#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012885.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_9012885
loop_
_publ_author_name
'Takeuchi, Y.'
'Takagi, J.'
_publ_section_title
;
 The structure of heyrovskyite (6PbS*Bi2S3)
 Locality: Yakuki mine, Fukushima Prefecture, Japan
;
_journal_name_full               'Proceedings of the Japan Academy'
_journal_page_first              76
_journal_page_last               79
_journal_volume                  50
_journal_year                    1974
_chemical_formula_sum            'Bi2 Pb6 S9'
_chemical_name_mineral           Heyrovskyite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.712
_cell_length_b                   31.210
_cell_length_c                   4.131
_cell_volume                     1767.868
_exptl_crystal_density_diffrn    7.326
_[local]_cod_chemical_formula_sum_orig 'Pb6 Bi2 S9'
_cod_database_code               9012885
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,1/2-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,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
-x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-z
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
PbM1 0.04134 0.06366 0.05345 0.00000 0.00000 0.00000
PbM2 0.02810 0.02319 0.02521 0.00022 0.00000 0.00000
PbM3 0.02705 0.02714 0.02710 0.00087 0.00000 0.00000
PbM4 0.03962 0.02911 0.03344 -0.00065 0.00000 0.00000
BiM4 0.03962 0.02911 0.03344 -0.00065 0.00000 0.00000
PbM5 0.02743 0.02319 0.02571 -0.00043 0.00000 0.00000
BiM5 0.02743 0.02319 0.02571 -0.00043 0.00000 0.00000
S1 0.03877 0.02763 0.02888 0.00152 0.00000 0.00000
S2 0.03229 0.03010 0.02799 0.00173 0.00000 0.00000
S3 0.04258 0.01974 0.02672 0.00000 0.00000 0.00000
S4 0.03772 0.03948 0.03129 0.01019 0.00000 0.00000
S5 0.03286 0.02566 0.02217 0.00238 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
PbM1 0.41740 0.25000 0.00000 1.00000
PbM2 0.00000 0.00000 0.50000 1.00000
PbM3 0.22900 0.05830 0.00000 1.00000
PbM4 0.18150 0.17500 0.50000 0.50000
BiM4 0.18150 0.17500 0.50000 0.50000
PbM5 0.45640 0.11990 0.50000 0.50000
BiM5 0.45640 0.11990 0.50000 0.50000
S1 0.04630 0.19550 0.00000 1.00000
S2 0.08470 0.08630 0.50000 1.00000
S3 0.27720 0.25000 0.50000 1.00000
S4 0.32990 0.14700 0.00000 1.00000
S5 0.35980 0.02690 0.50000 1.00000