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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004098.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
loop_
_publ_author_name
'Wignacourt, J - P'
'Nowogrocki, G'
'Mairesse, G'
'Barbier, P'
_publ_section_title
;
Evidence for ionic isomerism in complex salts. X-ray evidence in
K₃InCl₆.H₂O
;
_journal_coden_ASTM              RICHD7
_journal_name_full               'Reviews in Inorganic Chemistry'
_journal_page_first              207
_journal_page_last               217
_journal_volume                  2
_journal_year                    1980
_chemical_formula_structural     'K3 (In Cl6) (H2 O)'
_chemical_formula_sum            'Cl6 H2 In K3 O'
_chemical_name_systematic        'Potassium hexachloroindate hydrate'
_space_group_IT_number           107
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            14
_cell_length_a                   15.723(9)
_cell_length_b                   15.723(9)
_cell_length_c                   18.069(18)
_cell_volume                     4466.9
_exptl_crystal_density_meas      2.42
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'H2 Cl6 In K3 O'
_cod_database_code               1004098
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Cl1- -1.000
K1+ 1.000
O2- -2.000
H1+ 1.000
