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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002390.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_9002390
loop_
_publ_author_name
'Paar, W. H.'
'Miletich, R.'
'Topa, D.'
'Criddle, A. J.'
'De Brodtkorb, M. K.'
'Amthauer, G.'
'Tippelt, G.'
_publ_section_title
;
 Suredaite, PbSnS3, a new mineral species, from the Pirquitas Ag-Sn deposit,
 NW-Argentina: Mineralogy and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1066
_journal_page_last               1075
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Fe0.01 Pb0.92 S3 Sn1.07'
_chemical_name_mineral           Suredaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.8221
_cell_length_b                   3.7728
_cell_length_c                   14.0076
_cell_volume                     466.229
_exptl_crystal_density_diffrn    5.904
_[local]_cod_chemical_formula_sum_orig 'Pb.92 Sn1.07 Fe.01 S3'
_cod_database_code               9002390
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
PbA 0.04298 0.01940 0.03380 0.00000 -0.00063 0.00000
SnA 0.04298 0.01940 0.03380 0.00000 -0.00063 0.00000
SnB 0.01459 0.01608 0.01392 0.00000 0.00125 0.00000
FeB 0.01459 0.01608 0.01392 0.00000 0.00125 0.00000
S1 0.02484 0.01226 0.01491 0.00000 -0.00876 0.00000
S2 0.00473 0.02235 0.01292 0.00000 -0.00376 0.00000
S3 0.02957 0.01082 0.01590 0.00000 -0.01252 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
PbA 0.50300 0.75000 0.17050 0.92000
SnA 0.50300 0.75000 0.17050 0.08000
SnB 0.16550 0.25000 0.05210 0.99000
FeB 0.16550 0.25000 0.05210 0.01000
S1 -0.01140 0.75000 0.10620 1.00000
S2 0.33940 0.75000 -0.00660 1.00000
S3 0.28550 0.25000 0.21320 1.00000