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 2 ; _database_code_amcsd 0019529 _chemical_compound_source 'Langban,Sweden' _chemical_formula_sum 'Ca9.156 Mn.864 Bi.06 Fe.223 Al5.636 Si9 As.067 O39 Cl.064' _cell_length_a 15.5852 _cell_length_b 15.5852 _cell_length_c 11.7782 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2860.907 _exptl_crystal_density_diffrn 3.426 _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 0.87900 0.01045 MnX1 0.75000 0.25000 0.25000 0.12100 0.01045 CaX2 0.81044 0.04569 0.37909 0.96100 0.00884 MnX2 0.81044 0.04569 0.37909 0.03900 0.00884 CaX3 0.90003 0.82040 0.89370 0.98200 0.01510 Bi3 0.91000 0.83680 0.86580 0.01500 0.01000 CaX4 0.75000 0.75000 0.14124 0.50500 0.01160 MnY1A 0.75000 0.75000 0.06105 0.22290 0.00750 FeY1 0.75000 0.75000 0.04018 0.22290 0.00750 AlY2 0.00000 0.00000 0.00000 1.00000 0.00788 AlY3 0.88896 0.12004 0.12631 0.90900 0.00786 MnY3 0.88896 0.12004 0.12631 0.09100 0.00786 SiZ1 0.25000 0.75000 0.00000 1.00000 0.00688 SiZ2 0.82021 0.04095 0.87104 1.00000 0.00628 SiZ3 0.91611 0.84959 0.36419 1.00000 0.00809 AsT1 0.05650 0.05650 0.25000 0.03340 0.01000 O1 0.78047 0.17284 0.08561 1.00000 0.00983 O2 0.88172 0.16035 0.28043 1.00000 0.00970 O3 0.95478 0.22343 0.07585 1.00000 0.01054 O4 0.93917 0.10559 0.46983 1.00000 0.00873 O5 0.82863 0.01285 0.17928 1.00000 0.01184 O6 0.87897 0.72567 0.05563 1.00000 0.01579 O7A 0.82330 0.94365 0.82130 0.56400 0.00930 O7B 0.84210 0.94761 0.81100 0.43600 0.00930 O8 0.93986 0.90809 0.06794 1.00000 0.00873 O9 0.85352 0.85352 0.25000 1.00000 0.01170 O10 0.75000 0.75000 0.86690 1.01000 0.01830 Cl 0.75000 0.75000 0.83100 0.06400 0.02000 O11 0.99715 0.06086 0.13716 1.00000 0.00907 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 0.01650 0.00805 0.00676 0.00000 0.00000 0.00000 MnX1 0.01650 0.00805 0.00676 0.00000 0.00000 0.00000 CaX2 0.00763 0.01038 0.00850 0.00081 -0.00083 0.00018 MnX2 0.00763 0.01038 0.00850 0.00081 -0.00083 0.00018 CaX3 0.01199 0.01130 0.02200 0.00113 -0.00401 -0.00190 Bi3 0.01300 0.01000 0.00600 0.00470 0.00060 0.00600 CaX4 0.00800 0.00800 0.01880 0.00000 0.00000 0.00000 FeY1 0.00621 0.00660 0.01080 0.00034 0.00014 0.00066 AlY2 0.00754 0.00825 0.00779 0.00017 0.00032 -0.00004 AlY3 0.00754 0.00825 0.00779 0.00017 0.00032 -0.00004 SiZ1 0.00709 0.00709 0.00650 0.00000 0.00000 0.00000 SiZ2 0.00611 0.00632 0.00642 0.00004 -0.00092 0.00046 SiZ3 0.01169 0.00593 0.00664 0.00025 0.00051 -0.00001 AsT1 0.01020 0.01020 0.01000 0.00120 -0.00080 0.00080 O1 0.01240 0.00740 0.00970 0.00030 -0.00050 0.00080 O2 0.00940 0.00920 0.01050 -0.00060 -0.00300 0.00080 O3 0.01290 0.00860 0.01010 0.00270 0.00140 0.00050 O4 0.01000 0.00700 0.00920 -0.00010 -0.00110 0.00170 O5 0.01100 0.01480 0.00970 0.00520 0.00110 -0.00100 O6 0.02460 0.01080 0.01210 0.00350 0.00230 0.00470 O8 0.00730 0.00820 0.01070 0.00060 0.00250 0.00100 O9 0.01370 0.01370 0.00780 -0.00380 -0.00120 0.00120 O11 0.00780 0.01030 0.00910 -0.00100 -0.00150 -0.00130