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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/4/00/25/4002534.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_4002534
loop_
_publ_author_name
'Vaqueiro, P.'
'Kosidowski, M.L.'
'Powell, A.V.'
_publ_section_title
;
 Structural distortions of the metal dichalcogenide units in A Mo2 S4 (A =
 V, Cr, Fe, Co) and magnetic and electrical properties
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              1201
_journal_page_last               1209
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Cr Mo2 S4'
_chemical_name_systematic        'Cr (Mo S2)2'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.949
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8431
_cell_length_b                   6.4964
_cell_length_c                   12.8221
_cell_volume                     901.570
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Vaqueiro_CMATEX_2002_220.cif
_cod_data_source_block           Cr1Mo2S4
_cod_original_cell_volume        901.5698
_cod_original_formula_sum        'Cr1 Mo2 S4'
_cod_database_code               4002534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
x+1/2,-y+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
S3 S-2 0.59 0.63 0.31 1 0.0
Cr2 Cr+2 0.588 0.391 0.453 1 0.0
Mo2 Mo+3 0.4264 0.9014 0.1918 1 0.0
S6 S-2 0.576 0.371 0.09 1 0.0
S1 S-2 0.302 0.12 0.056 1 0.0
S2 S-2 0.365 0.871 0.344 1 0.0
S7 S-2 0.318 0.625 0.062 1 0.0
Mo3 Mo+3 0.432 0.3516 0.194 1 0.0
Mo1 Mo+3 0.7382 0.63 0.207 1 0.0
S5 S-2 0.599 0.118 0.314 1 0.0
Cr1 Cr+2 0.598 0.108 -0.043 1 0.0
Mo4 Mo+3 0.7412 0.121 0.2078 1 0.0
S4 S-2 0.573 0.881 0.088 1 0.0
S8 S-2 0.362 0.371 0.346 1 0.0
