#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015596.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_9015596
loop_
_publ_author_name
'Sakamoto, Y.'
_publ_section_title
;
 The size, atomic charges, and motion of the sulfate radical of
 symmetry -43m in the crystal of sulfohalite, Na6ClF(SO4)2
;
_journal_name_full
'Journal of Science of the Hiroshima University, Series A-II: Physics and Chemistry'
_journal_page_first              101
_journal_page_last               108
_journal_volume                  32
_journal_year                    1968
_chemical_compound_source        'not provided'
_chemical_formula_sum            'Cl F Na6 O8 S2'
_chemical_name_mineral           Sulphohalite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.071
_cell_length_b                   10.071
_cell_length_c                   10.071
_cell_formula_units_Z            4
_cell_volume                     1021.452
_database_code_amcsd             0018630
_exptl_crystal_density_diffrn    2.500
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Na6 S2 O8 Cl F'
_cod_database_code               9015596
loop_
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1/2+x,y,1/2+z
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.22320 0.00000 0.00000 0.02026
S 0.25000 0.25000 0.25000 0.01140
O 0.16550 0.16550 0.16550 0.01646
Cl 0.50000 0.50000 0.50000 0.01900
F 0.00000 0.00000 0.00000 0.01393
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018630
