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 1483 _journal_page_last 1488 _publ_section_title ; Crystal structure of a non-P4/nnc vesuvianite from Asbestos, Quebec ; _database_code_amcsd 0001060 _chemical_formula_sum 'Si17.49 Al13.338 Ca18.94 Mn.06 Mg.372 O78 H9' _cell_length_a 15.504 _cell_length_b 15.504 _cell_length_c 11.808 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2838.336 _exptl_crystal_density_diffrn 3.369 _symmetry_space_group_name_H-M 'P 4/n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+y,-x,-z' '1/2-y,x,z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '-y,1/2+x,-z' 'y,1/2-x,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 Si1a -0.25000 0.25000 0.50000 1.00000 ? Si1b -0.25000 0.25000 0.00000 0.49000 ? Al1b -0.25000 0.25000 0.00000 0.51000 ? Si2a -0.03990 0.31800 0.13080 1.00000 ? Si2b -0.04220 0.17970 0.37270 1.00000 ? Si3a 0.07950 0.15060 0.63640 1.00000 ? Si3b 0.08890 0.34820 -0.13350 1.00000 ? Ca1a -0.25000 0.25000 0.24980 1.00000 ? Ca2a 0.19020 -0.04210 0.62150 1.00000 ? Ca2b -0.04570 0.18800 -0.11910 1.00000 ? Ca3a 0.17820 0.40050 0.12220 1.00000 ? Ca3b 0.31470 0.39580 -0.60430 1.00000 ? Cac1 0.25000 0.25000 -0.34980 0.68000 0.00900 Cac2 0.25000 0.25000 -0.14990 0.26000 0.00800 Mnc2 0.25000 0.25000 -0.14990 0.06000 0.00800 Al1a -0.11360 0.11940 0.12530 1.00000 ? Al1b -0.12290 0.11110 0.62660 1.00000 ? Ala1 0.00000 0.00000 0.50000 1.00000 ? Ala2 0.00000 0.50000 0.00000 0.91400 ? Mga2 0.00000 0.50000 0.00000 0.18600 ? Alb1 0.25000 0.25000 -0.02970 0.50000 0.00300 Alb2 0.25000 0.25000 -0.46520 0.50000 0.00300 O1a -0.22150 0.17230 0.08580 1.00000 ? O1b -0.28230 0.17330 0.41440 1.00000 ? O2a -0.11870 0.15740 0.28080 1.00000 ? O2b -0.11660 0.33840 0.22390 1.00000 ? O3a -0.04800 0.22130 0.07680 1.00000 ? O3b -0.04960 0.27720 0.42400 1.00000 ? O4a -0.06380 0.10540 0.47280 1.00000 ? O4b -0.06130 0.39330 0.03260 1.00000 ? O5a -0.00880 0.32700 -0.17570 1.00000 ? O5b -0.01900 0.16770 0.67950 1.00000 ? O6a 0.12900 0.27190 -0.05760 1.00000 ? O6b 0.11350 0.22930 0.56240 1.00000 ? O7a 0.05550 0.17010 0.32620 1.00000 ? O7b 0.05590 0.32500 0.18270 1.00000 ? O8a 0.09290 0.43810 -0.06310 1.00000 ? O8b 0.08990 0.06030 0.56870 1.00000 ? O9a 0.14180 0.14810 0.75100 1.00000 ? O10a 0.25000 0.25000 0.12350 0.50000 ? O-H10a 0.25000 0.25000 0.12350 0.50000 ? O10b -0.25000 -0.25000 -0.35680 0.50000 ? O-H10b -0.25000 -0.25000 -0.35680 0.50000 ? O-H11a -0.00540 0.05920 0.13690 1.00000 ? O-H11b -0.06400 -0.00400 0.63510 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 Si1a 0.00600 0.00600 0.00400 0.00000 0.00000 0.00000 Si1b 0.00600 0.00600 0.00500 0.00000 0.00000 0.00000 Al1b 0.00600 0.00600 0.00500 0.00000 0.00000 0.00000 Si2a 0.00600 0.00500 0.00500 0.00100 0.00100 0.00000 Si2b 0.00500 0.00500 0.00600 0.00000 0.00000 0.00000 Si3a 0.00700 0.00500 0.00500 -0.00100 0.00000 0.00000 Si3b 0.00900 0.00400 0.00500 -0.00100 0.00100 -0.00100 Ca1a 0.01100 0.00600 0.00400 -0.00100 0.00000 0.00000 Ca2a 0.00700 0.00800 0.00800 0.00000 -0.00100 0.00000 Ca2b 0.00900 0.00600 0.00700 0.00100 0.00000 0.00000 Ca3a 0.01100 0.00900 0.01400 -0.00200 -0.00200 0.00200 Ca3b 0.01000 0.00900 0.01300 0.00100 -0.00100 -0.00300 Al1a 0.00700 0.00800 0.00800 0.00000 0.00100 0.00000 Al1b 0.00600 0.00500 0.00700 0.00000 0.00000 0.00000 Ala1 0.00500 0.00500 0.00600 0.00100 0.00100 -0.00100 Ala2 0.00500 0.00500 0.00900 -0.00100 0.00000 0.00100 Mga2 0.00500 0.00500 0.00900 -0.00100 0.00000 0.00100 O1a 0.01100 0.00700 0.00600 0.00100 0.00100 0.00100 O1b 0.00800 0.00600 0.00600 -0.00100 0.00000 0.00100 O2a 0.00700 0.00800 0.00900 0.00000 -0.00200 0.00200 O2b 0.01000 0.00900 0.00500 0.00000 0.00200 0.00100 O3a 0.01000 0.00900 0.00800 0.00000 -0.00200 0.00000 O3b 0.00800 0.00700 0.00700 0.00000 0.00100 0.00000 O4a 0.00800 0.00600 0.00700 0.00100 -0.00100 0.00100 O4b 0.01100 0.00600 0.01000 0.00200 0.00400 0.00100 O5a 0.01200 0.00700 0.01000 -0.00200 -0.00200 0.00100 O5b 0.01000 0.00800 0.00600 0.00100 0.00100 -0.00100 O6a 0.02000 0.01100 0.01100 0.00400 0.00000 0.00300 O6b 0.01600 0.01000 0.01100 -0.00400 -0.00400 0.00500 O7a 0.00900 0.01400 0.00600 0.00300 0.00000 -0.00100 O7b 0.00600 0.01000 0.01300 -0.00100 0.00100 -0.00100 O8a 0.00800 0.00600 0.01000 0.00100 0.00000 -0.00200 O8b 0.00600 0.00700 0.01200 0.00000 -0.00300 -0.00300 O9a 0.00900 0.01100 0.00700 -0.00200 -0.00100 0.00100 O10a 0.01000 0.01000 0.01500 0.00000 0.00000 0.00000 O-H10a 0.01000 0.01000 0.01500 0.00000 0.00000 0.00000 O10b 0.00900 0.00900 0.01100 0.00000 0.00000 0.00000 O-H10b 0.00900 0.00900 0.01100 0.00000 0.00000 0.00000 O-H11a 0.01300 0.01300 0.00700 -0.00400 0.00000 -0.00100 O-H11b 0.01300 0.00800 0.00700 0.00000 0.00200 0.00100