#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014172.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_9014172
loop_
_publ_author_name
'Olsen, L. A.'
'Balic Zunic, T.'
'Makovicky, E.'
_publ_section_title
;
 High-pressure anisotropic distortion of Pb3Bi2S6: a pressure-induced,
 reversible phase transition with migration of chemical bonds
 Note: P = 3.73 GPa
 Note: occupancies not refined
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6756
_journal_page_last               6762
_journal_paper_doi               10.1021/ic800380p
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi2 Pb3 S6'
_chemical_name_mineral           Lillianite
_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                   13.216
_cell_length_b                   20.163
_cell_length_c                   4.03
_cell_volume                     1073.891
_database_code_amcsd             0018403
_exptl_crystal_density_diffrn    7.620
_cod_original_formula_sum        'Pb3 Bi2 S6'
_cod_database_code               9014172
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
PbM1 0.08852 0.13359 0.50000 0.50000 0.01600
BiM1 0.08852 0.13359 0.50000 0.50000 0.01600
PbM2 0.36091 0.04793 0.50000 0.50000 0.01630
BiM2 0.36091 0.04793 0.50000 0.50000 0.01630
PbM3 0.32920 0.25000 0.00000 1.00000 0.02490
S1 0.23410 0.09810 0.00000 1.00000 0.02400
S2 0.00000 0.00000 0.50000 1.00000 0.03000
S3 0.17870 0.25000 0.50000 1.00000 0.01700
S4 0.45180 0.16840 0.50000 1.00000 0.01800