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 #1 from Sauland ; _database_code_amcsd 0001537 _chemical_formula_sum 'Ca9.5 Cu.26 Mg.8 Al5.44 Si9 O36.3 (F2.7 H2.3)' _cell_length_a 15.517 _cell_length_b 15.517 _cell_length_c 11.781 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2836.597 _exptl_crystal_density_diffrn 3.397 _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 0.75000 0.25000 0.25000 1.00000 Ca2 -0.18910 0.04430 0.37950 1.00000 Ca3 -0.10150 -0.18020 0.88820 1.00000 CaC 0.75000 0.75000 0.14280 0.50000 CuB 0.75000 0.75000 0.05430 0.26000 MgB 0.75000 0.75000 0.05430 0.24000 Mg -0.11240 0.12110 0.12650 0.14000 Al -0.11240 0.12110 0.12650 0.86000 AlA 0.00000 0.00000 0.00000 1.00000 Si1 0.75000 0.25000 0.00000 1.00000 Si2 -0.18100 0.04060 0.87090 1.00000 Si3 -0.08310 -0.15080 0.36480 1.00000 O1 -0.21890 0.17260 0.08580 1.00000 O2 -0.11680 0.15930 0.27840 1.00000 O3 -0.04890 0.22150 0.07670 1.00000 O4 -0.06190 0.10650 0.47070 1.00000 O5 -0.17010 0.01530 0.17800 1.00000 O6 -0.11890 -0.27160 0.05860 1.00000 O7 0.05610 0.17330 0.32120 1.00000 O8 -0.06060 -0.09080 0.06630 1.00000 O9 -0.14470 -0.14470 0.25000 1.00000 O-H10 0.75000 0.75000 0.86760 0.42000 F10 0.75000 0.75000 0.86760 0.58000 O-H11 -0.00460 0.06250 0.13620 0.47000 F11 -0.00460 0.06250 0.13620 0.53000