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#$Date: 2015-09-19 00:05:42 +0300 (Sat, 19 Sep 2015) $
#$Revision: 157910 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/25/4002539.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_4002539
loop_
_publ_author_name
'Tenailleau, C.'
'Lacorre, P.'
'Suard, E.'
'Rodriguez-Carvajal, J.'
'Crosnier-Lopez, M.P.'
_publ_section_title
;
 Effect of Mo doping on the room-temperature structure of vanadium
 sesquioxide
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              3569
_journal_page_last               3575
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Mo0.4 O3 V1.6'
_chemical_name_systematic        '(V0.8 Mo0.2)2 O3'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.9309
_cell_length_b                   4.9309
_cell_length_c                   14.2819
_cell_volume                     300.725
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Tenailleau_CMATEX_2002_243.cif
_cod_data_source_block           Mo0.4O3V1.6
_cod_original_cell_volume        300.7247
_cod_database_code               4002539
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
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
V1 V+3 0 0 0.3437 0.8 0.0
Mo1 Mo+3 0 0 0.3437 0.2 0.0
O1 O-2 0.318 0 0.25 1 0.0
