data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Halenius U' 'Bosi F' 'Gatedal K' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 566 _journal_page_last 573 _publ_section_title ; Crystal structure and chemistry of skarn-associated bismuthian vesuvianite ; _database_code_amcsd 0020160 _chemical_compound_source 'Langban Mn-Fe deposit, central Sweden' _chemical_formula_sum 'Ca8.701 Bi.496 Ce.043 Al5.608 Mn.344 Mg.156 Fe.612 Si8.66 O39' _cell_length_a 15.7018 _cell_length_b 15.7018 _cell_length_c 11.8648 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2925.225 _exptl_crystal_density_diffrn 3.483 _symmetry_space_group_name_H-M 'P 4/n n c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,x,1/2-z' '1/2+y,-x,-z' '1/2-y,x,z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '1/2+y,1/2+x,1/2+z' '1/2-y,1/2-x,1/2-z' '-y,1/2+x,-z' 'y,1/2-x,z' '-x,1/2+y,1/2+z' 'x,1/2-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 CaX1 0.75000 0.25000 0.25000 1.00000 0.01690 CaX2 -0.18937 0.04448 0.37940 1.00000 0.01420 BiX3 0.91052 0.83432 0.86868 0.12400 0.02040 CaX3 -0.10225 -0.18232 0.89613 0.81110 0.02390 CaX4 0.75000 0.75000 0.14160 0.45700 0.02910 CeX4 0.75000 0.75000 0.14160 0.04300 0.02910 AlT1 0.05660 0.05660 0.25000 0.10980 0.01200 MnY1 0.75000 0.75000 0.04830 0.34400 0.02670 MgY1 0.75000 0.75000 0.04830 0.15600 0.02670 AlY2 0.00000 0.00000 0.00000 1.04100 0.01280 AlY3 -0.11248 0.12049 0.12697 0.84700 0.01250 FeY3 -0.11248 0.12049 0.12697 0.15300 0.01250 SiZ1 0.75000 0.25000 0.00000 0.93600 0.01000 SiZ2 -0.17996 0.04190 0.87164 0.93100 0.01100 SiZ3 -0.08294 -0.15023 0.36360 1.00000 0.01390 O1 -0.22040 0.17300 0.08520 1.00000 0.01710 O2 -0.11800 0.16020 0.28010 1.00000 0.01900 O4 -0.06180 0.10570 0.46920 1.00000 0.01560 O3 -0.04700 0.22360 0.07570 1.00000 0.01640 O5 -0.17170 0.01350 0.17820 1.00000 0.02060 O6 0.87990 -0.27420 0.05830 1.00000 0.02710 O7 0.05430 0.17120 0.31970 1.00000 0.02720 O8 -0.06040 -0.09100 0.06800 1.00000 0.01760 O9 -0.14400 -0.14400 0.25000 1.00000 0.02050 O10 0.75000 0.75000 0.86580 1.00000 0.05100 O11 -0.00360 0.06200 0.13610 1.00000 0.01670 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 CaX1 0.02690 0.01500 0.00880 0.00000 0.00000 0.00000 CaX2 0.01400 0.01820 0.01040 0.00080 -0.00160 -0.00050 CaX4 0.01970 0.01970 0.04800 0.00000 0.00000 0.00000 CeX4 0.01970 0.01970 0.04800 0.00000 0.00000 0.00000 MnY1 0.01420 0.01420 0.05200 0.00000 0.00000 0.00000 MgY1 0.01420 0.01420 0.05200 0.00000 0.00000 0.00000 AlY2 0.01330 0.01280 0.01240 0.00040 0.00190 0.00170 AlY3 0.01420 0.01390 0.00920 0.00070 0.00110 0.00030 FeY3 0.01420 0.01390 0.00920 0.00070 0.00110 0.00030 SiZ1 0.01200 0.01200 0.00590 0.00000 0.00000 0.00000 SiZ2 0.01040 0.01580 0.00700 0.00040 -0.00100 0.00230 SiZ3 0.01950 0.01370 0.00860 0.00250 0.00030 -0.00110 O1 0.02360 0.01670 0.01080 -0.00120 0.00110 0.00060 O2 0.02260 0.02010 0.01420 -0.00100 -0.00410 0.00200 O4 0.01980 0.01750 0.00960 -0.00140 -0.00280 0.00030 O3 0.02220 0.01660 0.01030 0.00280 -0.00030 -0.00110 O5 0.01850 0.02700 0.01600 0.00630 0.00190 -0.00400 O6 0.03900 0.02500 0.01700 0.00800 0.00450 0.00410 O7 0.02500 0.03700 0.02000 0.00860 0.00100 0.00640 O8 0.01670 0.01890 0.01710 0.00230 0.00660 0.00200 O9 0.02720 0.02720 0.00700 -0.00400 -0.00110 0.00110 O10 0.03400 0.03400 0.08500 0.00000 0.00000 0.00000 O11 0.01560 0.01910 0.01550 -0.00160 -0.00200 -0.00360