#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000093.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_9000093
loop_
_publ_author_name
'Born, L.'
'Hellner, E.'
_publ_section_title
;
 A structural proposal for boulangerite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1266
_journal_page_last               1271
_journal_volume                  45
_journal_year                    1960
_chemical_formula_sum            'Pb4.5 S11 Sb4.5'
_chemical_name_mineral           Boulangerite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'B -2 -2b'
_symmetry_space_group_name_H-M   'B b 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   42.28
_cell_length_b                   23.46
_cell_length_c                   8.07
_cell_volume                     8004.543
_exptl_crystal_density_diffrn    3.042
_[local]_cod_chemical_formula_sum_orig 'Pb4.5 Sb4.5 S11'
_cod_original_cell_volume        8004.542
_cod_database_code               9000093
_amcsd_database_code             AMCSD#0000095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2+y,z
1/2-x,1/2+y,1/2+z
x,y,-z
1/2+x,y,1/2-z
-x,1/2+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
Pb1 0.30700 0.16000 0.25000 1.00000
Pb2 0.11700 0.49800 0.25000 1.00000
Pb3 0.20600 0.32300 0.25000 1.00000
Pb4 0.45800 0.43300 0.75000 0.50000
Sb4 0.45800 0.43300 0.75000 0.50000
Pb5 0.13200 0.09800 0.75000 0.50000
Sb5 0.13200 0.09800 0.75000 0.50000
Pb6 0.48600 0.12900 0.75000 0.50000
Sb6 0.48600 0.12900 0.75000 0.50000
Sb7 0.28700 0.46200 0.75000 1.00000
Sb8 0.04600 0.23200 0.25000 1.00000
Sb9a 0.38800 0.28300 0.75000 0.50000
Sb9b 0.37200 0.30700 0.75000 0.50000
S1 0.06900 0.01700 0.25000 1.00000
S2 0.24700 0.02800 0.25000 1.00000
S3 0.15600 0.17500 0.25000 1.00000
S4 0.42000 0.21900 0.25000 1.00000
S5 0.33000 0.37500 0.25000 1.00000
S6 0.37200 0.08800 0.75000 1.00000
S7 0.01400 0.13800 0.75000 1.00000
S8 0.27800 0.25100 0.75000 1.00000
S9 0.09600 0.29500 0.75000 1.00000
S10 0.18600 0.41500 0.75000 1.00000
S11 0.01300 0.44100 0.75000 1.00000