#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008860.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_1008860
_chemical_name_systematic          'Dipotassium dithionate(V)'
_chemical_formula_structural       'K2 (S2 O6)'
_chemical_formula_sum              'K2 O6 S2'
_publ_section_title
;
The crystal structure and optical activity of potassium dithionate, K2
S2 O6
;
loop_
_publ_author_name
  'de=Matos=Gomes, E'
  'Ortega, J'
  'Extebarria, J'
  'Zuniga, F J'
  'Breczewski, T'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    8
_journal_year                      1996
_journal_page_first                2063
_journal_page_last                 2071
_cell_length_a                     9.782(1)
_cell_length_b                     9.782(1)
_cell_length_c                     6.298(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       521.9
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P 3 2 1'
_symmetry_Int_Tables_number        150
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  S5+    5.000
  O2-   -2.000
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+    3 e 0.61948(3) 0. 0. 1.  0 d
  K2    K1+    3 f 0.29363(3) 0. 0.5 1.  0 d
  S1    S5+    2 c 0. 0. 0.82910(5) 1.  0 d
  S2    S5+    2 d 0.3333 0.6667 0.73790(5) 1.  0 d
  S3    S5+    2 d 0.3333 0.6667 0.39859(5) 1.  0 d
  O1    O2-    6 g 0.1557(1) 0.1241(1) 0.7682(2) 1.  0 d
  O2    O2-    6 g 0.2046(1) 0.5117(1) 0.7985(1) 1.  0 d
  O3    O2-    6 g 0.1750(1) 0.6235(2) 0.3441(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  K1    0.02531(8) 0.01142(5) 0.00025(4) 0.02284(10) 0.00050(8) 0.02309(9)
  K2    0.02756(9) 0.01718(8) 0.00159(5) 0.03436(16) 0.00318(10) 0.0297(1)
  S1    0.02212(8) 0.01106(4) 0. 0.02212(8) 0. 0.0209(1)
  S2    0.01967(8) 0.00984(4) 0. 0.01967(8) 0. 0.0208(1)
  S3    0.02300(8) 0.01150(4) 0. 0.02300(8) 0. 0.0213(1)
  O1    0.0295(4) 0.0013(3) 0.0099(3) 0.0456(5) -0.0059(3) 0.0306(3)
  O2    0.0292(3) 0.0073(3) 0.0008(2) 0.0233(3) 0.0066(2) 0.0294(3)
_refine_ls_R_factor_all            0.024
_cod_database_code 1008860