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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/8/10/40/8104054.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_8104054
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            'Cu7.52 Ge I0.48 Se5.52'
_chemical_name_systematic        'Cu7.52 Ge Se5.52 I0.48'
_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                   10.3799
_cell_length_b                   10.3799
_cell_length_c                   10.3799
_cell_volume                     1118.355
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Nilges_ZEKRDZ_2005_1764.cif
_cod_data_source_block           Cu7.52Ge1I0.48Se5.52
_cod_original_cell_volume        1118.354
_cod_original_formula_sum        'Cu7.52 Ge1 I0.48 Se5.52'
_cod_database_code               8104054
loop_
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x,y,z
y,-x,-z
-x,-y,z
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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
Cu3 Cu+1 0 0.2 0 0.059 0.0
Cu2 Cu+1 -0.0087 0.1726 0.1726 0.27 0.0
I1 I-1 0 0 0 0.48 0.0
Se3 Se-2 0 0 0 0.52 0.0
Ge1 Ge+4 0 0.5 0 1 0.0
Cu1 Cu+1 -0.0292 0.25 0.25 0.53 0.0
Se2 Se-2 0.75 0.75 0.75 1 0.0
Cu4 Cu+1 -0.0169 0.1825 0.1825 0.062 0.0
Se1 Se-2 0.3712 0.3712 0.3712 1 0.0
