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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/14/1531460.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_1531460
loop_
_publ_author_name
'Gulay, L.D.'
'Parasyuk, O.V.'
'Olekseyuk, I.D.'
_publ_section_title
;
 Crystal structures of the Cu6 Hg0.973 Si S5.973 and Ag6 Hg0.897 Si S5.897
 compounds
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              111
_journal_page_last               114
_journal_volume                  335
_journal_year                    2002
_chemical_formula_sum            'Cu6 Hg0.973 S5.973 Si'
_chemical_name_systematic        'Cu6 Hg0.973 Si S5.973'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8938
_cell_length_b                   9.8938
_cell_length_c                   9.8938
_cell_volume                     968.477
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Gulay_JALCEU_2002_411.cif
_cod_data_source_block           Cu6Hg0.973S5.973Si1
_cod_original_cell_volume        968.4771
_cod_original_formula_sum        'Cu6 Hg0.973 S5.973 Si1'
_cod_database_code               1531460
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+1/2
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
S4 S-2 0.3817 0.1214 0.37 1 0.0
S2 S-2 0.124 0.124 0.124 1 0.0
Hg1 Hg+2 0.626 0.626 0.626 0.973 0.0
S3 S-2 0.762 0.762 0.762 0.973 0.0
S1 S-2 0.4878 0.4878 0.4878 1 0.0
Cu1 Cu+1 0.2557 0.4865 0.7555 1 0.0
Si1 Si+4 0.9952 0.9952 0.9952 1 0.0
Cu2 Cu+1 0.6616 0.1692 0.9988 1 0.0
