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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/8/10/40/8104046.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_8104046
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            'Br0.25 Cu7.75 Ge S5.75'
_chemical_name_systematic        'Cu7.75 Ge S5.75 Br0.25'
_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                   9.9398
_cell_length_b                   9.9398
_cell_length_c                   9.9398
_cell_volume                     982.049
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Nilges_ZEKRDZ_2005_1756.cif
_cod_data_source_block           Br0.25Cu7.75Ge1S5.75
_cod_original_cell_volume        982.0486
_cod_original_formula_sum        'Br0.25 Cu7.75 Ge1 S5.75'
_cod_database_code               8104046
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
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x,y+1/2,z+1/2
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z,x+1/2,y+1/2
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z+1/2,-x+1/2,-y
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x+1/2,z+1/2,y
y+1/2,z+1/2,x
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-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
S3 S-2 0 0 0 0.75 0.0
S1 S-2 0.373 0.373 0.373 1 0.0
Br1 Br-1 0 0 0 0.25 0.0
Cu4 Cu+1 -0.0224 0.1849 0.1849 0.025 0.0
Ge1 Ge+4 0 0.5 0 1 0.0
Cu2 Cu+1 -0.036 0.175 0.175 0.21 0.0
Cu3 Cu+1 0.037 0.156 0.156 0.15 0.0
Cu1 Cu+1 -0.0256 0.25 0.25 0.52 0.0
S2 S-2 0.75 0.75 0.75 1 0.0
