#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011236.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_9011236
loop_
_publ_author_name
'Kniep, R.'
'Mootz, D.'
'Severin, U.'
'Wunderlich, H.'
_publ_section_title
;
 Structure of tin(II) tin(IV) trisulphide, a redetermination
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2022
_journal_page_last               2023
_journal_paper_doi               10.1107/S0567740882007808
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'S3 Sn2'
_chemical_name_mineral           Ottemannite
_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                   8.878
_cell_length_b                   3.751
_cell_length_c                   14.020
_cell_formula_units_Z            4
_cell_volume                     466.885
_database_code_amcsd             0009775
_exptl_crystal_density_diffrn    4.746
_cod_original_formula_sum        'Sn2 S3'
_cod_database_code               9011236
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
Sn1 0.01178 0.00912 0.01329 0.00000 -0.00228 0.00000
Sn2 0.01533 0.01393 0.02419 0.00000 -0.00042 0.00000
S1 0.01216 0.01140 0.01064 0.00000 0.00000 0.00000
S2 0.01152 0.01191 0.01380 0.00000 0.00089 0.00000
S3 0.01710 0.01254 0.01380 0.00000 -0.00266 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 0.16494 0.25000 0.05195
Sn2 0.48509 0.75000 0.16936
S1 -0.01953 0.75000 0.10640
S2 0.33879 0.75000 -0.00476
S3 0.28631 0.25000 0.21246
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009775
