#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004098.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_1004098
_chemical_name_systematic          'Potassium hexachloroindate hydrate'
_chemical_formula_structural       'K3 (In Cl6) (H2 O)'
_chemical_formula_sum              'H2 Cl6 In K3 O'
_publ_section_title
;
Evidence for ionic isomerism in complex salts. X-ray evidence in
K~3~InCl~6~.H~2~O
;
loop_
_publ_author_name
  'Wignacourt, J - P'
  'Nowogrocki, G'
  'Mairesse, G'
  'Barbier, P'
_journal_name_full                 'Reviews in Inorganic Chemistry'
_journal_coden_ASTM                RICHD7
_journal_volume                    2
_journal_year                      1980
_journal_page_first                207
_journal_page_last                 217
_cell_length_a                     15.723(9)
_cell_length_b                     15.723(9)
_cell_length_c                     18.069(18)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4466.9
_cell_formula_units_Z              14
_exptl_crystal_density_meas        2.42
_symmetry_space_group_name_H-M     'I 4 m m'
_symmetry_Int_Tables_number        107
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  'y,x,z'
  '-y,-x,z'
  'y,-x,z'
  '-y,x,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-y,1/2+x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  In3+   3.000
  Cl1-  -1.000
  K1+    1.000
  O2-   -2.000
  H1+    1.000
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
  In1   In3+   8 c 0.24357(2) 0.24357(2) 0.00499(7) 1.  0 d
  Cl1   Cl1-  16 e 0.35645(8) 0.13208(7) 0.00599(12) 1.  0 d
  Cl2   Cl1-   8 c 0.15060(9) 0.15060(9) 0.08966(14) 1.  0 d
  Cl3   Cl1-   8 c 0.30706(9) 0.30706(9) 0.12025(14) 1.  0 d
  Cl4   Cl1-   8 c 0.33417(9) 0.33417(9) 0.92095(13) 1.  0 d
  Cl5   Cl1-   8 c 0.18005(11) 0.18005(11) 0.89051(15) 1.  0 d
  In2   In3+   4 b 0. 0.5 0.257 1.  0 d
  Cl6   Cl1-   4 b 0. 0.5 0.12268(19) 1.  0 d
  Cl7   Cl1-   4 b 0. 0.5 0.39196(19) 1.  0 d
  Cl8   Cl1-  16 e 0.11404(8) 0.61551(8) 0.25732(13) 1.  0 d
  In3   In3+   2 a 0. 0. 0.27378(8) 1.  0 d
  Cl9   Cl1-   2 a 0. 0. 0.40793(22) 1.  0 d
  Cl10  Cl1-   8 d 0. 0.15988(10) 0.26060(14) 1.  0 d
  K1    K1+    8 c 0.21001(8) 0.21001(8) 0.25590(15) 1.  0 d
  K2    K1+    8 d 0. 0.29263(13) 0.12452(13) 1.  0 d
  K3    K1+    8 d 0. 0.29532(13) 0.39536(13) 1.  0 d
  K4    K1+    8 d 0.5 0.21428(15) 0.13151(15) 1.  0 d
  K5    K1+    8 d 0.5 0.21935(17) 0.37735(15) 1.  0 d
  K6    K1+    2 a 0.5 0.5 0.11877(65) 0.5  0 d
  K7    K1+    2 a 0.5 0.5 0.37568(76) 0.5  0 d
  Cl11  Cl1-   8 d 0.5 0.37184(52) 0.25010(58) 0.25  0 d
  O1    O2-    2 a 0. 0. 0.1477(7) 1.  2 d
  O2    O2-    8 d 0.5 0.3378(6) 0.0281(5) 0.5  2 d
  O3    O2-    8 d 0.5 0.3346(9) 0.2505(12) 0.5  2 d
  O4    O2-    8 d 0.5 0.3362(15) 0.4719(11) 0.5  2 d
  H1    H1+   16 e -1. -1. -1. 1.75  0 dum
_refine_ls_R_factor_all            0.029