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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/1/52/96/1529637.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_1529637
loop_
_publ_author_name
'Bino, A.'
'Hutchinson, B.'
'Marler, D.O.'
'Farquharson, S.'
'Cotton, F.A.'
'Spencer, B.'
'Kincaid, J.'
_publ_section_title
;
 Structural and vibrational characteristics of the
 tetrasulfatodimolybdenum ions with Mo-Mo bond orders of 3.5 and 4.0
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              295
_journal_page_last               300
_journal_volume                  133
_journal_year                    1987
_chemical_formula_sum            'Br H8 K4 Mo2 O20 S4'
_chemical_name_systematic        'K4 (Mo2 (S O4)4 Br) (H2 O)4'
_space_group_IT_number           128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.903
_cell_length_b                   11.903
_cell_length_c                   8.021
_cell_volume                     1136.427
_citation_journal_id_ASTM        ICHAA3
_cod_data_source_file            Bino_ICHAA3_1987_1555.cif
_cod_data_source_block           H8Br1K4Mo2O20S4
_cod_original_formula_sum        'H8 Br1 K4 Mo2 O20 S4'
_cod_database_code               1529637
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x-1/2,y-1/2,z-1/2
-y-1/2,-x-1/2,z-1/2
x-1/2,-y-1/2,z-1/2
y-1/2,x-1/2,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
O3 O-2 0.2249 0.2982 0 1 0.0
S1 S+6 0.2707 0.4087 0 1 0.0
O4 O-2 0.1879 0.4958 0 1 0.0
O1 O-2 0.3466 0.4211 0.1517 1 0.0
Mo1 Mo+2 0 0 0.3648 1 0.0
O2 O-2 0.48 0.2173 -0.5 1 0.0
Br1 Br-1 0 0 0 1 0.0
K1 K+1 0.3338 0.1662 -0.25 1 0.0
