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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014736.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_9014736
loop_
_publ_author_name
'Bindi, L.'
'Nestola, F.'
'Kolitsch, U.'
'Guastoni, A.'
'Zorzi, F.'
_publ_section_title
;
 Fassinaite, Pb22+(S2O3)(CO3), the first mineral with coexisting
 thiosulphate and carbonate groups: description and crystal structure
 Note: Sample ID FAS-03
 Baden-Wurttemberg, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2721
_journal_page_last               2732
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'Friedrich-Christian mine, Schapbach, Black Forest,'
_chemical_formula_sum            'C O6 Pb2 S2'
_chemical_name_mineral           Fassinaite
_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                   16.326
_cell_length_b                   8.773
_cell_length_c                   4.583
_cell_volume                     656.414
_database_code_amcsd             0018573
_exptl_crystal_density_diffrn    5.935
_[local]_cod_chemical_formula_sum_orig 'Pb2 S2 C O6'
_cod_database_code               9014736
loop_
_space_group_symop_operation_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
Pb 0.01860 0.01870 0.02420 -0.00110 -0.00110 -0.00070
S1 0.01300 0.01400 0.01900 0.00000 -0.00100 0.00000
C 0.01300 0.01800 0.02000 0.00000 0.00600 0.00000
O1 0.01600 0.02700 0.01900 0.00000 0.00700 0.00000
O2 0.02300 0.02700 0.03200 -0.00600 0.00900 -0.01200
O3 0.01900 0.01500 0.02200 -0.00500 -0.00400 0.00200
O4 0.03700 0.03000 0.01800 0.00000 0.01100 0.00000
S2 0.01700 0.02100 0.02100 0.00000 -0.00400 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.13597 0.48701 0.58424 0.02050
S1 0.00300 0.25000 0.07340 0.01550
C 0.71150 0.25000 0.37300 0.01700
O1 0.06040 0.25000 0.82700 0.02100
O2 0.27580 0.62030 0.50200 0.02700
O3 0.01380 0.11100 0.25200 0.01900
O4 0.18720 0.25000 0.39400 0.02800
S2 0.88530 0.25000 0.92760 0.01970