#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008063.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_1008063
_chemical_name_systematic          'Titanium telluride'
_chemical_formula_structural       'Ti Te2'
_chemical_formula_sum              'Te2 Ti'
_publ_section_title
;
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti
Te~2~ et Ti Se Te
;
loop_
_publ_author_name
  'Arnaud, Y'
  'Chevreton, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    39
_journal_year                      1981
_journal_page_first                230
_journal_page_last                 239
_cell_length_a                     3.777(3)
_cell_length_b                     3.777
_cell_length_c                     6.498(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       80.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  Te2-  -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
  Ti1   Ti4+   1 a 0. 0. 0. 1.  0 d
  Te1   Te2-   2 d 0.6667 0.3333 0.2628(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Ti1   1.103 0.5515 0. 1.103 0. 2.242
  Te1   0.802 0.401 0. 0.802 0. 2.267
_refine_ls_R_factor_all            0.034