#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016324.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_9016324
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
'Schimper, H. J.'
'Dittrich, H.'
_publ_section_title
;
 The crystal structure of a synthetic orthorhombic N = 8
 member of the lillianite homologous series
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1127
_journal_page_last               1135
_journal_paper_doi               10.3749/canmin.48.5.1127
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ag2.33 Bi4.612 Pb2.058 S10'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.084
_cell_length_b                   13.453
_cell_length_c                   33.932
_cell_volume                     1864.294
_database_code_amcsd             0017871
_exptl_crystal_density_diffrn    6.991
_cod_original_formula_sum        'Pb2.058 Ag2.33 Bi4.612 S10'
_cod_database_code               9016324
_amcsd_formula_title             Ag2.25Pb2.5Bi4.25S10
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-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
Pb1 0.03170 0.03080 0.04040 0.00000 0.00000 -0.00270
Ag1 0.03170 0.03080 0.04040 0.00000 0.00000 -0.00270
Pb2 0.03130 0.04070 0.06740 0.00000 0.00000 0.00000
Bi1 0.02710 0.02890 0.03090 0.00000 0.00000 0.00120
Bi2 0.03220 0.03450 0.03380 0.00000 0.00000 0.00050
Ag2 0.03220 0.03450 0.03380 0.00000 0.00000 0.00050
Bi3 0.03070 0.03740 0.03930 0.00000 0.00000 0.00110
Ag3 0.03070 0.03740 0.03930 0.00000 0.00000 0.00110
S1 0.03300 0.03300 0.05500 0.00000 0.00000 -0.00600
S2 0.03200 0.03000 0.02700 0.00000 0.00000 0.00100
S3 0.02900 0.03200 0.05300 0.00000 0.00000 -0.01200
S4 0.04000 0.03900 0.04100 0.00000 0.00000 0.00400
S5 0.02800 0.02800 0.05700 0.00000 0.00000 0.00000
S6 0.03600 0.03600 0.04500 0.00000 0.00000 -0.00400
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
Pb1 0.00000 0.09232 0.42149 0.52900 0.03430
Ag1 0.00000 0.09232 0.42149 0.47100 0.03430
Pb2 0.00000 0.27343 0.25000 1.00000 0.04650
Bi1 0.00000 0.18070 0.63252 1.00000 0.02900
Bi2 0.00000 0.36320 0.47431 0.74200 0.03350
Ag2 0.00000 0.36320 0.47431 0.25800 0.03350
Bi3 0.00000 0.45846 0.68301 0.56400 0.03580
Ag3 0.00000 0.45846 0.68301 0.43600 0.03580
S1 0.00000 0.00000 0.50000 1.00000 0.04100
S2 0.00000 0.09056 0.70066 1.00000 0.02900
S3 0.00000 0.19142 0.34185 1.00000 0.03780
S4 0.00000 0.27505 0.54923 1.00000 0.03980
S5 0.00000 0.36942 0.75000 1.00000 0.03800
S6 0.00000 0.45315 0.39715 1.00000 0.03890