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: X-ray ; _database_code_amcsd 0005552 _chemical_formula_sum 'Si9 Ca9.5 Al4.96 Mg.96 Fe.58 O39 H5' _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 3.382 _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 0.00560 Si1b 0.75000 0.25000 0.50000 1.00000 0.00420 Si2a 0.68140 0.46020 0.13030 1.00000 0.00580 Si2b 0.45840 0.67960 0.37280 1.00000 0.00470 Si3a 0.34880 0.41290 0.13420 1.00000 0.00650 Si3b 0.41960 0.34960 0.36330 1.00000 0.00560 Ca1 0.75000 0.25000 0.24980 1.00000 0.00770 Ca2a 0.54530 0.31170 0.11950 1.00000 0.00690 Ca2b 0.31000 0.54290 0.37890 1.00000 0.00750 Ca3a 0.59920 0.67840 0.12120 1.00000 0.01110 Ca3b 0.68530 0.60410 0.39590 1.00000 0.01270 Ca4a 0.25000 0.25000 0.35040 0.85000 0.00800 Ca4b 0.25000 0.25000 0.15300 0.15000 0.00800 AlM1a 0.50000 0.50000 0.00000 1.00000 0.00560 AlM1b 0.50000 0.50000 0.50000 1.00000 0.00560 AlM2a 0.38650 0.61990 0.12580 0.75000 0.00290 MgM2a 0.38650 0.61990 0.12580 0.23000 0.00290 FeM2a 0.38650 0.61990 0.12580 0.02000 0.00290 AlM2b 0.62280 0.38930 0.37300 0.73000 0.00290 MgM2b 0.62280 0.38930 0.37300 0.25000 0.00290 FeM2b 0.62280 0.38930 0.37300 0.02000 0.00290 FeM3a 0.25000 0.25000 0.03150 0.85000 0.01170 FeM3b 0.25000 0.25000 0.46300 0.15000 0.01170 O1a 0.27850 0.67250 0.08560 1.00000 0.00800 O1b 0.67330 0.28140 0.41520 1.00000 0.00600 O2a 0.66190 0.38400 0.22310 1.00000 0.00530 O2b 0.38190 0.65760 0.28220 1.00000 0.00900 O3a 0.45230 0.72220 0.07590 1.00000 0.00800 O3b 0.72240 0.45140 0.42510 1.00000 0.00700 O4a 0.60630 0.43910 0.03320 1.00000 0.00800 O4b 0.43740 0.60540 0.47240 1.00000 0.00740 O5a 0.32730 0.51050 0.17750 1.00000 0.00890 O5b 0.51790 0.33150 0.31960 1.00000 0.00750 O6a 0.27190 0.37530 0.05730 1.00000 0.01000 O6b 0.38470 0.27150 0.43790 1.00000 0.01100 O7a 0.67550 0.55620 0.18250 1.00000 0.01000 O7b 0.55600 0.67020 0.32610 1.00000 0.00730 O8a 0.43980 0.40790 0.06500 1.00000 0.00800 O8b 0.40920 0.43910 0.43140 1.00000 0.00900 O9 0.35820 0.35150 0.24940 1.00000 0.00750 O-H10a 0.75000 0.75000 0.12750 1.00000 0.00800 O-H10b 0.75000 0.75000 0.35690 1.00000 0.01200 O-H11a 0.49530 0.56000 0.13670 1.00000 0.00850 O-H11b 0.56290 0.49620 0.36490 1.00000 0.00940