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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008606.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_1008606
loop_
_publ_author_name
'Baillif, R'
'Yvon, K'
'Fluekiger, R'
'Muller, J'
_publ_section_title
;
The tricilic structure of Cu~1.8~ Mo~6~ S~8~ in the superconducting
state
;
_journal_coden_ASTM              JLTPAC
_journal_name_full               'Journal of Low Temperature Physics'
_journal_page_first              2319
_journal_page_last               2379
_journal_volume                  37
_journal_year                    1979
_chemical_formula_structural     'CU1.8 MO6 S8'
_chemical_formula_sum            'Cu1.8 Mo6 S8'
_chemical_name_systematic
;
COPPER MOLYBDENUM SULFIDE (1.8/6/8) - AT 250K
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.89(4)
_cell_angle_beta                 93.44(4)
_cell_angle_gamma                95.74(4)
_cell_formula_units_Z            1
_cell_length_a                   6.479(3)
_cell_length_b                   6.569(3)
_cell_length_c                   6.559(3)
_cell_volume                     275.0
_cod_database_code               1008606
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo2+ 2 i 0.22 0.406 0.543 1. 0 d
Mo2 Mo2+ 2 i 0.406 0.537 0.221 1. 0 d
Mo3 Mo2+ 2 i 0.544 0.219 0.401 1. 0 d
S1 S2- 2 i 0.373 0.141 0.716 1. 0 d
S2 S2- 2 i 0.137 0.717 0.381 1. 0 d
S3 S2- 2 i 0.728 0.383 0.126 1. 0 d
S4 S2- 2 i 0.204 0.196 0.2 1. 0 d
Cu1 Cu2+ 2 i 0.159 -0.058 0.909 0.9 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo2+ 2.070
S2- -2.000
Cu2+ 2.000