#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004034.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_1004034
_chemical_name_systematic          'Potassium pentachloroaquaindate'
_chemical_formula_structural       'K2 (In Cl5 (H2 O))'
_chemical_formula_sum            'Cl5 H2 In K2 O'
_[local]_cod_chemical_formula_sum_orig 'H2 Cl5 In K2 O'
_publ_section_title
;
Potassium pentachloroindate monohydrate, K~2~ (In Cl~5~, H~2~ O)
;
loop_
_publ_author_name
  'Wignacourt, J P'
  'Mairesse, G'
  'Barbier, P'
_journal_name_full                 'Crystal Structure Communications'
_journal_coden_ASTM                CSCMCS
_journal_volume                    5
_journal_year                      1976
_journal_page_first                293
_journal_page_last                 296
_cell_length_a                     13.905
_cell_length_b                     9.952
_cell_length_c                     7.185
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       994.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  In3+   3.000
  Cl1-  -1.000
  O2-   -2.000
  K1+    1.000
  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+   4 c 0.11301(4) 0.25 0.81282(10) 1.  0 d
  Cl1   Cl1-   4 c 0.21698(26) 0.25 1.09029(43) 1.  0 d
  Cl2   Cl1-   4 c 0.25518(20) 0.25 0.60589(40) 1.  0 d
  Cl3   Cl1-   4 c 0.00191(23) 0.25 0.54183(48) 1.  0 d
  Cl4   Cl1-   8 d 0.10483(20) 0.00049 0.81624(40) 1.  0 d
  O1    O2-    4 c -0.01314(60) 0.25 1.00309(129) 1.  2 d
  K1    K1+    8 d 0.35250(17) 0.00032(24) 0.85743(34) 1.  0 d
  H1    H1+    8 d -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.071
_cod_database_code 1004034