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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/8/10/40/8104051.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_8104051
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            'Cl Cu6.2 P S5'
_chemical_name_systematic        'Cu6.2 P S5 Cl'
_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                   9.6828
_cell_length_b                   9.6828
_cell_length_c                   9.6828
_cell_volume                     907.827
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Nilges_ZEKRDZ_2005_1762.cif
_cod_data_source_block           Cl1Cu6.2P1S5
_cod_original_cell_volume        907.8267
_cod_original_formula_sum        'Cl1 Cu6.2 P1 S5'
_cod_database_code               8104051
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
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z,-x,-y
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x,z,y
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z,y,x
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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,y+1/2,x+1/2
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x+1/2,-y,-z+1/2
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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
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
Cu4 Cu+1 0.0185 0.1847 0.1847 0.0001 0.0
Cu2 Cu+1 0.017 0.1805 0.1805 0.229 0.0
Cu1 Cu+1 0.0246 0.25 0.25 0.531 0.0
Cu3 Cu+1 0.116 0.116 0.116 0.067 0.0
P1 P+5 0 0.5 0 1.00008 0.0
Cl1 Cl-1 0 0 0 1.00008 0.0
S1 S-2 0.62228 0.62228 0.62228 1.00002 0.0
S2 S-2 0.25 0.25 0.25 1.00008 0.0
