#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013432.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_9013432
loop_
_publ_author_name
'Callegari, A. M.'
'Boiocchi, M.'
_publ_section_title
;
 Aschamalmite (Pb6Bi2S9): crystal structure and ordering scheme for Pb and Bi atoms
 Locality: Susa Valley, Piedmont, Italy
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              83
_journal_page_last               94
_journal_volume                  73
_journal_year                    2009
_chemical_formula_sum            'Bi2.76 Pb5.24 S9'
_chemical_name_mineral           Aschamalmite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.94
_cell_angle_gamma                90
_cell_length_a                   13.719
_cell_length_b                   4.132
_cell_length_c                   31.419
_cell_volume                     1780.806
_exptl_crystal_density_diffrn    7.277
_[local]_cod_chemical_formula_sum_orig 'Pb5.24 Bi2.76 S9'
_cod_database_code               9013432
_amcsd_database_code             AMCSD#0012186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
PbMe1 0.42150 0.00000 0.24620 1.00000 0.03640
PbMe2A 0.50000 0.00000 0.00000 0.76000 0.01490
BiMe2A 0.50000 0.00000 0.00000 0.24000 0.01490
PbMe2B 0.50000 0.00000 0.50000 0.86000 0.01450
BiMe2B 0.50000 0.00000 0.50000 0.14000 0.01450
PbMe3A 0.22980 0.00000 0.05800 1.00000 0.01630
PbMe3B 0.22790 0.00000 0.44190 0.99000 0.01520
BiMe3B 0.22790 0.00000 0.44190 0.01000 0.01520
BiMe4A 0.68830 0.00000 0.17490 0.61000 0.01750
PbMe4A 0.68830 0.00000 0.17490 0.39000 0.01750
BiMe4B 0.67730 0.00000 0.32530 0.84000 0.01720
PbMe4B 0.67730 0.00000 0.32530 0.16000 0.01720
PbMe5A 0.96010 0.00000 0.11880 0.62000 0.01630
BiMe5A 0.96010 0.00000 0.11880 0.38000 0.01630
BiMe5B 0.95230 0.00000 0.38030 0.73000 0.01400
PbMe5B 0.95230 0.00000 0.38030 0.27000 0.01400
S1A 0.05520 0.00000 0.19480 1.00000 0.02050
S1B 0.03810 0.00000 0.30470 1.00000 0.02490
S2A 0.58910 0.00000 0.08580 1.00000 0.01980
S2B 0.58120 0.00000 0.41320 1.00000 0.01990
S3 0.78140 0.00000 0.24910 1.00000 0.01950
S4A 0.32910 0.00000 0.14740 1.00000 0.02130
S4B 0.32400 0.00000 0.35640 1.00000 0.02320
S5A 0.86140 0.00000 0.02650 1.00000 0.01920
S5B 0.86000 0.00000 0.47180 1.00000 0.01610