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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/47/1534788.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_1534788
loop_
_publ_author_name
'Selwyn, L.S.'
'McKinnon, W.R.'
'le Page, Y.'
_publ_section_title
;
 Chalcogen rearrangement in the Chevrel compound In Mo6 Sez S8-z at 500
 degrees C
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              10427
_journal_page_last               10432
_journal_volume                  42
_journal_year                    1990
_chemical_formula_sum            'Cu2.1 Mo6 S4.5 Se3.5'
_chemical_name_systematic        'Cu2.1 Mo6 Se3.5 S4.5'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                94.78
_cell_angle_beta                 94.78
_cell_angle_gamma                94.78
_cell_formula_units_Z            1
_cell_length_a                   6.632
_cell_length_b                   6.632
_cell_length_c                   6.632
_cell_volume                     288.473
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Selwyn_PRBMDO_1990_1752.cif
_cod_data_source_block           Cu2.1Mo6S4.5Se3.5
_cod_original_cell_volume        288.4732
_cod_original_sg_symbol_Hall     '-R 3 (-y+z,x+z,-x+y+z)'
_cod_database_code               1534788
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-x,-y,-z
-z,-x,-y
-y,-z,-x
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 0.3764 0.1309 0.7277 0.64 0.0
Se1 Se-2 0.3764 0.1309 0.7277 0.36 0.0
S2 S-2 0.1972 0.1972 0.1972 0.32 0.0
Cu1 Cu+1 0.63 0.036 -0.028 0.13 0.0
Cu2 Cu+1 0.093 0.833 0.055 0.23 0.0
Mo1 Mo+2 0.2257 0.4077 0.5427 1 0.0
Se2 Se-2 0.1972 0.1972 0.1972 0.68 0.0
