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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000940.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000940
loop_
_publ_author_name
'Tettenhorst, R. T.'
'Corbato, C. E.'
_publ_section_title
;
 Crystal structure of germanite, Cu26Ge4Fe4S32, determined by powder X-ray
 diffraction
;
_journal_name_full               'American Mineralogist'
_journal_page_first              943
_journal_page_last               947
_journal_volume                  69
_journal_year                    1984
_chemical_formula_sum            'Cu13 Fe2 Ge2 S16'
_chemical_name_mineral           Germanite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.5862
_cell_length_b                   10.5862
_cell_length_c                   10.5862
_cell_volume                     1186.370
_exptl_crystal_density_diffrn    4.468
_cod_original_formula_sum        'Cu13 (Ge2 Fe2) S16'
_cod_database_code               9000940
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2+z,1/2-y,1/2-x
1/2+y,1/2-x,1/2-z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
1/2+y,1/2+x,1/2+z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2-z,1/2+y,1/2-x
1/2-y,1/2+x,1/2-z
1/2-x,1/2-z,1/2+y
1/2-z,1/2-y,1/2+x
1/2-y,1/2-x,1/2+z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.00000 0.00000 1.00000 0.01520
Cu2 0.25000 0.50000 0.00000 1.00000 0.01520
Cu3 0.25000 0.00000 0.50000 1.00000 0.01520
Cu4 0.25700 0.00000 0.00000 1.00000 0.01520
Ge 0.24000 0.24000 0.24000 0.50000 0.01646
Fe 0.24000 0.24000 0.24000 0.50000 0.01646
S1 0.12100 0.12100 0.12100 1.00000 0.01646
S2 0.37900 0.36400 0.12100 1.00000 0.01646