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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/1/53/35/1533588.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_1533588
loop_
_publ_author_name
'Gulay, L.D.'
'Parasyuk, O.V.'
'Romanyuk, Ya.E.'
'Olekseyuk, I.D.'
_publ_section_title
;
 Crystal structure of the Cu5.976 Hg0.972 Si Se6 compound
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              121
_journal_page_last               125
_journal_volume                  367
_journal_year                    2004
_chemical_formula_sum            'Cu5.976 Hg0.972 Se6 Si'
_chemical_name_systematic        'Cu5.976 Hg0.972 (Si Se6)'
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3013
_cell_length_b                   10.3013
_cell_length_c                   10.3013
_cell_volume                     1093.141
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Gulay_JALCEU_2004_1394.cif
_cod_data_source_block           Cu5.976Hg0.972Se6Si1
_cod_original_formula_sum        'Cu5.976 Hg0.972 Se6 Si1'
_cod_database_code               1533588
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y,-z
-y,-x,z
-x,y,-z
y,x,z
z,x,y
x,-z,-y
-z,-x,y
-x,z,-y
z,-x,-y
-x,-z,y
-z,x,-y
x,z,y
y,z,x
y,-z,-x
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-y,z,-x
z,y,x
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-z,y,-x
z,-y,-x
x,y+1/2,z+1/2
y,-x+1/2,-z+1/2
-x,-y+1/2,z+1/2
-y,x+1/2,-z+1/2
x,-y+1/2,-z+1/2
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-x,y+1/2,-z+1/2
y,x+1/2,z+1/2
z,x+1/2,y+1/2
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-z,-x+1/2,y+1/2
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z,-x+1/2,-y+1/2
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x,z+1/2,y+1/2
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z,y+1/2,x+1/2
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x+1/2,y,z+1/2
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-x+1/2,-y,z+1/2
-y+1/2,x,-z+1/2
x+1/2,-y,-z+1/2
-y+1/2,-x,z+1/2
-x+1/2,y,-z+1/2
y+1/2,x,z+1/2
z+1/2,x,y+1/2
x+1/2,-z,-y+1/2
-z+1/2,-x,y+1/2
-x+1/2,z,-y+1/2
z+1/2,-x,-y+1/2
-x+1/2,-z,y+1/2
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x+1/2,z,y+1/2
y+1/2,z,x+1/2
y+1/2,-z,-x+1/2
-z+1/2,-y,x+1/2
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z+1/2,y,x+1/2
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-z+1/2,y,-x+1/2
z+1/2,-y,-x+1/2
x+1/2,y+1/2,z
y+1/2,-x+1/2,-z
-x+1/2,-y+1/2,z
-y+1/2,x+1/2,-z
x+1/2,-y+1/2,-z
-y+1/2,-x+1/2,z
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y+1/2,x+1/2,z
z+1/2,x+1/2,y
x+1/2,-z+1/2,-y
-z+1/2,-x+1/2,y
-x+1/2,z+1/2,-y
z+1/2,-x+1/2,-y
-x+1/2,-z+1/2,y
-z+1/2,x+1/2,-y
x+1/2,z+1/2,y
y+1/2,z+1/2,x
y+1/2,-z+1/2,-x
-z+1/2,-y+1/2,x
-y+1/2,z+1/2,-x
z+1/2,y+1/2,x
-y+1/2,-z+1/2,x
-z+1/2,y+1/2,-x
z+1/2,-y+1/2,-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
Se3 Se-2 0 0 0 1 0.0
Se2 Se-2 0.25 0.25 0.25 1 0.0
Si1 Si+4 0.75 0.75 0.75 1 0.0
Se1 Se-2 0.6252 0.6252 0.6252 1 0.0
Hg1 Hg+2 0.4419 0.4419 0.2277 0.081 0.0
Cu1 Cu+1 0.483 0.483 0.2261 0.206 0.0
Cu2 Cu+1 0.383 0.416 0.2285 0.146 0.0
