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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/1/1000336.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_1000336
_chemical_name_systematic
;
Lithium hydrogen titanium tellurium (.3/1.7/1/1/6)
;
_chemical_formula_structural       '(Li0.32 H1.68) (Ti Te) O6'
_chemical_formula_sum              'H1.68 Li.32 O6 Te Ti'
_publ_section_title                'Li^+^-H^+^ exchange on Li~2~TiTeO~6~'
loop_
_publ_author_name
  'Crosnier, M P'
  'Delarue, E'
  'Choisnet, J'
  'Fourquet, J L'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    39
_journal_year                      1992
_journal_page_first                321
_journal_page_last                 332
_cell_length_a                     4.6861(1)
_cell_length_b                     4.6861(1)
_cell_length_c                     8.8707(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       194.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42 n m'
_symmetry_Int_Tables_number        102
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  'y,x,z'
  '-y,-x,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
  Te6+   6.000
  Ti4+   4.000
  O2-   -2.000
  Li1+   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
  Te1   Te6+   2 a 0. 0. 0. 0.885(5)  0 d
  Ti1   Ti4+   2 a 0. 0. 0. 0.115(5)  0 d
  Te2   Te6+   2 a 0. 0. 0.3481(3) 0.115(5)  0 d
  Ti2   Ti4+   2 a 0. .0(10) 0.3481(3) 0.885(5)  0 d
  O1    O2-    4 c 0.291(1) 0.291(1) 0.028(1) 1.  0 d
  O2    O2-    4 c 0.300(2) 0.300(2) 0.351(1) 1.  0 d
  O3    O2-    4 c 0.307(1) 0.307(1) 0.674(2) 1.  0 d
  Li1   Li1+   8 d -1. -1. -1. 0.08  0 dum
  H1    H1+    8 d -1. -1. -1. 0.42  0 dum
_refine_ls_R_factor_all            0.026