#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/57/9015735.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_9015735
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-01
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2721
_journal_page_last               2732
_journal_paper_doi               10.1180/minmag.2011.075.6.2721
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'Trentini mine, Mount Naro, Vicenza Province, Veneto, Italy'
_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                   16.320
_cell_length_b                   8.7616
_cell_length_c                   4.5809
_cell_formula_units_Z            4
_cell_volume                     655.020
_database_code_amcsd             0018571
_exptl_crystal_density_diffrn    5.948
_cod_original_formula_sum        'Pb2 S2 C O6'
_cod_database_code               9015735
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 0.01780 0.01970 0.02650 -0.00100 -0.00150 -0.00090
S1 0.01500 0.01900 0.00800 0.00000 -0.00900 0.00000
C 0.01000 0.02000 0.03000 0.00000 -0.01000 0.00000
O1 0.00400 0.04000 0.02000 0.00000 0.00800 0.00000
O2 0.02300 0.02800 0.01200 -0.01900 0.01200 -0.01100
O3 0.02000 0.02100 0.02300 0.00100 -0.00800 -0.00200
O4 0.03000 0.02000 0.02000 0.00000 -0.01000 0.00000
S2 0.01300 0.02500 0.02000 0.00000 -0.00300 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 0.13583 0.48701 0.58420 0.02130
S1 0.00310 0.25000 0.06900 0.01400
C 0.71300 0.25000 0.38700 0.01900
O1 0.06200 0.25000 0.82800 0.02100
O2 0.27570 0.62300 0.50100 0.02100
O3 0.01390 0.11100 0.25100 0.02100
O4 0.18700 0.25000 0.38800 0.02300
S2 0.88500 0.25000 0.92900 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018571
