#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/31/9003150.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_9003150
loop_
_publ_author_name
'Walker, D.'
'Verma, P. K.'
'Cranswick, L. M. D.'
'Jones, R. L.'
'Clark, S. M.'
'Buhre, S.'
_publ_section_title
;
 Halite-sylvite thermoelasticity
 Sample: r55629, T = 400 C, P = 5.2 kbar, cell volume = 240.28 ang**3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              204
_journal_page_last               210
_journal_volume                  89
_journal_year                    2004
_chemical_formula_structural     (K.8Na.2)Cl
_chemical_formula_sum            'Cl K0.8 Na0.2'
_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                   6.2169
_cell_length_b                   6.2169
_cell_length_c                   6.2169
_cell_volume                     240.282
_cell_formula_units_Z            4
_database_code_amcsd             0003239
_diffrn_ambient_pressure         5.2e+05
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    1.972
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(K.8 Na.2) Cl'
_cod_database_code               9003150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
z,-x,y
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
x,-y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
y,-z,x
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
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1/2+x,-z,1/2-y
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1/2-x,z,1/2+y
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1/2-y,1/2+x,z
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1/2+y,1/2+z,-x
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1/2-x,-y,1/2+z
1/2-x,1/2-y,z
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1/2-z,x,1/2+y
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1/2-x,y,1/2+z
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z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
-y,-z,-x
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.00000 0.00000 0.80000
Na 0.00000 0.00000 0.00000 0.20000
Cl 0.50000 0.50000 0.50000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003239
