data_global _chemical_name_mineral 'Bridgmanite' loop_ _publ_author_name 'Kojitani H' 'Katsura T' 'Akaogi M' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 34 _journal_year 2007 _journal_page_first 257 _journal_page_last 267 _publ_section_title ; Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis Sample: Nonstoichiometric with xAl = 0.05 ; _database_code_amcsd 0009078 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg.99 Al.05 Si.96 O2.985' _cell_length_a 4.7785 _cell_length_b 4.9326 _cell_length_c 6.9059 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 162.775 _exptl_crystal_density_diffrn 4.086 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-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 Mg 0.98630 0.05300 0.25000 0.99000 0.01267 Al 0.98630 0.05300 0.25000 0.01000 0.01267 Si 0.00000 0.50000 0.00000 0.96000 0.00456 Al 0.00000 0.50000 0.00000 0.04000 0.00456 O1 0.10060 0.46620 0.25000 0.99500 0.01330 O2 0.69830 0.29580 0.05380 0.99500 0.01077