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#$Date: 2015-10-10 06:48:53 +0200 (Sat, 10 Oct 2015) $
#$Revision: 165032 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/70/1537056.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_1537056
loop_
_publ_author_name
'Zheng, Y.-Q.'
'Peters, K.'
'Grin', Yu.'
'von Schnering, H.G.'
_publ_section_title
;
 Syntheses and crystal structures of the cluster compounds A2 ((W6 Br8)
 Br6) with A =K, Rb, Cs
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              506
_journal_page_last               512
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'Br14 Cs2 W6'
_chemical_name_systematic        'Cs2 (Br8 (W Br)6)'
_space_group_IT_number           163
_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                   10.18
_cell_length_b                   10.18
_cell_length_c                   15.125
_cell_volume                     1357.443
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Zheng_ZAACAB_1998_734.cif
_cod_data_source_block           Br14Cs2W6
_cod_database_code               1537056
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
-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
Cs1 Cs+1 0 0 0 1 0.0
Cs2 Cs+1 0.3333 0.6667 0.2367 0.5 0.0
Br3 Br-1 0.3107 0.3471 0.0855 1 0.0
W1 W+2 0.51747 0.33459 0.17914 1 0.0
Br1 Br-1 0.6667 0.3333 0.0395 1 0.0
Br2 Br-1 0.3664 0.0381 0.17739 1 0.0
