#------------------------------------------------------------------------------
#$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/02/1010244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010244
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The Atomic Arrangement in Potassium Trithionate Crystals K~2~ S~3~ O~6~
and the Structure of the Trithionate Radical (S~3~ O~6~)^-2^
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              529
_journal_page_last               537
_journal_volume                  89
_journal_year                    1934
_chemical_formula_structural     'K2 S3 O6'
_chemical_formula_sum            'K2 O6 S3'
_chemical_name_systematic        'Potassium $-mue-thio-bis(trioxosulfate)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.77(4)
_cell_length_b                   13.63(4)
_cell_length_c                   5.76(2)
_cell_volume                     767.0
_database_code_amcsd             0010550
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_meas      2.3
_cod_database_code               1010244
_amcsd_formula_title             K2S3O6
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.131 0.089 0.25 1. 0 d
K2 K1+ 4 c 0.181 -0.236 0.25 1. 0 d
S1 S2- 4 c 0.033 0.319 0.25 1. 0 d
S2 S6+ 4 c 0.083 0.472 0.25 1. 0 d
S3 S6+ 4 c 0.306 0.472 0.25 1. 0 d
O1 O2- 4 c -0.125 0.306 0.25 1. 0 d
O2 O2- 4 c 0.347 0.583 0.25 1. 0 d
O3 O2- 8 d 0.083 0.278 0.042 1. 0 d
O4 O2- 8 d 0.361 0.417 0.042 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
S2- -2.000
S6+ 6.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010550