#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004899.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_9004899
loop_
_publ_author_name
'Paar, W. H.'
'Roberts, A. C.'
'Berlepsch, P.'
'Armbruster, T.'
'Topa, D.'
'Zagler, G.'
_publ_section_title
;
 Putzite, (Cu4.7Ag3.3)8GeS6, a new mineral species, from Capillitas, Catamarca,
 Argentina: Description and crystal structure
 Locality: Capillitas, Catamarca, Argentina
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1757
_journal_page_last               1769
_journal_volume                  42
_journal_year                    2004
_chemical_formula_sum            'Ag3.48 Cu4.68 Ge S6'
_chemical_name_mineral           Putzite
_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_length_a                   10.1250
_cell_length_b                   10.1250
_cell_length_c                   10.1250
_cell_volume                     1037.971
_exptl_crystal_density_diffrn    6.001
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5670'
_[local]_cod_chemical_formula_sum_orig 'Ge Cu4.68 Ag3.48 S6'
_cod_database_code               9004899
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
x,-z,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
z,-y,-x
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
y,-x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
x,z,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
z,y,x
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
y,x,z
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
-z,-x,y
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-y,-z,x
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
z,-x,-y
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
x,-y,-z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,z,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-z,y,-x
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-y,x,-z
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-x,-z,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-z,-y,x
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-y,-x,z
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+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
Ge1 0.00000 0.50000 0.00000 1.00000 0.01270
Cu1 0.25000 0.75000 0.98040 0.50000 0.05900
Ag1 0.32790 0.47130 0.17210 0.25000 0.07200
Cu2 0.35500 0.56400 0.14500 0.14000 0.11800
Ag2 0.35500 0.56400 0.14500 0.04000 0.11800
S1 0.12500 0.62500 0.12500 1.00000 0.02080
S2 0.25000 0.75000 0.75000 1.00000 0.05100
S3 0.52060 0.52060 0.02060 0.25000 0.02300
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ge1 0.01270 0.01270 0.01270 0.00000 0.00000 0.00000
Cu1 0.07200 0.07200 0.03400 -0.03900 0.00000 0.00000
Ag1 0.06400 0.08600 0.06400 -0.00500 -0.02100 0.00500
S1 0.02080 0.02080 0.02080 -0.00640 -0.00640 -0.00640
S2 0.05100 0.05100 0.05100 0.00000 0.00000 0.00000
S3 0.02300 0.02300 0.02300 -0.00600 -0.00600 -0.00600