#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001250.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_9001250
loop_
_publ_author_name
'Bernstein, L. R.'
'Reichel, D. G.'
'Merlino, S.'
_publ_section_title
;
 Renierite crystal structure refined from Rietveld analysis of powder
 neutron-diffrection data
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1177
_journal_page_last               1181
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Cu9.36 Fe3.56 Ge1.62 S16 Zn'
_chemical_name_mineral           Renierite
_space_group_IT_number           112
_symmetry_space_group_name_Hall  'P -4 2c'
_symmetry_space_group_name_H-M   'P -4 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.6226
_cell_length_b                   10.6226
_cell_length_c                   10.5506
_cell_volume                     1190.526
_exptl_crystal_density_diffrn    4.156
_[local]_cod_chemical_formula_sum_orig 'Cu9.36 Zn Ge1.62 Fe3.56 S16'
_cod_database_code               9001250
_amcsd_database_code             AMCSD#0001277
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
y,-x,-z
-x,y,1/2-z
-x,-y,z
y,x,1/2+z
-y,x,-z
x,-y,1/2-z
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 0.24840 0.00000 0.25000 0.82000 0.02026
Cu2 0.23360 0.50000 0.25000 0.90000 0.02280
Cu3 0.00000 0.50000 0.00150 0.96000 0.01646
Cu4 0.25440 0.25850 0.51070 1.00000 0.01773
Zn 0.00000 0.00000 0.00000 1.00000 0.03040
Ge 0.00000 0.24980 0.25000 0.81000 0.00760
Fe1 0.50000 0.26460 0.25000 0.90000 0.01140
Fe2 0.50000 0.00000 0.25000 0.84000 0.01140
Fe3 0.50000 0.50000 0.00000 0.92000 0.00380
S1 0.39380 0.13900 0.12400 1.00000 0.01267
S2 0.12320 0.36990 0.11860 1.00000 0.01267
S3 0.37970 0.37660 0.37360 1.00000 0.01267
S4 0.12250 0.13980 0.38520 1.00000 0.01267