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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/1/1001856.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_1001856
_chemical_name_systematic          'Dilithium titanium hexaoxotellurate'
_chemical_formula_structural       'Li2 Ti (Te O6)'
_chemical_formula_sum              'Li2 O6 Te Ti'
_publ_section_title
;
Ordering phenomena in the Li Sb O3 type structure: The new mixed
tellurates Li2 Ti Te O6 and Li2 Sn Te O6
;
loop_
_publ_author_name
  'Choisnet, J'
  'Rulmont, A'
  'Tarte, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    82
_journal_year                      1989
_journal_page_first                272
_journal_page_last                 278
_cell_length_a                     5.072(1)
_cell_length_b                     4.903(1)
_cell_length_c                     8.402(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       208.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P n n 2'
_symmetry_Int_Tables_number        34
_symmetry_cell_setting             orthorhombic
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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Te6+   6.000
  Ti4+   4.000
  O2-   -2.000
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. 0.723(7) 1.  0 d
  Li2   Li1+   2 b 0. 0.5 0.790(6) 1.  0 d
  Te1   Te6+   2 a 0. 0. 0.1057(7) 0.94  0 d
  Ti2   Ti4+   2 a 0. 0. 0.1057(7) 0.06  0 d
  Te2   Te6+   2 b 0. 0.5 0.4026(7) 0.06  0 d
  Ti1   Ti4+   2 b 0. 0.5 0.4026(7) 0.94  0 d
  O1    O2-    4 c 0.166(2) 0.254(4) 0.257(3) 1.  0 d
  O2    O2-    4 c 0.669(2) 0.207(1) 0.078(4) 1.  0 d
  O3    O2-    4 c 0.829(4) 0.793(2) 0.938(2) 1.  0 d
_refine_ls_R_factor_all            0.038