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#$Date: 2015-10-10 06:47:30 +0200 (Sat, 10 Oct 2015) $
#$Revision: 165025 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/70/1537051.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_1537051
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 K2 W6'
_chemical_name_systematic        'K2 (Br8 (W Br)6)'
_space_group_IT_number           201
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.808
_cell_length_b                   13.808
_cell_length_c                   13.808
_cell_volume                     2632.645
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Zheng_ZAACAB_1998_732.cif
_cod_data_source_block           Br14K2W6
_cod_database_code               1537051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z
x,-y+1/2,-z+1/2
-x+1/2,y,-z+1/2
z,x,y
-z+1/2,-x+1/2,y
z,-x+1/2,-y+1/2
-z+1/2,x,-y+1/2
y,z,x
y,-z+1/2,-x+1/2
-y+1/2,z,-x+1/2
-y+1/2,-z+1/2,x
-x,-y,-z
x-1/2,y-1/2,-z
-x,y-1/2,z-1/2
x-1/2,-y,z-1/2
-z,-x,-y
z-1/2,x-1/2,-y
-z,x-1/2,y-1/2
z-1/2,-x,y-1/2
-y,-z,-x
-y,z-1/2,x-1/2
y-1/2,-z,x-1/2
y-1/2,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
Br2 Br-1 0.1968 0.0502 -0.1139 1 0.0
W1 W+2 0.12425 -0.03126 0.04199 1 0.0
K2 K+1 0.25 0.75 0.75 0.67 0.0
K1 K+1 0.5 0 0 1 0.0
Br1 Br-1 0.1348 0.1348 0.1348 1 0.0
Br3 Br-1 0.2977 -0.0761 0.0981 1 0.0
