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#$Date: 2015-09-18 02:02:13 +0200 (vie 18 de sep de 2015) $
#$Revision: 157510 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/19/1531915.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_1531915
loop_
_publ_author_name
'Mancour-Billah, A.'
'Chevrel, R.'
_publ_section_title
;
 A new increasing delocalization of M = 3d-elements (Ti, Fe, Co) in the
 channels network of the ternary My Mo6 Se8 Chevrel phases
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              281
_journal_page_last               288
_journal_volume                  170
_journal_year                    2003
_chemical_formula_sum            'Mo6 Se8 Ti0.88'
_chemical_name_systematic        'Ti0.88 Mo6 Se8'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.25
_cell_angle_beta                 91.18
_cell_angle_gamma                94.72
_cell_formula_units_Z            1
_cell_length_a                   6.745
_cell_length_b                   6.668
_cell_length_c                   6.794
_cell_volume                     301.214
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Mancour-Billah_JSSCBI_2003_1473.cif
_cod_data_source_block           Mo6Se8Ti0.88
_cod_original_cell_volume        301.2143
_cod_database_code               1531915
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Se3 Se-2 0.133 0.7236 0.3778 1 0.0
Se2 Se-2 0.739 0.3557 0.1101 1 0.0
Ti1 Ti+4 0.5046 -0.0506 -0.0116 0.44 0.0
Mo3 Mo+2 0.4199 0.53288 0.22832 1 0.0
Se4 Se-2 0.2148 0.1864 0.2007 1 0.0
Mo1 Mo+2 0.23143 0.41862 0.54428 1 0.0
Mo2 Mo+2 0.54738 0.22962 0.40828 1 0.0
Se1 Se-2 0.351 0.1349 0.7145 1 0.0
