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#$Date: 2015-07-10 14:18:24 +0300 (Fri, 10 Jul 2015) $
#$Revision: 141984 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/17/1521770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1521770
loop_
_publ_author_name
'Podberezskaya, N.V.'
'Mironov, Yu.V.'
'Virovets, A.V.'
'Fedorov, V.E.'
'Kozeeva, L.P.'
'Naumov, N.G.'
_publ_section_title
;
 Statistical disordering of chalcogen atoms in the cluster fragments of K4
 (Re6 (mue3-S)8-y (mue3-Te)y (C N)6)
;
_journal_name_full
'Zhurnal Strukturnoi Khimii (Issue-No. from 1981)'
_journal_page_first              530
_journal_page_last               535
_journal_volume                  40
_journal_year                    1999
_chemical_formula_sum            'C6 K4 N6 Re6 S6.874 Te1.126'
_chemical_name_systematic        'K4 (S6.874 Te1.126 (Re (C N))6)'
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.278
_cell_length_b                   17.278
_cell_length_c                   17.278
_cell_volume                     5157.989
_citation_journal_id_ASTM        ZSTKAI
_cod_data_source_file            Podberezskaya_ZSTKAI_1999_930.cif
_cod_data_source_block           C6K4N6Re6S6.874Te1.126
_cod_database_code               1521770
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z+1/2
-x,y+1/2,-z+1/2
z,x,y
-z,-x+1/2,y
z,-x,-y+1/2
-z,x+1/2,-y+1/2
y,z,x
y,-z,-x+1/2
-y,z+1/2,-x+1/2
-y+1/2,-z,x+1/2
-x,-y,-z
x,y-1/2,-z
-x,y,z-1/2
x,-y-1/2,z-1/2
-z,-x,-y
z,x-1/2,-y
-z,x,y-1/2
z,-x-1/2,y-1/2
-y,-z,-x
-y,z,x-1/2
y,-z-1/2,x-1/2
y-1/2,z,-x-1/2
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1
-x+1/2,y+1,-z+1
z+1/2,x+1/2,y+1/2
-z+1/2,-x+1,y+1/2
z+1/2,-x+1/2,-y+1
-z+1/2,x+1,-y+1
y+1/2,z+1/2,x+1/2
y+1/2,-z+1/2,-x+1
-y+1/2,z+1,-x+1
-y+1,-z+1/2,x+1
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y,z
-z+1/2,-x+1/2,-y+1/2
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
z+1/2,-x,y
-y+1/2,-z+1/2,-x+1/2
-y+1/2,z+1/2,x
y+1/2,-z,x
y,z+1/2,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Re1 Re+3 0.0353 0.4339 0.076 1 0.0
N1 N-3 0.1056 0.3139 0.2034 1 0.0
S1 S-2 0.8915 0.3915 0.1085 0.482 0.0
C1 C+2 0.0784 0.3554 0.1596 1 0.0
K1 K+1 0 0.25 0.3078 1 0.0
Te2 Te-2 0.0228 0.5417 0.163 0.015 0.0
K2 K+1 0.75 0.25 0.25 1 0.0
Te1 Te-2 0.8915 0.3915 0.1085 0.518 0.0
S2 S-2 0.0228 0.5417 0.163 0.985 0.0
