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#$Date: 2018-09-27 06:13:35 +0200 (Thu 27 de Sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/96/1539630.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_1539630
loop_
_publ_author_name
'Bars, O.'
'Guillevic, J.'
'Grandjean, D.'
_publ_section_title
;
 Etude structurale de combinaisons sulfurees et seleniees du molybdene: I.
 Structure cristalline de Mo3 Se4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              48
_journal_page_last               57
_journal_volume                  6
_journal_year                    1973
_chemical_formula_sum            'Mo3 Se4'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.545
_cell_length_b                   9.545
_cell_length_c                   11.21
_cell_volume                     884.480
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Bars_JSSCBI_1973_443.cif
_cod_data_source_block           Mo3Se4
_cod_original_cell_volume        884.4802
_cod_database_code               1539630
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
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
-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
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
-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
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 0.829 0.8479 0.394 1 0.0
Se2 Se 0.9621 0.6724 0.4171 1 0.0
Se1 Se 0 0 0.2137 1 0.0
