#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/89/1528933.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_1528933
loop_
_publ_author_name
'Towle, L.C.'
'Oberbeck, V.'
'Stajdohar, R.E.'
'Brown, B.E.'
_publ_section_title
;
 Molybdenum Diselenide: Rhombohedral High Pressure - High Temperature
 Polymorph
;
_journal_name_full               Science
_journal_page_first              895
_journal_page_last               896
_journal_volume                  154
_journal_year                    1966
_chemical_formula_sum            'Mo Se2'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.292
_cell_length_b                   3.292
_cell_length_c                   19.392
_cell_volume                     182.001
_citation_journal_id_ASTM        SCIEAS
_cod_data_source_file            Towle_SCIEAS_1966_382.cif
_cod_data_source_block           Mo1Se2
_cod_original_cell_volume        182.0006
_cod_original_formula_sum        'Mo1 Se2'
_cod_database_code               1528933
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,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
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+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
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+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
Se1 Se-2 0.6667 0.3333 0.083 1 0.0
Mo1 Mo+4 0.3333 0.6667 0 1 0.0
Se2 Se-2 0.3333 0.6667 0.25 1 0.0
