data_global _amcsd_formula_title 'ScAlO3' loop_ _publ_author_name 'Sinclair W' 'Eggleton R A' 'Ringwood A E' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 149 _journal_year 1979 _journal_page_first 307 _journal_page_last 314 _publ_section_title ; Crystal synthesis and structure refinement of high-pressure ScAlO3 perovskite ; _database_code_amcsd 0010808 _chemical_formula_sum 'Sc Al O3' _cell_length_a 4.9355 _cell_length_b 5.2313 _cell_length_c 7.2007 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 185.915 _exptl_crystal_density_diffrn 4.285 _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_U_iso_or_equiv Sc 0.97930 0.07010 0.25000 0.00443 Al 0.00000 0.50000 0.00000 0.00367 O1 0.11960 0.45510 0.25000 0.00431 O2 0.69060 0.30610 0.06110 0.00469 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 Sc 0.00358 0.00402 0.00578 -0.00033 0.00000 0.00000 Al 0.00271 0.00388 0.00473 -0.00004 0.00016 0.00017 O1 0.00420 0.00499 0.00368 -0.00118 0.00000 0.00000 O2 0.00358 0.00444 0.00604 -0.00052 0.00054 -0.00076