#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007449.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_9007449
loop_
_publ_author_name
'Dornberger-Schiff K'
'Hohne, E.'
_publ_section_title
;
 Die kristallstruktur des betechtinit Pb2(Cu,Fe)21S15
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              646
_journal_page_last               651
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'Cu21.332 Pb2 S15'
_chemical_name_mineral           Betekhtinite
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.86
_cell_length_b                   14.67
_cell_length_c                   22.80
_cell_volume                     1291.077
_exptl_crystal_density_diffrn    5.790
_[local]_cod_chemical_formula_sum_orig 'Pb2 Cu21.332 S15'
_cod_database_code               9007449
_amcsd_database_code             AMCSD#0009168
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb 0.00000 0.14700 0.00000 1.00000
Cu1 0.50000 0.36400 0.06700 1.00000
Cu2 0.00000 0.50000 0.06400 1.00000
Cu3 0.00000 0.50000 0.18500 1.00000
Cu4 0.00000 0.26600 0.14100 1.00000
Cu5 0.00000 0.09700 0.23300 1.00000
Cu6 0.50000 0.24800 0.21200 0.50000
Cu7 0.50000 0.11700 0.16700 0.50000
Cu8 0.50000 0.03400 0.10100 0.33300
S1 0.50000 0.22000 0.09600 1.00000
S2 0.00000 0.37500 0.00000 1.00000
S3 0.50000 0.50000 0.11700 1.00000
S4 0.00000 0.36000 0.22200 1.00000
S5 0.00000 0.00000 0.15000 1.00000
S6 0.50000 0.00000 0.00000 1.00000