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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/8/10/41/8104169.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_8104169
loop_
_publ_author_name
'Raymond, C.C.'
'Miller, S.M.'
'Dorhout, P.K.'
_publ_section_title
;
 Crystal structure of dicesium tetrathiomolybdate, Cs2 Mo S4
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              775
_journal_page_last               775
_journal_volume                  210
_journal_year                    1995
_chemical_formula_sum            'Cs2 Mo S4'
_chemical_name_systematic        'Cs2 (Mo S4)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0479
_cell_length_b                   7.2463
_cell_length_c                   12.783
_cell_volume                     930.731
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Raymond_ZEKRDZ_1995_1837.cif
_cod_data_source_block           Cs2Mo1S4
_cod_original_cell_volume        930.7315
_cod_original_formula_sum        'Cs2 Mo1 S4'
_cod_database_code               8104169
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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+6 0.74773 0.25 0.57952 1 0.0
S2 S-2 0.53192 0.25 0.60535 1 0.0
S3 S-2 0.83535 0.00513 0.65092 1 0.0
Cs1 Cs+1 0.46518 0.25 0.33056 1 0.0
S1 S-2 0.7933 0.25 0.41269 1 0.0
Cs2 Cs+1 0.15733 0.25 0.60237 1 0.0
