#------------------------------------------------------------------------------
#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004095.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_1004095
_chemical_name_systematic          'Potassium hexabromoindate sesquihydrate'
_chemical_formula_structural       'K3 (In Br6) (H2 O)1.5'
_chemical_formula_sum            'Br6 H3 In K3 O1.5'
_[local]_cod_chemical_formula_sum_orig 'H3 Br6 In K3 O1.5'
_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                     16.563(7)
_cell_length_b                     16.563(7)
_cell_length_c                     18.563(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5092.4
_cell_formula_units_Z              14
_exptl_crystal_density_meas        3.34
_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
  Br1-  -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 0.2440(1) 0.2440(1) 0.0058(5) 1.  0 d
  Br1   Br1-  16 e 0.3582(2) 0.1313(2) 0.0069(5) 1.  0 d
  Br2   Br1-   8 c 0.1483(2) 0.1483(2) 0.0891(6) 1.  0 d
  Br3   Br1-   8 c 0.3075(5) 0.3075(5) 0.1210(6) 1.  0 d
  Br4   Br1-   8 c 0.3369(2) 0.3369(2) -0.0778(6) 1.  0 d
  Br5   Br1-   8 c 0.1820(3) 0.1820(3) 0.8880(6) 1.  0 d
  In2   In3+   4 b 0. 0.5 0.257 1.  0 d
  Br6   Br1-   4 b 0. 0.5 0.1207(7) 1.  0 d
  Br7   Br1-   4 b 0. 0.5 0.3933(7) 1.  0 d
  Br8   Br1-  16 e 0.1154(2) 0.6163(2) 0.2572(6) 1.  0 d
  In3   In3+   2 a 0. 0. 0.2776(5) 1.  0 d
  Br9   Br1-   2 a 0. 0. 0.4096(6) 1.  0 d
  Br10  Br1-   8 d 0. 0.1606(2) 0.2620(6) 1.  0 d
  K1    K1+    8 c 0.2087(4) 0.2087(4) 0.2576(9) 1.  0 d
  K2    K1+    8 d 0. 0.2908(9) 0.1269(9) 1.  0 d
  K3    K1+    8 d 0. 0.2968(8) 0.3964(9) 1.  0 d
  K4    K1+    8 d 0.5 0.2139(11) 0.1277(11) 1.  0 d
  K5    K1+    8 d 0.5 0.2181(11) 0.3809(10) 1.  0 d
  K6    K1+    2 a 0.5 0.5 0.1353(39) 0.5  0 d
  K7    K1+    2 a 0.5 0.5 0.3730(45) 0.5  0 d
  Br11  Br1-   8 d 0.5 0.3662(13) 0.2496(16) 0.25  0 d
  O1    O2-    2 a 0. 0. 0.152(4) 1.  2 d
  O2    O2-    8 d 0.5 0.328(3) 0.034(3) 1.  2 d
  O3    O2-    8 d 0.5 0.313(2) 0.254(3) 0.75  2 d
  O4    O2-    8 d 0.5 0.368(4) 0.457(4) 0.625  2 d
_refine_ls_R_factor_all            0.075
_cod_database_code 1004095