data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Ohkawa M' 'Yoshiasa A' 'Takeno S' _journal_name_full 'American Mineralogist' _journal_volume 77 _journal_year 1992 _journal_page_first 945 _journal_page_last 953 _publ_section_title ; Crystal chemistry of vesuvianite: Site preferences of square-pyramidal coordinated sites sample #2 from Sanpo ; _database_code_amcsd 0001538 _chemical_formula_sum 'Ca9.5 Fe1.26 Al5.24 Si9 O38 F H4' _cell_length_a 15.606 _cell_length_b 15.606 _cell_length_c 11.825 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2879.946 _exptl_crystal_density_diffrn 3.405 _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 Ca1 -0.25000 0.25000 0.25000 1.00000 Ca2 -0.18900 0.04370 0.37950 1.00000 Ca3 -0.09860 -0.17850 0.88550 1.00000 CaC 0.75000 0.75000 0.13550 0.50000 FeB 0.75000 0.75000 0.05640 0.50000 Al -0.11180 0.12050 0.12700 0.81000 Fe -0.11180 0.12050 0.12700 0.19000 AlA 0.00000 0.00000 0.00000 1.00000 Si1 0.75000 0.25000 0.00000 1.00000 Si2 -0.18080 0.04020 0.87150 1.00000 Si3 -0.08300 -0.15070 0.36430 1.00000 O1 -0.22070 0.17270 0.08540 1.00000 O2 -0.11690 0.16020 0.28010 1.00000 O3 -0.04870 0.22240 0.07550 1.00000 O4 -0.06140 0.10600 0.46990 1.00000 O5 -0.17050 0.01450 0.17940 1.00000 O6 -0.11800 -0.27120 0.05980 1.00000 O7 0.05610 0.17450 0.32210 1.00000 O8 -0.06090 -0.09040 0.06660 1.00000 O9 -0.14430 -0.14430 0.25000 1.00000 F10 0.75000 0.75000 0.85150 1.00000 O-H11 -0.00400 0.06180 0.13570 1.00000