data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Lager G A' 'Xie Q' 'Ross F K' 'Rossman G R' 'Armbruster T' 'Rotella F J' 'Schultz A J' _journal_name_full 'The Canadian Mineralogist' _journal_volume 37 _journal_year 1999 _journal_page_first 763 _journal_page_last 768 _publ_section_title ; Hydrogen-atom positions in P4/nnc vesuvianite ; _database_code_amcsd 0005604 _chemical_formula_sum 'Ca10 Mg1.67 Fe.89 Al4.36 Ti.08 Si9 O38.28 F.72 H5' _cell_length_a 15.533 _cell_length_b 15.533 _cell_length_c 11.785 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2843.415 _exptl_crystal_density_diffrn 3.496 _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 -0.25000 0.25000 0.25000 1.00000 0.01410 CaX2 -0.18912 0.04467 0.37925 1.00000 0.01220 CaX3 -0.10081 -0.18092 0.88893 1.00000 0.02250 CaX4 -0.25000 -0.25000 0.14809 1.00000 0.02130 MgY1 -0.25000 -0.25000 0.03866 0.67000 0.01470 FeY1 -0.25000 -0.25000 0.03866 0.33000 0.01470 AlY2 0.00000 0.00000 0.00000 1.00000 0.00700 MgY3 -0.11277 0.12130 0.12610 0.25000 0.00870 AlY3 -0.11277 0.12130 0.12610 0.59000 0.00870 FeY3 -0.11277 0.12130 0.12610 0.14000 0.00870 TiY3 -0.11277 0.12130 0.12610 0.02000 0.00870 SiZ1 -0.25000 0.25000 0.00000 1.00000 0.00490 SiZ2 -0.18061 0.04075 0.87166 1.00000 0.00780 SiZ3 -0.08374 -0.15045 0.36392 1.00000 0.00870 O1 -0.22076 0.17280 0.08532 1.00000 0.00970 O2 -0.11709 0.16033 0.28020 1.00000 0.01010 O3 -0.04733 0.22270 0.07472 1.00000 0.00930 O4 -0.06106 0.10596 0.46961 1.00000 0.00930 O5 -0.17072 0.01384 0.17913 1.00000 0.01250 O6 -0.12029 -0.27291 0.05820 1.00000 0.01460 O7 0.05582 0.17305 0.32111 1.00000 0.01320 O8 -0.06069 -0.09109 0.06732 1.00000 0.00960 O9 -0.14504 -0.14504 0.25000 1.00000 0.01200 O10 -0.25000 -0.25000 0.86539 1.00000 0.01680 O11 -0.00309 0.06136 0.13598 0.82000 0.01060 F11 -0.00309 0.06136 0.13598 0.18000 0.01060 H1 0.45923 0.48144 0.30831 1.00000 0.13220 H2 0.25000 0.25000 0.28069 1.00000 0.08320 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 0.01600 0.00760 0.01860 0.00000 0.00000 0.00000 CaX2 0.00920 0.00810 0.01940 0.00100 -0.00140 -0.00040 CaX3 0.01230 0.01160 0.04360 0.00420 -0.00770 -0.00570 CaX4 0.01600 0.01620 0.03200 0.00000 0.00000 0.00000 MgY1 0.00440 0.00440 0.03530 0.00000 0.00000 0.00000 FeY1 0.00440 0.00440 0.03530 0.00000 0.00000 0.00000 AlY2 0.00340 0.00370 0.01390 0.00170 0.00070 0.00290 MgY3 0.00540 0.00480 0.01600 0.00020 0.00000 -0.00080 AlY3 0.00540 0.00480 0.01600 0.00020 0.00000 -0.00080 FeY3 0.00540 0.00480 0.01600 0.00020 0.00000 -0.00080 TiY3 0.00540 0.00480 0.01600 0.00020 0.00000 -0.00080 SiZ1 0.00490 0.00490 0.00500 0.00000 0.00000 0.00000 SiZ2 0.00530 0.00370 0.01430 -0.00010 0.00070 0.00100 SiZ3 0.00730 0.00390 0.01490 0.00110 0.00290 -0.00090 O1 0.00970 0.00420 0.01510 0.00060 -0.00060 0.00100 O2 0.00600 0.00780 0.01660 -0.00110 -0.00300 0.00010 O3 0.00660 0.00370 0.01770 0.00040 -0.00080 -0.00190 O4 0.00720 0.00370 0.01710 0.00070 -0.00200 0.00070 O5 0.00810 0.01000 0.01930 0.00510 0.00050 -0.00060 O6 0.01720 0.00660 0.02000 0.00280 0.00300 0.00450 O7 0.00450 0.01420 0.02100 0.00240 0.00190 -0.00110 O8 0.00430 0.00570 0.01890 0.00000 0.00280 0.00150 O9 0.01000 0.01000 0.01590 -0.00560 -0.00140 0.00140 O10 0.00590 0.00590 0.03850 0.00000 0.00000 0.00000 O11 0.00640 0.00720 0.01810 -0.00290 0.00210 -0.00380 F11 0.00640 0.00720 0.01810 -0.00290 0.00210 -0.00380 H1 0.11310 0.22290 0.06060 0.12820 -0.03020 -0.06320 H2 0.02910 0.02910 0.19140 0.00000 0.00000 0.00000