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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/64/2106464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106464
loop_
_publ_author_name
'Yvon, K.'
'Paoli, A.'
'Fluekiger, R.'
'Chevrel, R.'
_publ_section_title
;
 Positional disorder and non-stoichiometry in Cu2-x Mo3 S4 compounds. I.
 Single-crystal studies of Cu2-x Mo3 S4 (x=1.1, 0.62, 0.53, 0.17) at room
 temperature
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              3066
_journal_page_last               3072
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Cu1.38 Mo3 S4'
_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                   9.713
_cell_length_b                   9.713
_cell_length_c                   10.213
_cell_volume                     834.432
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Yvon_ACBCAR_1977_669.cif
_cod_data_source_block           Cu1.38Mo3S4
_cod_original_cell_volume        834.4317
_cod_database_code               2106464
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
S1 S 0.30754 0.27713 0.4097 1 0.0
Mo1 Mo 0.01484 0.16564 0.39103 1 0.0
S2 S 0 0 0.20195 1 0.0
Cu2 Cu 0.1469 0.23611 0.8967 0.22 0.0
Cu1 Cu 0.72397 0.48711 0.33172 0.24 0.0
