data_global _chemical_name_mineral 'Brookite' loop_ _publ_author_name 'Meagher E P' 'Lager G A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 17 _journal_year 1979 _journal_page_first 77 _journal_page_last 85 _publ_section_title ; Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the crystal structures of rutile and brookite at high temperature Sample at 425 degrees C ; _database_code_amcsd 0005162 _chemical_formula_sum 'Ti O2' _cell_length_a 9.191 _cell_length_b 5.463 _cell_length_c 5.157 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 258.935 _exptl_crystal_density_diffrn 4.098 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti 0.12890 0.09920 0.86280 O1 0.00980 0.14900 0.18380 O2 0.23120 0.11160 0.53620 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 0.01541 0.01225 0.00808 -0.00051 0.00096 0.00014 O1 0.01455 0.01603 0.01064 -0.00305 0.00264 -0.00228 O2 0.01541 0.01799 0.00943 0.00382 0.00240 0.00214