data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Pavese A' 'Prencipe M' 'Tribaudino M' _journal_name_full 'The Canadian Mineralogist' _journal_volume 36 _journal_year 1998 _journal_page_first 1029 _journal_page_last 1037 _publ_section_title ; X-ray and neutron single-crystal study of P4/n vesuvianite Sample: neutron ; _database_code_amcsd 0005551 _chemical_formula_sum 'Si18 Ca19 Al9.92 Mg1.92 Fe1.16 H11 O78' _cell_length_a 15.532 _cell_length_b 15.532 _cell_length_c 11.821 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2851.734 _exptl_crystal_density_diffrn 3.383 _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 0.75000 0.00000 1.00000 0.00660 Si1b 0.75000 0.25000 0.50000 1.00000 0.00870 Si2a 0.68010 0.46040 0.12950 1.00000 0.00550 Si2b 0.45900 0.68030 0.37100 1.00000 0.00390 Si3a 0.34920 0.41640 0.13580 1.00000 0.00760 Si3b 0.41630 0.34950 0.36390 1.00000 0.00810 Ca1 0.75000 0.25000 0.25200 1.00000 0.01200 Ca2a 0.54340 0.31060 0.12050 1.00000 0.00570 Ca2b 0.31080 0.54370 0.38070 1.00000 0.00860 Ca3a 0.60180 0.68160 0.11290 1.00000 0.01900 Ca3b 0.68190 0.60130 0.38720 1.00000 0.01780 Ca4a 0.25000 0.25000 0.35230 0.72000 0.01700 Ca4b 0.25000 0.25000 0.15040 0.28000 0.01700 AlM1a 0.50000 0.50000 0.00000 1.00000 0.01270 AlM1b 0.50000 0.50000 0.50000 1.00000 0.01270 AlM2a 0.38880 0.62100 0.12580 0.75000 0.00680 MgM2a 0.38880 0.62100 0.12580 0.23000 0.00680 FeM2a 0.38880 0.62100 0.12580 0.02000 0.00680 AlM2b 0.62080 0.38720 0.37430 0.73000 0.00680 MgM2b 0.62080 0.38720 0.37430 0.25000 0.00680 FeM2b 0.62080 0.38720 0.37430 0.02000 0.00680 FeM3a 0.25000 0.25000 0.03290 0.70000 0.01590 FeM3b 0.25000 0.25000 0.46910 0.30000 0.01590 H10a 0.75000 0.75000 0.21330 1.00000 0.21000 H10b 0.75000 0.75000 0.44480 1.00000 0.21000 H10c 0.75000 0.75000 0.28410 1.00000 0.21000 H11a 0.49610 0.56030 0.21790 1.00000 0.26000 H11b 0.56060 0.49720 0.28250 1.00000 0.26000 O1a 0.27910 0.67270 0.08450 1.00000 0.00830 O1b 0.67280 0.28000 0.41460 1.00000 0.00490 O2a 0.65940 0.38240 0.22150 1.00000 0.00670 O2b 0.38280 0.66040 0.27760 1.00000 0.00880 O3a 0.45170 0.72210 0.07630 1.00000 0.00760 O3b 0.72250 0.45230 0.42430 1.00000 0.00640 O4a 0.60650 0.43820 0.03110 1.00000 0.00750 O4b 0.43740 0.60660 0.47100 1.00000 0.00610 O5a 0.32940 0.51430 0.17850 1.00000 0.00950 O5b 0.51460 0.32970 0.32220 1.00000 0.00790 O6a 0.27120 0.37960 0.05970 1.00000 0.01240 O6b 0.38020 0.27140 0.44050 1.00000 0.01080 O7a 0.67260 0.55550 0.17800 1.00000 0.00750 O7b 0.55500 0.67340 0.32020 1.00000 0.00970 O8a 0.43860 0.40920 0.06570 1.00000 0.00650 O8b 0.40920 0.43940 0.43280 1.00000 0.00790 O9 0.35500 0.35530 0.24850 1.00000 0.00690 O-h10a 0.75000 0.75000 0.13300 1.00000 0.01100 O-h10b 0.75000 0.75000 0.36450 1.00000 0.01100 O-h11a 0.49610 0.56030 0.13750 1.00000 0.00770 O-h11b 0.56060 0.49720 0.36280 1.00000 0.00910