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_9011305
loop_
_publ_author_name
'Dusek, M.'
'Chapuis, G.'
'Meyer, M.'
'Petricek, V.'
_publ_section_title
;
 Sodium carbonate revisited
 Sample: Delta phase, T = 110 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              337
_journal_page_last               352
_journal_paper_doi               10.1107/S0108768103009017
_journal_volume                  59
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Na2 O3'
_chemical_name_mineral           Natrite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.87
_cell_angle_gamma                90
_cell_length_a                   8.898
_cell_length_b                   5.237
_cell_length_c                   5.996
_cell_formula_units_Z            4
_cell_volume                     273.432
_database_code_amcsd             0009929
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    2.575
_cod_original_formula_sum        'Na2 C O3'
_cod_database_code               9011305
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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 0.00927 0.00910 0.00885 0.00000 0.00338 0.00000
Na2 0.01018 0.00779 0.00831 0.00000 0.00332 0.00000
Na3 0.01204 0.01238 0.01448 0.00000 0.00482 0.00000
C 0.00710 0.00690 0.00720 0.00000 0.00232 0.00000
O1 0.01620 0.00969 0.01463 -0.00452 0.00584 0.00021
O2 0.00874 0.01506 0.01150 0.00000 0.00509 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.00000 0.00000 0.00000 0.00886
Na2 0.00000 0.00000 0.50000 0.00855
Na3 0.17125 0.50000 0.74784 0.01267
C 0.16454 0.50000 0.24887 0.00695
O1 0.10175 0.29345 0.28667 0.01312
O2 0.28941 0.50000 0.17472 0.01135
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009929
