#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000374.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_9000374
loop_
_publ_author_name
'Araki, T.'
'Zoltai, T.'
_publ_section_title
;
 The crystal structure of hanksite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              799
_journal_page_last               801
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'C2 Cl K Na22 O42 S9'
_chemical_name_mineral           Hanksite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.465
_cell_length_b                   10.465
_cell_length_c                   21.191
_cell_formula_units_Z            2
_cell_volume                     2009.836
_database_code_amcsd             0000383
_exptl_crystal_density_diffrn    2.586
_cod_original_formula_sum        'K Na22 C2 S9 O42 Cl'
_cod_database_code               9000374
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.00000 0.00000 0.00000 0.02253
Na1 0.50000 0.00000 0.00000 0.01996
Na2 0.66667 0.33333 0.37571 0.02304
Na3 0.00000 0.00000 0.32652 0.02097
Na4 0.34676 0.14670 0.25000 0.02677
Na5 0.17876 0.36113 0.42571 0.02392
Na6 0.52262 0.05337 0.66098 0.02229
C 0.66667 0.33333 0.56951 0.01318
S1 0.20851 0.35679 0.25000 0.01488
S2 0.33869 0.16831 0.40910 0.01275
O1 0.59560 0.40349 0.56988 0.01740
O2 0.35590 0.36881 0.25000 0.02452
O3 0.09251 0.20129 0.25000 0.02377
O4 0.19799 0.43019 0.30711 0.03112
O5 0.38977 0.11345 0.35672 0.02555
O6 0.19609 0.15537 0.39408 0.02481
O7 0.44786 0.32368 0.41970 0.02470
O8 0.32292 0.08012 0.46573 0.02370
Cl 0.66667 0.33333 0.25000 0.03084
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000383