data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Groat L A' 'Hawthorne F C' 'Ercit T S' _journal_name_full 'The Canadian Mineralogist' _journal_volume 30 _journal_year 1992 _journal_page_first 1065 _journal_page_last 1075 _publ_section_title ; The role of fluorine in vesuvianite: A crystal-structure study Sample: V4 ; _database_code_amcsd 0005284 _chemical_formula_sum 'Si9 Ca10 (Al6 Mg.72 Fe1.04 Ti.16 Mn.08) O38.36 (F1.64 H2.36)' _cell_length_a 15.563 _cell_length_b 15.563 _cell_length_c 11.806 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2859.495 _exptl_crystal_density_diffrn 3.601 _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 SiZ1 0.75000 0.25000 0.00000 1.00000 ? SiZ2 -0.18110 0.04051 0.87127 1.00000 ? SiZ3 -0.08262 -0.15057 0.36466 1.00000 ? CaX1 0.75000 0.25000 0.25000 1.00000 ? CaX2 -0.18893 0.04375 0.37951 1.00000 ? CaX3 -0.10040 -0.17965 0.88627 1.00000 ? CaX4 0.75000 0.75000 0.14025 1.00000 ? AlY1A 0.75000 0.75000 0.07080 0.75000 0.00630 MgY1A 0.75000 0.75000 0.07080 0.09000 0.00630 FeY1A 0.75000 0.75000 0.07080 0.13000 0.00630 TiY1A 0.75000 0.75000 0.07080 0.02000 0.00630 MnY1A 0.75000 0.75000 0.07080 0.01000 0.00630 AlY1B 0.75000 0.75000 0.03920 0.75000 0.00630 MgY1B 0.75000 0.75000 0.03920 0.09000 0.00630 FeY1B 0.75000 0.75000 0.03920 0.13000 0.00630 TiY1B 0.75000 0.75000 0.03920 0.02000 0.00630 MnY1B 0.75000 0.75000 0.03920 0.01000 0.00630 AlY2 0.00000 0.00000 0.00000 0.75000 ? MgY2 0.00000 0.00000 0.00000 0.09000 ? FeY2 0.00000 0.00000 0.00000 0.13000 ? TiY2 0.00000 0.00000 0.00000 0.02000 ? MnY2 0.00000 0.00000 0.00000 0.01000 ? AlY3 -0.11277 0.12102 0.12651 0.75000 ? MgY3 -0.11277 0.12102 0.12651 0.09000 ? FeY3 -0.11277 0.12102 0.12651 0.13000 ? TiY3 -0.11277 0.12102 0.12651 0.02000 ? MnY3 -0.11277 0.12102 0.12651 0.01000 ? O1 -0.21990 0.17274 0.08566 1.00000 ? O2 -0.11682 0.15984 0.27887 1.00000 ? O3 -0.04919 0.22171 0.07559 1.00000 ? O4 -0.06179 0.10600 0.47040 1.00000 ? O5 -0.16981 0.01553 0.17865 1.00000 ? O6 0.88244 -0.27133 0.05923 1.00000 ? O7 0.05604 0.17422 0.32198 1.00000 ? O8 -0.06064 -0.09015 0.06641 1.00000 ? O9 -0.14393 -0.14393 0.25000 1.00000 ? O10A 0.75000 0.75000 0.85070 1.00000 0.01520 O10B 0.75000 0.75000 0.88120 1.00000 0.01520 O-H -0.00418 0.06230 0.13570 0.59000 ? F -0.00418 0.06230 0.13570 0.41000 ? 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 SiZ1 0.00750 0.00750 0.00610 0.00000 0.00000 0.00000 SiZ2 0.00630 0.00800 0.00690 -0.00030 -0.00020 0.00050 SiZ3 0.01170 0.00580 0.00670 0.00050 0.00020 0.00010 CaX1 0.01580 0.00860 0.00650 0.00000 0.00000 0.00000 CaX2 0.00750 0.01040 0.00770 0.00070 -0.00050 0.00040 CaX3 0.01170 0.01040 0.01740 0.00220 -0.00410 -0.00200 CaX4 0.01040 0.01040 0.02720 0.00000 0.00000 0.00000 AlY2 0.00690 0.00620 0.00860 0.00010 0.00060 0.00050 MgY2 0.00690 0.00620 0.00860 0.00010 0.00060 0.00050 FeY2 0.00690 0.00620 0.00860 0.00010 0.00060 0.00050 TiY2 0.00690 0.00620 0.00860 0.00010 0.00060 0.00050 MnY2 0.00690 0.00620 0.00860 0.00010 0.00060 0.00050 AlY3 0.00840 0.00810 0.00770 0.00000 0.00090 -0.00090 MgY3 0.00840 0.00810 0.00770 0.00000 0.00090 -0.00090 FeY3 0.00840 0.00810 0.00770 0.00000 0.00090 -0.00090 TiY3 0.00840 0.00810 0.00770 0.00000 0.00090 -0.00090 MnY3 0.00840 0.00810 0.00770 0.00000 0.00090 -0.00090 O1 0.01360 0.00850 0.00910 0.00050 -0.00020 0.00030 O2 0.00900 0.01050 0.01010 -0.00060 -0.00270 0.00100 O3 0.01040 0.00680 0.00780 0.00000 -0.00080 0.00000 O4 0.00960 0.00730 0.00880 -0.00060 -0.00100 0.00110 O5 0.01060 0.01390 0.01390 0.00100 -0.00070 0.00980 O6 0.02540 0.01160 0.01250 0.00460 0.00320 0.00320 O7 0.00920 0.01260 0.01120 0.00180 0.00150 0.00040 O8 0.00770 0.00920 0.01140 0.00150 0.00280 0.00100 O9 0.01420 0.01420 0.00700 0.00160 -0.00040 0.00040 O-H 0.00700 0.00840 0.00510 -0.00200 -0.00060 -0.00100 F 0.00700 0.00840 0.00510 -0.00200 -0.00060 -0.00100