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: V27 ; _database_code_amcsd 0005283 _chemical_formula_sum 'Si9 (Ca9.9 Na.1) (Al5.84 Mg.8 Ti.64 Fe.72) O38.8 (F1.12 Cl.08 H2.8)' _cell_length_a 15.558 _cell_length_b 15.558 _cell_length_c 11.805 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2857.416 _exptl_crystal_density_diffrn 3.597 _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 -0.18083 0.04030 0.87134 1.00000 ? SiZ3 -0.08302 -0.15077 0.36466 1.00000 ? CaX1 0.75000 0.25000 0.25000 0.99000 ? NaX1 0.75000 0.25000 0.25000 0.01000 ? CaX2 -0.18912 0.04380 0.37967 0.99000 ? NaX2 -0.18912 0.04380 0.37967 0.01000 ? CaX3 -0.10004 -0.17951 0.88558 0.99000 ? NaX3 -0.10004 -0.17951 0.88558 0.01000 ? CaX4 0.75000 0.75000 0.13981 0.99000 ? NaX4 0.75000 0.75000 0.13981 0.01000 ? AlY1A 0.75000 0.75000 0.06590 0.73000 0.00660 MgY1A 0.75000 0.75000 0.06590 0.10000 0.00660 TiY1A 0.75000 0.75000 0.06590 0.08000 0.00660 FeY1A 0.75000 0.75000 0.06590 0.09000 0.00660 AlY1B 0.75000 0.75000 0.03330 0.73000 0.00660 MgY1B 0.75000 0.75000 0.03330 0.10000 0.00660 TiY1B 0.75000 0.75000 0.03330 0.08000 0.00660 FeY1B 0.75000 0.75000 0.03330 0.09000 0.00660 AlY2 0.00000 0.00000 0.00000 0.73000 ? MgY2 0.00000 0.00000 0.00000 0.10000 ? TiY2 0.00000 0.00000 0.00000 0.08000 ? FeY2 0.00000 0.00000 0.00000 0.09000 ? AlY3 -0.11165 0.12058 0.12695 0.73000 ? MgY3 -0.11165 0.12058 0.12695 0.10000 ? TiY3 -0.11165 0.12058 0.12695 0.08000 ? FeY3 -0.11165 0.12058 0.12695 0.09000 ? O1 -0.21997 0.17262 0.08522 1.00000 ? O2 -0.11677 0.15967 0.27911 1.00000 ? O3 -0.04923 0.22180 0.07596 1.00000 ? O4 -0.06178 0.10619 0.47002 1.00000 ? O5 -0.17033 0.01483 0.17876 1.00000 ? O6 0.88181 -0.27135 0.05954 1.00000 ? O7 0.05602 0.17430 0.32218 1.00000 ? O8 -0.06078 -0.09047 0.06683 1.00000 ? O9 -0.14426 -0.14426 0.25000 1.00000 ? O10A 0.75000 0.75000 0.83800 1.00000 0.01270 O10B 0.75000 0.75000 0.88240 1.00000 0.01270 O-H -0.00465 0.06220 0.13571 0.70000 ? F -0.00465 0.06220 0.13571 0.28000 ? Cl -0.00465 0.06220 0.13571 0.02000 ? 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 0.00630 0.00630 0.00580 0.00000 0.00000 0.00000 SiZ2 0.00560 0.00660 0.00650 -0.00010 -0.00020 0.00070 SiZ3 0.01140 0.00510 0.00600 0.00010 0.00010 -0.00020 CaX1 0.01430 0.01030 0.00810 0.00000 0.00000 0.00000 NaX1 0.01430 0.01030 0.00810 0.00000 0.00000 0.00000 CaX2 0.00700 0.00990 0.00770 0.00100 -0.00070 0.00030 NaX2 0.00700 0.00990 0.00770 0.00100 -0.00070 0.00030 CaX3 0.01130 0.00990 0.01840 0.00260 -0.00490 -0.00260 NaX3 0.01130 0.00990 0.01840 0.00260 -0.00490 -0.00260 CaX4 0.00690 0.00690 0.02560 0.00000 0.00000 0.00000 NaX4 0.00690 0.00690 0.02560 0.00000 0.00000 0.00000 AlY2 0.00610 0.00580 0.00750 0.00060 0.00020 0.00030 MgY2 0.00610 0.00580 0.00750 0.00060 0.00020 0.00030 TiY2 0.00610 0.00580 0.00750 0.00060 0.00020 0.00030 FeY2 0.00610 0.00580 0.00750 0.00060 0.00020 0.00030 AlY3 0.00840 0.00710 0.00690 -0.00070 0.00130 -0.00040 MgY3 0.00840 0.00710 0.00690 -0.00070 0.00130 -0.00040 TiY3 0.00840 0.00710 0.00690 -0.00070 0.00130 -0.00040 FeY3 0.00840 0.00710 0.00690 -0.00070 0.00130 -0.00040 O1 0.01210 0.00700 0.00720 0.00080 0.00010 0.00040 O2 0.00850 0.00860 0.00970 -0.00110 -0.00220 0.00000 O3 0.00870 0.00700 0.00760 -0.00050 -0.00030 -0.00050 O4 0.00870 0.00720 0.00800 0.00070 -0.00090 0.00090 O5 0.01010 0.01420 0.00810 0.00470 0.00140 -0.00090 O6 0.02750 0.00890 0.01000 0.00400 0.00260 0.00270 O7 0.00830 0.01090 0.01120 0.00170 0.00060 -0.00070 O8 0.00710 0.00750 0.01050 0.00070 0.00270 0.00140 O9 0.01390 0.01390 0.00700 -0.00240 -0.00060 0.00060 O-H 0.00560 0.00900 0.00570 -0.00070 -0.00020 -0.00110 F 0.00560 0.00900 0.00570 -0.00070 -0.00020 -0.00110 Cl 0.00560 0.00900 0.00570 -0.00070 -0.00020 -0.00110