data_global _amcsd_formula_title 'TiTe2' loop_ _publ_author_name 'Arnaud Y' 'Chevreton M' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 39 _journal_year 1981 _journal_page_first 230 _journal_page_last 239 _publ_section_title ; Etude comparative des composes TiX2 (X= S,Se,Te). Structures de TiTe2 et TiSeTe _cod_database_code 1008063 ; _database_code_amcsd 0016005 _chemical_formula_sum 'Ti Te2' _cell_length_a 3.777 _cell_length_b 3.777 _cell_length_c 6.498 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 80.279 _exptl_crystal_density_diffrn 6.269 _symmetry_space_group_name_H-M 'P -3 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,-x+y,-z' '-x,-x+y,-z' '-x+y,-x,z' '-x+y,y,z' '-x,-y,-z' 'y,x,-z' '-y,x-y,z' 'x,x-y,z' 'x-y,x,-z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti1 0.00000 0.00000 0.00000 Te1 0.66667 0.33333 0.26280 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ti1 0.59786 0.59786 4.79585 0.29893 0.00000 0.00000 Te1 0.43471 0.43471 4.84932 0.21736 0.00000 0.00000