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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/33/9003331.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_9003331
loop_
_publ_author_name
'Hassan, I.'
'Antao, S. M.'
'Parise, J. B.'
_publ_section_title
;
 Sodalite: High-temperature structures obtained from synchrotron radiation
 and Rietveld refinements
 Sample: T = 982 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              359
_journal_page_last               364
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al3 Cl Na4 O12 Si3'
_chemical_name_mineral           Sodalite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.02748
_cell_length_b                   9.02748
_cell_length_c                   9.02748
_cell_volume                     735.698
_database_code_amcsd             0003420
_diffrn_ambient_temperature      1255.15
_exptl_crystal_density_diffrn    2.188
_cod_original_formula_sum        'Na4 Al3 Si3 O12 Cl'
_cod_database_code               9003331
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2+z,1/2-y,1/2-x
1/2+y,1/2-x,1/2-z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
1/2+y,1/2+x,1/2+z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2-z,1/2+y,1/2-x
1/2-y,1/2+x,1/2-z
1/2-x,1/2-z,1/2+y
1/2-z,1/2-y,1/2+x
1/2-y,1/2-x,1/2+z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.18680 0.18680 0.18680 0.08920
Al 0.25000 0.00000 0.50000 0.01640
Si 0.25000 0.50000 0.00000 0.01640
O 0.14460 0.15467 0.45305 0.03340
Cl 0.00000 0.00000 0.00000 0.17170