data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Groat L A' 'Evans R J' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 1627 _journal_page_last 1634 _publ_section_title ; Crystal chemistry of Bi- and Mn-bearing vesuvianite from Langban, Sweden Note: sample vesuvianite 1 ; _database_code_amcsd 0019528 _chemical_compound_source 'Langban,Sweden' _chemical_formula_sum 'Ca8.935 Mn4.579 Bi.276 Al6 Si9 As.078 O38.63 Cl.4' _cell_length_a 15.5948 _cell_length_b 15.5948 _cell_length_c 11.7794 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2864.724 _exptl_crystal_density_diffrn 3.988 _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 0.90000 0.01270 MnX1 0.75000 0.25000 0.25000 0.10000 0.01270 CaX2 0.81066 0.04548 0.37882 1.00000 0.01230 CaX3 0.90230 0.82050 0.89350 0.88000 0.01890 Bi3 0.91070 0.83650 0.86840 0.06900 0.01200 CaX4 0.75000 0.75000 0.13690 0.51500 0.01420 MnY1 0.75000 0.75000 0.05670 0.47900 0.01550 AlY2 0.00000 0.00000 0.00000 1.00000 0.01000 AlY3 0.88771 0.12017 0.12598 1.00000 0.01030 MnY3 0.88771 0.12017 0.12598 1.00000 0.01030 SiZ1 0.25000 0.75000 0.00000 1.00000 0.00870 SiZ2 0.82001 0.04132 0.87112 1.00000 0.00730 SiZ3 0.91633 0.84938 0.36405 1.00000 0.01150 AsT1 0.05550 0.05550 0.25000 0.03900 0.05500 O1 0.77970 0.17300 0.08520 1.00000 0.01240 O2 0.88190 0.16030 0.28090 1.00000 0.01060 O3 0.95410 0.22340 0.07560 1.00000 0.01140 O4 0.93910 0.10550 0.46930 1.00000 0.01110 O5 0.82840 0.01250 0.17930 1.00000 0.01410 O6 0.87940 0.72640 0.05810 1.00000 0.01920 O7A 0.82300 0.94350 0.82200 0.61000 0.01130 O7B 0.84100 0.94930 0.81230 0.39000 0.01130 O8 0.93940 0.90830 0.06820 1.00000 0.01050 O9 0.85410 0.85410 0.25000 1.00000 0.01350 O10 0.75000 0.75000 0.88300 0.63000 0.02100 Cl 0.75000 0.75000 0.84400 0.40000 0.02600 O11 0.99670 0.06080 0.13640 1.00000 0.01000 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 0.02210 0.01020 0.00590 0.00000 0.00000 0.00000 MnX1 0.02210 0.01020 0.00590 0.00000 0.00000 0.00000 CaX2 0.01200 0.01460 0.01020 0.00010 -0.00090 0.00050 CaX3 0.01850 0.01290 0.02500 0.00050 -0.00300 0.00090 Bi3 0.01100 0.01000 0.01500 0.00400 -0.00300 0.00200 CaX4 0.01340 0.01340 0.01600 0.00000 0.00000 0.00000 MnY1 0.01190 0.01190 0.02300 0.00000 0.00000 0.00000 AlY2 0.00840 0.00910 0.01240 -0.00080 -0.00020 0.00220 AlY3 0.01080 0.01200 0.00830 0.00040 0.00080 0.00010 MnY3 0.01080 0.01200 0.00830 0.00040 0.00080 0.00010 SiZ1 0.00870 0.00870 0.00870 0.00000 0.00000 0.00000 SiZ2 0.00810 0.00900 0.00500 -0.00010 -0.00110 0.00050 SiZ3 0.01610 0.00950 0.00890 0.00060 0.00150 -0.00070 AsT1 0.05800 0.05800 0.05000 0.02100 0.00600 -0.00600 O1 0.01400 0.01130 0.01200 -0.00010 -0.00020 0.00040 O2 0.01330 0.01130 0.00720 0.00070 0.00020 0.00090 O3 0.01430 0.01180 0.00790 0.00360 -0.00030 -0.00210 O4 0.01270 0.01240 0.00800 -0.00230 -0.00130 -0.00040 O5 0.01500 0.01800 0.00900 0.00710 0.00190 0.00000 O6 0.03100 0.01400 0.01300 0.00530 -0.00010 0.00520 O8 0.01130 0.01220 0.00810 0.00140 0.00210 0.00000 O9 0.01720 0.01720 0.00600 -0.00600 0.00030 -0.00030 O11 0.00710 0.01180 0.01100 -0.00040 -0.00100 -0.00260