#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1004070.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_1004070
_chemical_name_systematic          'DIPOTASSIUM PENTACHLOROAQUAINDATE'
_chemical_formula_structural       '(K2 IN CL5) (H2 O)'
_chemical_formula_sum              'H2 Cl5 In K2 O'
_publ_section_title
;
Structural stdudy of K~2~ In Cl~5~, H~2~ O by X-Ray, Raman and IR
spectroscopies
;
loop_
_publ_author_name
  'Wignacourt, J P'
  'Lorriaux-Rubbens, A'
  'Barbier, P'
  'Mairesse, G'
  'Wallart, F'
_journal_name_full
;
Spectrochimica Acta A, Molecular Spectroscopy
;
_journal_coden_ASTM                SAMCAS
_journal_volume                    36
_journal_year                      1980
_journal_page_first                403
_journal_page_last                 411
_cell_length_a                     13.905(8)
_cell_length_b                     9.952(5)
_cell_length_c                     7.185(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       994.3
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.53
_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 0.11306(2) 0.25 0.81263(4) 1.  0 d
  Cl1   Cl1-   4 c 0.21723(11) 0.25 1.09030(17) 1.  0 d
  Cl2   Cl1-   4 c 0.25492(12) 0.25 0.60549(16) 1.  0 d
  Cl3   Cl1-   4 c 0.00208(10) 0.25 0.54144(20) 1.  0 d
  Cl4   Cl1-   8 d 0.10524(9) 0.0006(1) 0.81628(16) 1.  0 d
  O1    O2-    4 c -0.01175(29) 0.25 1.00307(62) 1.  0 d
  K1    K1+    8 d 0.35278(7) 0.00030(12) 0.85741(14) 1.  0 d
  H1    H1+    8 d -0.046(3) 0.184(4) 1.037(5) 1.  0 d
_refine_ls_R_factor_all            0.028