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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008064.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_1008064
loop_
_publ_author_name
'Arnaud, Y'
'Chevreton, M'
_publ_section_title
;
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti
Te~2~ et Ti Se Te
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              230
_journal_page_last               239
_journal_paper_doi               10.1016/0022-4596(81)90336-4
_journal_volume                  39
_journal_year                    1981
_chemical_formula_structural     'Ti Se Te'
_chemical_formula_sum            'Se Te Ti'
_chemical_name_systematic        'Titanium selenide telluride'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.651(3)
_cell_length_b                   3.651
_cell_length_c                   6.317(6)
_cell_volume                     72.9
_refine_ls_R_factor_all          0.039
_cod_database_code               1008064
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_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 0.914 0.457 0. 0.914 0. 1.59
Se1 0.51 0.255 0. 0.51 0. 1.889
Te1 0.51 0.255 0. 0.51 0. 1.889
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
Se1 Se2- 2 d 0.6667 0.3333 0.26053(5) 0.5 0 d
Te1 Te2- 2 d 0.6667 0.3333 0.26053(5) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
Se2- -2.000
Te2- -2.000