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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004096.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_1004096
_chemical_name_systematic          'Potassium pentabromoindate hydrate'
_chemical_formula_structural       'K2 (In Br5) (H2 O)'
_chemical_formula_sum              'H2 Br5 In K2 O'
_publ_section_title
;
Investigations structurales des composes K~3-x~(InX~6-
x~(H~2~O)~x~,nH~2~O). I. Etude cristallographique (X=Br); comparaison
des distances indium-ligand (X=Cl,Br)
;
loop_
_publ_author_name
  'Lornaux-Rubbens, A'
  'Wignacourt, J P'
  'Drache, M'
  'Wallart, F'
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_coden_ASTM                JCPBAN
_journal_volume                    88
_journal_year                      1991
_journal_page_first                2041
_journal_page_last                 2055
_cell_length_a                     14.509(6)
_cell_length_b                     10.369(7)
_cell_length_c                     7.590(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1141.9
_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
  Br1-  -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 0.1136(1) 0.25 0.8087(2) 1.  0 d
  Br1   Br1-   4 c 0.2153(1) 0.25 0.0935(2) 1.  0 d
  Br2   Br1-   4 c 0.2593(1) 0.25 0.6050(2) 1.  0 d
  Br3   Br1-   4 c 0.0014(1) 0.25 0.5337(3) 1.  0 d
  Br4   Br1-   8 d 0.1033(1) -0.0035(1) 0.8127(2) 1.  0 d
  O1    O2-    4 c -0.0104(9) 0.25 0.9881(20) 1.  2 d
  K1    K1+    8 d 0.3523(3) 0.0010(4) 0.8626(5) 1.  0 d
  H1    H1+    8 d -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.058