data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Fitzgerald S' 'Rheingold A L' 'Leavens P B' _journal_name_full 'American Mineralogist' _journal_volume 71 _journal_year 1986 _journal_page_first 1011 _journal_page_last 1014 _publ_section_title ; Crystal structure of Cu-bearing vesuvianite ; _database_code_amcsd 0001044 _chemical_formula_sum 'Si8.755 Al5.425 Ca9.14 Mn.34 Cu.355 Fe.145 Mg.28 Zn.484 O38.25 F.533 H4.25' _cell_length_a 15.532 _cell_length_b 15.532 _cell_length_c 11.776 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2840.878 _exptl_crystal_density_diffrn 3.443 _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 Si1 -0.25000 0.25000 0.00000 0.75500 Al1 -0.25000 0.25000 0.00000 0.24500 Si2 -0.04040 0.18100 0.37130 1.00000 Si3 -0.08320 -0.15090 0.36470 1.00000 Ca1 -0.25000 0.25000 0.25000 1.00000 Ca2 -0.18900 0.04410 0.37930 1.00000 Ca3 0.10120 0.31970 0.38890 1.00000 Cac 0.25000 0.25000 0.64520 0.14000 Mnc 0.25000 0.25000 0.64520 0.34000 Cub 0.25000 0.25000 0.55880 0.35500 Feb 0.25000 0.25000 0.55880 0.14500 Al1 -0.11270 0.12140 0.12660 0.79500 Mg -0.11270 0.12140 0.12660 0.07000 Zn -0.11270 0.12140 0.12660 0.12100 Ala 0.00000 0.50000 0.50000 1.00000 O1 -0.22000 0.17270 0.08580 1.00000 O2 -0.11680 0.15980 0.27910 1.00000 O3 -0.04890 0.22190 0.07550 1.00000 O4 -0.06150 0.10620 0.47020 1.00000 O5 -0.17040 0.01460 0.17850 1.00000 O6 0.11880 0.22840 0.55820 1.00000 O7 0.05640 0.17380 0.32220 1.00000 O8 0.06030 0.40940 0.56700 1.00000 O9 0.14480 -0.14480 0.25000 0.50000 O-H10 0.25000 0.25000 0.36350 0.25000 F10 0.25000 0.25000 0.36350 0.53300 O-H11 -0.00390 0.06190 0.13630 1.00000 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 Si1 0.00800 0.00800 0.00900 0.00000 0.00000 0.00000 Al1 0.00800 0.00800 0.00900 0.00000 0.00000 0.00000 Si2 0.00800 0.00600 0.00700 0.00000 0.00000 0.00000 Si3 0.01100 0.00600 0.00800 0.00000 0.00000 0.00000 Ca1 0.01200 0.00700 0.00700 0.00000 0.00000 0.00000 Ca2 0.00700 0.00900 0.00800 0.00100 0.00000 0.00000 Ca3 0.00900 0.01000 0.01600 -0.00300 0.00500 -0.00400 Cac 0.00900 0.00900 0.00900 0.00000 0.00000 0.00000 Mnc 0.00900 0.00900 0.00900 0.00000 0.00000 0.00000 Cub 0.00700 0.00700 0.01900 0.00000 0.00000 0.00000 Feb 0.00700 0.00700 0.01900 0.00000 0.00000 0.00000 Al1 0.00700 0.00800 0.00700 0.00000 0.00100 0.00000 Mg 0.00700 0.00800 0.00700 0.00000 0.00100 0.00000 Zn 0.00700 0.00800 0.00700 0.00000 0.00100 0.00000 Ala 0.00700 0.00600 0.00900 0.00000 -0.00100 0.00000 O1 0.01200 0.00600 0.01000 -0.00100 0.00000 -0.00100 O2 0.01100 0.01100 0.00900 -0.00100 -0.00200 0.00300 O3 0.00900 0.00800 0.00800 0.00100 -0.00100 0.00000 O4 0.00800 0.00600 0.01000 0.00100 -0.00100 0.00100 O5 0.01100 0.01300 0.01000 0.00300 0.00200 -0.00100 O6 0.02100 0.01100 0.01400 -0.00200 -0.00500 0.00300 O7 0.00800 0.01300 0.01300 0.00100 0.00100 0.00000 O8 0.01000 0.00800 0.01100 -0.00100 -0.00300 0.00000 O9 0.01300 0.01300 0.00700 -0.00200 0.00000 0.00000 O-H10 0.00700 0.00700 0.01500 0.00000 0.00000 0.00000 F10 0.00700 0.00700 0.01500 0.00000 0.00000 0.00000 O-H11 0.00700 0.01000 0.00700 0.00000 -0.00100 -0.00200