#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008122.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_1008122
_chemical_name_systematic          'Potassium sulfate bis(antimony fluoride)'
_chemical_formula_structural       'K2 S O4 (Sb F3)2'
_chemical_formula_sum              'F6 K2 O4 S Sb2'
_publ_section_title
;
Structure cristalline de K~2~ S O~4~ (Sb F~3~)~2~
;
loop_
_publ_author_name
  'Bourgault, M'
  'Ducourant, B'
  'Bonnet, B'
  'Fourcade, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    36
_journal_year                      1981
_journal_page_first                183
_journal_page_last                 189
_cell_length_a                     9.225(2)
_cell_length_b                     5.632(1)
_cell_length_c                     19.3790(4)
_cell_angle_alpha                  90
_cell_angle_beta                   103.14
_cell_angle_gamma                  90
_cell_volume                       980.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.56
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sb3+   3.000
  S6+    6.000
  K1+    1.000
  F1-   -1.000
  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
  Sb1   Sb3+   4 e 0.32310(8) 0.2414(1) 0.22201(3) 1.  0 d
  Sb2   Sb3+   4 e 0.18599(8) 0.2801(1) 0.99948(4) 1.  0 d
  S1    S6+    4 e 0.8697(3) 0.2621(5) 0.3779(1) 1.  0 d
  K1    K1+    4 e 0.8610(3) 0.2517(5) 0.1730(1) 1.  0 d
  K2    K1+    4 e 0.5196(3) 0.2517(5) 0.4251(1) 1.  0 d
  F1    F1-    4 e 0.3625(9) 0.028(1) 0.3035(4) 1.  0 d
  F2    F1-    4 e 0.3896(8) 0.215(1) 0.0548(4) 1.  0 d
  F3    F1-    4 e 0.2393(9) 0.444(1) 0.4353(4) 1.  0 d
  F4    F1-    4 e 0.4298(9) 0.472(1) 0.2912(4) 1.  0 d
  F5    F1-    4 e 0.1481(8) 0.345(1) 0.2510(4) 1.  0 d
  F6    F1-    4 e 0.7069(8) 0.480(1) 0.0425(4) 1.  0 d
  O1    O2-    4 e 0.740(1) 0.112(2) 0.3564(6) 1.  0 d
  O2    O2-    4 e 0.124(1) 0.934(2) 0.1778(5) 1.  0 d
  O3    O2-    4 e 0.138(1) 0.880(2) 0.0562(5) 1.  0 d
  O4    O2-    4 e 0.9942(9) 0.616(1) 0.1083(4) 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
  Sb1   0.0097 0.0028 0.0125 0.0189 0.0011 0.0188
  Sb2   0.0097 -0.0018 0.0159 0.0222 -0.0069 0.0209
  S1    0.0087 0.0012 0.0118 0.0147 0.0031 0.0202
  K1    0.0126 0.0015 0.0162 0.0211 0.0008 0.0279
  K2    0.0103 0.0059 0.0207 0.0337 0.0069 0.0276
  F1    0.0204 -0.0116 0.0035 0.0253 0.0139 0.0257
  F2    0.0138 0.0048 -0.0025 0.0393 0.0009 0.036
  F3    0.0192 -0.0004 0.0448 0.0187 0.0154 0.0324
  F4    0.0182 -0.0338 -0.0102 0.0281 -0.0053 0.0338
  F5    0.014 0.0024 0.0395 0.0278 -0.0199 0.0369
  F6    0.0117 -0.0125 0.0154 0.023 0.0021 0.0365
  O1    0.0117 -0.011 0.0255 0.0363 -0.0358 0.0681
  O2    0.0224 -0.0416 0.0606 0.0539 -0.0785 0.057
  O3    0.0248 -0.0445 0.0298 0.045 0.0297 0.036
  O4    0.0086 -0.0138 0.0128 0.0232 -0.0062 0.032
_refine_ls_R_factor_all            0.035
_cod_database_code 1008122