#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015275.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_9015275
loop_
_publ_author_name
'de Matos Gomes, E.'
'Ortega, J.'
'Extebarria, J.'
'Zuniga, F.'
'Breczewski, T.'
_publ_section_title
;
 The crystal structure and optical activity of potassium dithionate, K2S2O6
 _cod_database_code 1008860
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              2063
_journal_page_last               2071
_journal_paper_doi               10.1088/0953-8984/8/12/018
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'K O3 S'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.782
_cell_length_b                   9.782
_cell_length_c                   6.298
_cell_formula_units_Z            6
_cell_volume                     521.902
_database_code_amcsd             0016728
_exptl_crystal_density_diffrn    2.275
_cod_duplicate_entry             1008860
_cod_original_cell_volume        521.901
_cod_original_formula_sum        'K S O3'
_cod_database_code               9015275
_amcsd_formula_title             'K2 O6 S2'
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-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
K1 0.02531 0.02284 0.02309 0.01142 0.00025 0.00050
K2 0.02756 0.03436 0.02970 0.01718 0.00159 0.00318
S1 0.02212 0.02212 0.02090 0.01106 0.00000 0.00000
S2 0.01967 0.01967 0.02080 0.00984 0.00000 0.00000
S3 0.02300 0.02300 0.02130 0.01150 0.00000 0.00000
O1 0.02950 0.04560 0.03060 0.00130 0.00990 -0.00590
O2 0.02920 0.02330 0.02940 0.00730 0.00080 0.00660
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.61948 0.00000 0.00000
K2 0.29363 0.00000 0.50000
S1 0.00000 0.00000 0.82910
S2 0.33333 0.66667 0.73790
S3 0.33333 0.66667 0.39859
O1 0.15570 0.12410 0.76820
O2 0.20460 0.51170 0.79850
O3 0.17500 0.62350 0.34410
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016728
