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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/99/1539979.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_1539979
loop_
_publ_author_name
'Yarovoi, S.S.'
'Solodovnikov, S.F.'
'Mironov, Yu.V.'
'Fedorov, V.E.'
_publ_section_title
;
 The crystal structure of an octahedral cluster complex Cs4 (Re6 S8 Br6)
 (H2 O)2
;
_journal_name_full
'Zhurnal Strukturnoi Khimii (Issue-No. from 1981)'
_journal_page_first              355
_journal_page_last               358
_journal_volume                  44
_journal_year                    2003
_chemical_formula_sum            'Br6 Cs4 H4 O2 Re6 S8'
_chemical_name_systematic        'Cs4 ((Re Br)6 S8) (H2 O)2'
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.762
_cell_length_b                   9.762
_cell_length_c                   18.763
_cell_volume                     1548.498
_citation_journal_id_ASTM        ZSTKAI
_cod_data_source_file            Yarovoi_ZSTKAI_2003_456.cif
_cod_data_source_block           H4Br6Cs4O2Re6S8
_cod_original_formula_sum        'H4 Br6 Cs4 O2 Re6 S8'
_cod_database_code               1539979
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z
x-y,-y,-z+1/2
x,x-y,-z
y,x,-z+1/2
-x+y,y,-z
-x,-x+y,-z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z
-x+y,y,z-1/2
-x,-x+y,z
-y,-x,z-1/2
x-y,-y,z
x,x-y,z-1/2
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
Br1 Br-1 0 0.3684 0.1351 1 0.0
S1 S-2 0.2835 0.2835 0.0526 1 0.0
O1 O-2 0.3333 0.6667 0.25 1 0.0
H1 H+1 0.41 0.761 0.221 0.33 0.0
Cs1 Cs+1 0.3333 0.6667 0 1 0.0
Cs2 Cs+1 0 0.6708 0.25 0.67 0.0
S2 S-2 0 0 0.1562 1 0.0
Re1 Re+3 0 0.1532 0.0564 1 0.0
