#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015122.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_9015122
loop_
_publ_author_name
'Takagi, J.'
'Takeuchi, Y.'
_publ_section_title
;
 The crystal structure of lillianite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              649
_journal_page_last               651
_journal_paper_doi               10.1107/S0567740872002924
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        'Tsubakihara mine, Gifu Prefecture, Japan'
_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                   13.5350
_cell_length_b                   20.451
_cell_length_c                   4.104
_cell_volume                     1136.005
_database_code_amcsd             0018399
_exptl_crystal_density_diffrn    7.203
_cod_original_formula_sum        'Pb3 Bi2 S6'
_cod_database_code               9015122
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 0.08960 0.13380 0.50000 0.50000 0.02001
BiM1 0.08960 0.13380 0.50000 0.50000 0.02001
PbM2 0.36350 0.04950 0.50000 0.50000 0.01507
BiM2 0.36350 0.04950 0.50000 0.50000 0.01507
PbM3 0.32390 0.25000 0.00000 1.00000 0.03825
S1 0.23860 0.09560 0.00000 1.00000 0.02558
S2 0.00000 0.00000 0.50000 1.00000 0.02736
S3 0.18220 0.25000 0.50000 1.00000 0.02052
S4 0.45610 0.16300 0.50000 1.00000 0.01798
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018399