data_global _chemical_name_mineral 'Anatase' 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 0019093 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ti O2' _cell_length_a 3.7845 _cell_length_b 3.7845 _cell_length_c 9.5143 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 136.268 _exptl_crystal_density_diffrn 3.894 _symmetry_space_group_name_H-M 'I 41/a m d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,1/2-x,1/4+z' '1/2-y,-x,3/4+z' '1/2+y,1/2+x,1/2-z' '+y,+x,-z' '1/2+y,1/2-x,1/2-z' '+y,-x,-z' '-y,1/2+x,1/4+z' '1/2-y,+x,3/4+z' '1/2+x,1/2-y,1/2+z' '+x,-y,+z' '1/2-x,y,3/4-z' '-x,1/2+y,1/4-z' '1/2+x,y,3/4-z' '+x,1/2+y,1/4-z' '1/2-x,1/2-y,1/2+z' '-x,-y,+z' '1/2+y,x,3/4+z' '+y,1/2+x,1/4+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' '1/2+y,-x,3/4+z' '+y,1/2-x,1/4+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,1/4-z' '1/2+x,-y,3/4-z' '-x,1/2-y,1/4-z' '1/2-x,-y,3/4-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 0.00000 0.00000 0.20806 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 0.00520 0.00000 0.00000 0.00520 0.00000 0.00700 O 0.01170 0.00000 0.00000 0.00270 0.00000 0.00720