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: V12 ; _database_code_amcsd 0005282 _chemical_formula_sum 'Si9 Ca10 (Al5.67 Mg.56 Fe.63 Ti.14) O39 H4' _cell_length_a 15.522 _cell_length_b 15.522 _cell_length_c 11.802 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2843.485 _exptl_crystal_density_diffrn 3.481 _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 0.00600 SiZ2 -0.18089 0.04110 0.87099 1.00000 0.00620 SiZ3 -0.08314 -0.15084 0.36482 1.00000 0.00720 CaX1 0.75000 0.25000 0.25000 1.00000 0.00760 CaX2 -0.18919 0.04379 0.37990 1.00000 0.00790 CaX3 -0.10132 -0.18123 0.88698 1.00000 0.01690 CaX4 0.75000 0.75000 0.14934 1.00000 0.00990 AlY1A 0.75000 0.75000 0.03580 0.81000 0.01090 MgY1A 0.75000 0.75000 0.03580 0.08000 0.01090 FeY1A 0.75000 0.75000 0.03580 0.09000 0.01090 TiY1A 0.75000 0.75000 0.03580 0.02000 0.01090 AlY2 0.00000 0.00000 0.00000 0.81000 0.00720 MgY2 0.00000 0.00000 0.00000 0.08000 0.00720 FeY2 0.00000 0.00000 0.00000 0.09000 0.00720 TiY2 0.00000 0.00000 0.00000 0.02000 0.00720 AlY3 -0.11203 0.12089 0.12640 0.81000 0.00670 MgY3 -0.11203 0.12089 0.12640 0.08000 0.00670 FeY3 -0.11203 0.12089 0.12640 0.09000 0.00670 TiY3 -0.11203 0.12089 0.12640 0.02000 0.00670 O1 -0.21915 0.17269 0.08546 1.00000 0.00820 O2 -0.11732 0.15964 0.27828 1.00000 0.00890 O3 -0.04911 0.22149 0.07643 1.00000 0.00830 O4 -0.06227 0.10658 0.47022 1.00000 0.00840 O5 -0.17019 0.01500 0.17833 1.00000 0.00990 O6 0.88108 -0.27075 0.06013 1.00000 0.01320 O7 0.05579 0.17308 0.32192 1.00000 0.01150 O8 -0.06098 -0.09101 0.06618 1.00000 0.00880 O9 -0.14454 -0.14454 0.25000 1.00000 0.01020 O10A 0.75000 0.75000 0.86610 1.00000 0.01510 O-H -0.00480 0.06155 0.13637 1.00000 0.00950