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 280 degrees C ; _database_code_amcsd 0005161 _chemical_formula_sum 'Ti O2' _cell_length_a 9.175 _cell_length_b 5.459 _cell_length_c 5.149 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 257.895 _exptl_crystal_density_diffrn 4.115 _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 0.12900 0.09850 0.86270 O1 0.00960 0.14900 0.18320 O2 0.23120 0.11180 0.53580 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 0.01237 0.00981 0.00645 -0.00051 0.00024 0.00000 O1 0.01066 0.13150 0.00833 -0.00203 0.00168 -0.00199 O2 0.01279 0.01329 0.00739 0.00203 0.00096 0.00114