#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014747.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_9014747
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
_publ_section_title
;
 Structures and classification of indium sulfosalts, and the crystal structure
 of Sn12In19(Se,S)41
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              397
_journal_page_last               422
_journal_paper_doi               10.3749/canmin.50.2.397
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'In19 S19.6 Se21.4 Sn12'
_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                 102.56
_cell_angle_gamma                90
_cell_length_a                   56.29
_cell_length_b                   3.924
_cell_length_c                   15.916
_cell_formula_units_Z            2
_cell_volume                     3431.426
_database_code_amcsd             0019198
_exptl_crystal_density_diffrn    5.734
_cod_original_formula_sum        'Sn12 In19 (Se21.4 S19.6)'
_cod_database_code               9014747
_amcsd_formula_title             Sn12In19(Se,S)41
loop_
_space_group_symop_operation_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
Sn1 0.39970 0.00000 0.06055 1.00000 0.02800
Sn2 0.28617 0.00000 0.04566 1.00000 0.03800
Sn3 0.17724 0.50000 0.39030 1.00000 0.08700
Sn4 0.06653 -0.50000 0.38520 1.00000 0.07900
Sn5 0.11155 0.50000 0.23260 1.00000 0.09100
Sn6a 0.16638 -0.50000 0.13220 0.54000 0.05500
Sn6b 0.16128 -0.50000 0.08750 0.46000 0.05500
In1 0.23094 0.00000 0.18203 1.00000 0.02400
In2 0.00000 0.50000 0.50000 1.00000 0.02200
In3 0.41479 0.00000 0.34497 1.00000 0.02300
In4 0.37226 0.50000 0.47125 1.00000 0.02000
In5 0.35905 0.50000 0.20390 1.00000 0.02200
In6 0.31657 0.00000 0.32933 1.00000 0.02000
In7 0.24952 0.50000 0.39722 1.00000 0.02000
In8 0.03980 0.00000 0.14152 1.00000 0.02000
In9 0.48275 0.50000 0.29200 1.00000 0.03300
In10 0.47629 0.00000 0.07812 1.00000 0.02100
Se1 0.21086 0.50000 0.25420 0.43000 0.02400
S1 0.21086 0.50000 0.25420 0.57000 0.02400
Se2 0.31380 0.50000 0.21310 0.62000 0.01800
S2 0.31380 0.50000 0.21310 0.38000 0.01800
Se3 0.15478 0.00000 0.26870 0.89000 0.02500
S3 0.15478 0.00000 0.26870 0.11000 0.02500
Se4 0.46264 0.00000 0.35970 0.35000 0.02200
S4 0.46264 0.00000 0.35970 0.65000 0.02200
Se5 0.32528 0.50000 0.44990 0.58000 0.02200
S5 0.32528 0.50000 0.44990 0.42000 0.02200
Se6 0.41854 0.50000 0.46470 0.55000 0.02200
S6 0.41854 0.50000 0.46470 0.45000 0.02200
Se7 0.19323 0.00000 0.04740 0.47000 0.02700
S7 0.19323 0.00000 0.04740 0.53000 0.02700
Se8 0.02004 0.00000 0.41910 0.62000 0.01900
S8 0.02004 0.00000 0.41910 0.38000 0.01900
Se9 0.11626 0.00000 0.05550 0.87000 0.02400
S9 0.11626 0.00000 0.05550 0.13000 0.02400
Se10 0.40613 0.50000 0.23030 0.51000 0.02000
S10 0.40613 0.50000 0.23030 0.49000 0.02000
Se11 0.05870 0.50000 0.06440 0.60000 0.02300
S11 0.05870 0.50000 0.06440 0.40000 0.02300
Se12 0.26891 0.00000 0.31950 0.47000 0.01700
S12 0.26891 0.00000 0.31950 0.53000 0.01700
Se13 0.35475 0.00000 0.09230 0.51000 0.02400
S13 0.35475 0.00000 0.09230 0.49000 0.02400
Se14 0.12158 0.50000 0.41480 0.50000 0.02600
S14 0.12158 0.50000 0.41480 0.50000 0.02600
Se15 0.07696 0.00000 0.27180 0.48000 0.02500
S15 0.07696 0.00000 0.27180 0.52000 0.02500
Se16 0.22265 0.00000 0.45000 0.41000 0.01900
S16 0.22265 0.00000 0.45000 0.59000 0.01900
Se17 0.45515 0.50000 0.14180 0.51000 0.02300
S17 0.45515 0.50000 0.14180 0.49000 0.02300
Se18 0.36631 0.00000 0.34130 0.07000 0.01400
S18 0.36631 0.00000 0.34130 0.93000 0.01400
Se19 0.50000 0.50000 0.00000 0.22000 0.03900
S19 0.50000 0.50000 0.00000 0.78000 0.03900
Se20 0.51474 0.00000 0.21430 0.58000 0.02900
S20 0.51474 0.00000 0.21430 0.42000 0.02900
Se21 0.25092 0.50000 0.09790 0.57000 0.02000
S21 0.25092 0.50000 0.09790 0.43000 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019198
