data_global _chemical_name_mineral 'Pseudobrookite' loop_ _publ_author_name 'Yang H' 'Hazen R M' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 130 _journal_page_last 137 _publ_section_title ; Comparative high-pressure crystal chemistry of karrooite, MgTi2O5, with different ordering states Sample P1400, x(Ti) in M1 = .485, P = 0.00 GPa ; _database_code_amcsd 0002080 _chemical_formula_sum '(Mg Ti2) O5' _cell_length_a 9.7602 _cell_length_b 9.9796 _cell_length_c 3.7479 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 365.056 _exptl_crystal_density_diffrn 3.640 _symmetry_space_group_name_H-M 'B b m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '-x,1/2+y,z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,-z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '1/2+x,y,1/2-z' '-x,-y,z' '1/2-x,-y,1/2+z' 'x,1/2-y,z' '1/2+x,1/2-y,1/2+z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Mg1 0.80850 0.25000 0.00000 0.51500 0.00633 Ti1 0.80850 0.25000 0.00000 0.48500 0.00633 Ti2 0.13570 0.43690 0.00000 0.75750 0.00697 Mg2 0.13570 0.43690 0.00000 0.24250 0.00697 O1 0.23410 0.25000 0.00000 1.00000 0.01469 O2 0.04670 0.88410 0.00000 1.00000 0.01051 O3 0.31100 0.93040 0.00000 1.00000 0.00849