data_global _amcsd_formula_title 'Li3Sc(MoO4)3' loop_ _publ_author_name 'Kolitsch U' 'Tillmanns E' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 59 _journal_year 2003 _journal_page_first i55 _journal_page_last i58 _publ_section_title ; Li3Sc(MoO4)3: substitutional disorder on three (Li,Sc) sites ; _database_code_amcsd 0010405 _chemical_formula_sum '(Li3 Sc) Mo3 O12' _cell_length_a 5.1300 _cell_length_b 10.560 _cell_length_c 17.745 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 961.296 _exptl_crystal_density_diffrn 3.770 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-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 _atom_site_occupancy _atom_site_U_iso_or_equiv Li1 0.10480 0.25000 0.25027 0.58000 0.02890 Sc1 0.10480 0.25000 0.25027 0.42000 0.02890 Li2 0.75470 0.57420 0.02731 0.74900 0.01290 Sc2 0.75470 0.57420 0.02731 0.25100 0.01290 Li3 0.24460 0.75000 0.30180 0.92200 0.02370 Sc3 0.24460 0.75000 0.30180 0.07800 0.02370 Mo1 0.27559 0.52755 0.15652 1.00000 0.01468 Mo2 0.77812 0.25000 0.05711 1.00000 0.01320 O1 0.85880 0.25000 0.15432 1.00000 0.02010 O2 0.05310 0.25000 -0.00495 1.00000 0.01940 O3 0.58310 0.11670 0.03722 1.00000 0.02010 O4 0.08380 0.49020 0.07587 1.00000 0.01990 O5 0.07970 0.62330 0.21271 1.00000 0.02400 O6 0.35280 0.38437 0.20513 1.00000 0.01950 O7 0.55540 0.61262 0.12713 1.00000 0.02080 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 Li1 0.05220 0.01720 0.01720 0.00000 0.00120 0.00000 Sc1 0.05220 0.01720 0.01720 0.00000 0.00120 0.00000 Li2 0.01120 0.01500 0.01250 0.00030 0.00070 0.00220 Sc2 0.01120 0.01500 0.01250 0.00030 0.00070 0.00220 Li3 0.01700 0.02300 0.03100 0.00000 0.00490 0.00000 Sc3 0.01700 0.02300 0.03100 0.00000 0.00490 0.00000 Mo1 0.01428 0.01484 0.01493 0.00046 -0.00045 0.00130 Mo2 0.01243 0.01373 0.01345 0.00000 0.00018 0.00000 O1 0.02300 0.01850 0.01890 0.00000 -0.00350 0.00000 O2 0.01710 0.01840 0.02270 0.00000 0.00260 0.00000 O3 0.01800 0.02190 0.02030 -0.00210 -0.00150 -0.00090 O4 0.01670 0.02400 0.01900 0.00110 -0.00060 0.00140 O5 0.02260 0.02560 0.02370 0.00310 0.00050 -0.00300 O6 0.02080 0.01960 0.01830 0.00050 -0.00060 0.00190 O7 0.02030 0.02090 0.02100 -0.00300 0.00070 -0.00050