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#$Date: 2015-07-12 18:23:22 +0200 (dom 12 de jul de 2015) $
#$Revision: 147449 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031211.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_4031211
loop_
_publ_author_name
'Healy, P.C.'
'Taylor, D.'
'Kepert, D.L.'
'White, A.H.'
_publ_section_title
;
 Crystal structure of dicesium
 octa-mue3-chloro-hexachloro-octahedro-hexa-tungstate(II) and
 -molybdate(II) complexes
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              646
_journal_page_last               650
_journal_volume                  1973
_journal_year                    1973
_chemical_formula_sum            'Br6 Cl8 Cs2 Mo6'
_chemical_name_systematic        'Cs2 Mo6 Cl8 Br6'
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.06
_cell_length_b                   10.06
_cell_length_c                   14.7
_cell_volume                     1288.380
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Healy_JCDTBI_1973_1138.cif
_cod_data_source_block           Br6Cl8Cs2Mo6
_cod_original_cell_volume        1288.38
_cod_database_code               4031211
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,z+1/2
-x,-x+y,z+1/2
x-y,-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
Mo1 Mo+2 0.5128 0.3253 0.3202 1 0.0
Br1 Br-1 0.295 0.328 0.412 1 0.0
Br2 Br-1 0.628 0.679 0.08 1 0.0
Cl4 Cl-1 0.6667 0.3333 0.037 1 0.0
Cs1 Cs+1 0.3333 0.6667 0.245 1 0.0
Cl1 Cl-1 0.375 0.314 0.176 1 0.0
Mo2 Mo+2 0.6578 0.4793 0.1756 1 0.0
Cl3 Cl-1 0.6667 0.3333 0.488 1 0.0
Cs2 Cs+1 0 0 0.034 1 0.0
Cl2 Cl-1 0.653 0.61 0.319 1 0.0
