data_global _chemical_name_mineral 'Rutile' loop_ _publ_author_name 'Howard C J' 'Sabine T M' 'Dickson F' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 47 _journal_year 1991 _journal_page_first 462 _journal_page_last 468 _publ_section_title ; Structural and thermal parameters for rutile and anatase ; _database_code_amcsd 0019092 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ti O2' _cell_length_a 4.5937 _cell_length_b 4.5937 _cell_length_c 2.9587 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 62.435 _exptl_crystal_density_diffrn 4.249 _symmetry_space_group_name_H-M 'P 42/m n m' loop_ _space_group_symop_operation_xyz 'x,y,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' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '-x,-y,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' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti 0.00000 0.00000 0.00000 O 0.30478 0.30478 0.00000 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 Ti 0.00680 -0.00040 0.00000 0.00680 0.00000 0.00460 O 0.00520 -0.00200 0.00000 0.00520 0.00000 0.00350