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#$Date: 2015-10-10 04:28:50 +0200 (Sat, 10 Oct 2015) $
#$Revision: 164453 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/66/1536656.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_1536656
loop_
_publ_author_name
'Kirakci, K.'
'Cordier, S.'
'Perrin, C.'
_publ_section_title
;
 Synthesis and characterization of Cs2 Mo6 X14 (X = Br or I)
 hexamolybdenum cluster halides: efficient Mo6 cluster precursors for
 solution chemistry synthesis
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              411
_journal_page_last               416
_journal_volume                  631
_journal_year                    2005
_chemical_formula_sum            'Br14 Cs2 Mo6'
_chemical_name_systematic        'Cs2 Mo6 Br14'
_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                   10.1925
_cell_length_b                   10.1925
_cell_length_c                   15.069
_cell_volume                     1355.740
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kirakci_ZAACAB_2005_1557.cif
_cod_data_source_block           Br14Cs2Mo6
_cod_original_cell_volume        1355.74
_cod_database_code               1536656
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 0.6667 0.3333 -0.25 0.919 0.0
Cs2 Cs 1 0 0.25 0.117 0.0
Mo1 Mo 0.66547 0.18322 0.17888 1 0.0
Br2 Br 0.95927 0.32938 0.17765 1 0.0
Br3 Br 0.6533 -0.03748 0.08593 1 0.0
Cs3 Cs 1 0 0.0171 0.5 0.0
Br1 Br 0.6667 0.3333 0.04036 1 0.0
