#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010254.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_1010254
_chemical_name_systematic          'Lithium iodide trihydrate'
_chemical_formula_structural       'Li I (H2 O)3'
_chemical_formula_sum              'H6 I Li O3'
_publ_section_title
;
Crystal Structures of some Hydrated Compounds.
;
loop_
_publ_author_name                  'West, C D'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    88
_journal_year                      1934
_journal_page_first                198
_journal_page_last                 204
_cell_length_a                     7.45
_cell_length_b                     7.45
_cell_length_c                     5.45
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       262.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  I1-   -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
  Li1   Li1+   2 a 0. 0. 0.25 1.  0 d
  I1    I1-    2 b 0.3333 0.6667 0. 1.  0 d
  O1    O2-    6 c 0.142 -0.142 0.5 1.  2 d
  H1    H1+    6 c -1. -1. -1. 2.  0 dum
_cod_database_code 1010254