#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/22/4002281.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_4002281
loop_
_publ_author_name
'Vaqueiro, P.'
'Powell, A.V.'
_publ_section_title
;
 Structures and properties of new ordered defect phases in the vanadium
 chromium sulfide system
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              2705
_journal_page_last               2714
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Cr0.941 S2 V0.578'
_chemical_name_systematic        '(V0.252 Cr0.267) (V0.326 Cr0.674) S2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.68
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9461
_cell_length_b                   3.3773
_cell_length_c                   11.2353
_cell_volume                     225.528
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Vaqueiro_CMATEX_2000_1038.cif
_cod_data_source_block           Cr0.941S2V0.578
_cod_original_cell_volume        225.5277
_cod_original_sg_symbol_Hall     '-C 2y (x,y,-x+z)'
_cod_database_code               4002281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
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
S1 S-2 0.3383 0 0.3645 1 0.0
Cr2 Cr+2 0.5 0.5 0 0.031 0.0
Cr1 Cr+2 0 0 0 0.503 0.0
Cr3 Cr+2 -0.0231 0 0.2581 0.674 0.0
S2 S-2 0.3343 0 0.8831 1 0.0
V2 V+2 0.5 0.5 0 0.007 0.0
V1 V+2 0 0 0 0.497 0.0
V3 V+2 -0.0231 0 0.2581 0.326 0.0
