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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/8/10/40/8104055.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_8104055
loop_
_publ_author_name
'Nilges, T.'
'Pfitzner, A.'
_publ_section_title
;
 A structural differentiation of quaternary copper argyrodites: Structure
 - property relations of high temperature ion conductors
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              281
_journal_page_last               294
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Cu7.44 I0.56 Se5.44 Si'
_chemical_name_systematic        'Cu7.44 Si Se5.44 I0.56'
_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                   10.2852
_cell_length_b                   10.2852
_cell_length_c                   10.2852
_cell_volume                     1088.023
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Nilges_ZEKRDZ_2005_1765.cif
_cod_data_source_block           Cu7.44I0.56Se5.44Si1
_cod_original_formula_sum        'Cu7.44 I0.56 Se5.44 Si1'
_cod_database_code               8104055
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
-z,-y,x
-y,z,-x
z,y,x
-y,-z,x
-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
-y,-x+1/2,z+1/2
-x,y+1/2,-z+1/2
y,x+1/2,z+1/2
z,x+1/2,y+1/2
x,-z+1/2,-y+1/2
-z,-x+1/2,y+1/2
-x,z+1/2,-y+1/2
z,-x+1/2,-y+1/2
-x,-z+1/2,y+1/2
-z,x+1/2,-y+1/2
x,z+1/2,y+1/2
y,z+1/2,x+1/2
y,-z+1/2,-x+1/2
-z,-y+1/2,x+1/2
-y,z+1/2,-x+1/2
z,y+1/2,x+1/2
-y,-z+1/2,x+1/2
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z,-y+1/2,-x+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
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
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z+1/2,-x,-y+1/2
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y+1/2,z,x+1/2
y+1/2,-z,-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
x+1/2,y+1/2,z
y+1/2,-x+1/2,-z
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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
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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
Se1 Se-2 0.6262 0.6262 0.6262 1 0.0
Cu1 Cu+1 0.0292 0.25 0.25 0.58 0.0
I1 I-1 0 0 0 0.56 0.0
Cu3 Cu+1 0.016 0.1815 0.1815 0.01 0.0
Cu2 Cu+1 0.0106 0.1684 0.1684 0.321 0.0
Si1 Si+4 0 0.5 0 1 0.0
Se3 Se-2 0 0 0 0.44 0.0
Se2 Se-2 0.244 0.256 0.256 0.25 0.0
