data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Armbruster T' 'Gnos E' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 570 _journal_page_last 577 _publ_section_title ; Tetrahedral vacancies and cation ordering in low-temperature Mn-bearing vesuvianites: Indication of a hydrogarnet-like substitution Sample: NC14-2 ; _database_code_amcsd 0002421 _chemical_formula_sum 'Si8.67 Al4.74 Mn1.76 Ca9.5 O39.2 B.24' _cell_length_a 15.571 _cell_length_b 15.571 _cell_length_c 11.789 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2858.314 _exptl_crystal_density_diffrn 3.436 _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 0.00000 0.91000 0.00697 Si1b -0.25000 0.25000 0.50000 0.83000 0.00697 Si2a -0.04070 0.31840 0.13050 0.90800 0.00697 Si2b -0.04180 0.18040 0.37200 0.99200 0.00697 Si3a 0.08750 0.34830 -0.13520 1.00000 0.00697 Si3b 0.08050 0.15070 0.63500 1.00000 0.00697 Al1a 0.00000 0.00000 0.00000 0.78000 0.00646 Mn1a 0.00000 0.00000 0.00000 0.22000 0.00646 Al1b -0.50000 0.00000 0.50000 0.92000 0.00570 Mn1b -0.50000 0.00000 0.50000 0.08000 0.00570 Al2a -0.11110 0.11770 0.12490 0.65000 0.00684 Mn2a -0.11110 0.11770 0.12490 0.35000 0.00684 Al2b -0.38890 0.12040 0.37390 0.87000 0.00671 Mn2b -0.38890 0.12040 0.37390 0.13000 0.00671 Ca1 -0.25000 0.25000 0.25130 1.00000 0.00861 Ca2a -0.04460 0.18820 -0.12020 1.00000 0.00937 Ca2b 0.18920 -0.04190 0.62190 1.00000 0.00874 Ca3a 0.09750 0.17780 0.11760 1.00000 0.01684 Ca3b -0.39840 -0.18090 -0.39060 1.00000 0.01431 O1a -0.21990 0.17210 0.08730 1.00000 0.00798 O1b -0.28250 0.17120 0.41400 1.00000 0.01216 O2a -0.11790 0.33780 0.22430 1.00000 0.00823 O2b -0.11780 0.15710 0.28080 1.00000 0.01140 O3a -0.04890 0.22100 0.07560 1.00000 0.01140 O3b -0.04990 0.27720 0.42520 1.00000 0.00735 O4a -0.06240 0.39250 0.03140 1.00000 0.01127 O4b -0.06410 0.10610 0.47140 1.00000 0.01064 O5a -0.01020 0.32680 -0.17600 1.00000 0.01140 O5b -0.01670 0.16850 0.68000 1.00000 0.01317 O6a 0.12310 0.27120 -0.05740 1.00000 0.01520 O6b 0.11590 0.22930 0.56020 1.00000 0.01456 O7a 0.05560 0.32560 0.18210 1.00000 0.01418 O7b 0.05520 0.17340 0.32580 1.00000 0.01393 O8a 0.09290 0.43780 -0.06550 1.00000 0.00823 O8b 0.09040 0.06080 0.56740 1.00000 0.01077 O9 0.14890 0.35820 -0.25040 1.00000 0.01039 O10a 0.25000 0.25000 0.13320 1.00000 0.02406 O10b -0.25000 -0.25000 -0.35580 1.00000 0.02406 O11a -0.00590 0.06070 0.13670 1.00000 0.00912 O11b -0.49430 0.06340 0.36350 1.00000 0.01013 CaX*4b 0.25000 0.25000 -0.14690 0.25300 0.00887 MnY*3a 0.25000 0.25000 0.54700 0.25300 0.02786 CaX*4a 0.25000 0.25000 0.64700 0.74700 0.01279 MnY*3a 0.25000 0.25000 -0.04410 0.74700 0.01482 O12a 0.14300 0.29200 0.21400 0.06000 0.01001 O12b 0.16100 0.22700 0.29300 0.04000 0.01001 BT2 -0.25300 -0.22200 -0.22800 0.12000 0.01001