data_global _amcsd_formula_title 'Bi3ScMo2O12' loop_ _publ_author_name 'Kolitsch U' 'Tillmanns E' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 59 _journal_year 2003 _journal_page_first i43 _journal_page_last i46 _publ_section_title ; Bi3ScMo2O12: the difference from Bi3FeMo2O12 ; _database_code_amcsd 0010402 _chemical_formula_sum 'Bi3.041 Sc.959 Mo2 O12' _cell_length_a 16.996 _cell_length_b 11.601 _cell_length_c 5.3190 _cell_angle_alpha 90 _cell_angle_beta 104.67 _cell_angle_gamma 90 _cell_volume 1014.562 _exptl_crystal_density_diffrn 6.956 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Bi1 0.15448 0.88157 0.42921 1.00000 0.00517 Bi2 0.00000 0.66224 0.25000 1.00000 0.00605 Sc3 0.00000 0.09325 0.25000 0.95890 0.00630 Bi3 0.00000 0.09325 0.25000 0.04110 0.00630 Mo 0.16858 0.37156 0.42735 1.00000 0.00543 O1 0.08237 0.02380 0.58710 1.00000 0.00610 O2 0.05005 0.20550 0.02790 1.00000 0.00840 O3 0.21650 0.28770 0.23300 1.00000 0.01110 O4 0.11628 0.28250 0.61960 1.00000 0.00930 O5 0.09480 0.45560 0.22250 1.00000 0.01440 O6 0.24660 0.45440 0.63060 1.00000 0.01220 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 Bi1 0.00429 0.00643 0.00466 0.00036 0.00089 0.00099 Bi2 0.00514 0.00476 0.00849 0.00000 0.00216 0.00000 Sc3 0.00370 0.01330 0.00220 0.00000 0.00100 0.00000 Bi3 0.00370 0.01330 0.00220 0.00000 0.00100 0.00000 Mo 0.00468 0.00784 0.00425 -0.00094 0.00201 -0.00038 O1 0.00440 0.00790 0.00550 0.00000 0.00050 -0.00110 O2 0.00650 0.00820 0.01150 0.00410 0.00380 0.00300 O3 0.00980 0.01200 0.01290 -0.00070 0.00550 -0.00270 O4 0.00960 0.00960 0.01100 0.00110 0.00690 0.00310 O5 0.01580 0.01440 0.01240 0.00280 0.00270 0.00140 O6 0.01420 0.01150 0.00950 -0.00500 0.00060 -0.00080