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 563 _journal_page_last 569 _publ_section_title ; P4/n and P4nc long-ranged ordering in low-temperature vesuvianites Sample: from N'chwaning II mine, RSA ; _database_code_amcsd 0002419 _chemical_formula_sum 'Si18 Al12 Ca18.76 Na.24 O78 H9 Mn.852 Mg.148' _cell_length_a 15.487 _cell_length_b 15.487 _cell_length_c 11.764 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2821.562 _exptl_crystal_density_diffrn 3.406 _symmetry_space_group_name_H-M 'P 4 n c' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,1/2+z' '-y,x,z' '1/2+x,1/2-y,1/2+z' '-x,-y,z' '1/2+y,1/2+x,1/2+z' 'y,-x,z' '1/2-x,1/2+y,1/2+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 Si1 0.50000 0.00000 0.00020 1.00000 0.00836 Si2a 0.56994 0.20863 -0.12930 1.00000 0.00671 Si2b -0.70928 0.06815 0.12920 1.00000 0.00671 Si3a 0.40063 0.33032 -0.63400 1.00000 0.00697 Si3b 0.33580 0.40100 0.13600 1.00000 0.00697 Al1 0.25020 0.24820 0.50080 1.00000 0.00773 Al2a 0.36212 0.12802 -0.62630 1.00000 0.00722 Al2b -0.36191 0.13014 0.12690 1.00000 0.00722 Ca1 0.50000 0.00000 0.25070 0.88000 0.01013 Na1 0.50000 0.00000 0.25070 0.12000 0.01013 Ca2a 0.43951 0.20435 0.12082 1.00000 0.00937 Ca2b -0.43939 0.20737 -0.62028 1.00000 0.00937 Ca3a -0.56939 0.35056 -0.11110 1.00000 0.01440 Ca3b 0.85241 0.06941 0.10810 1.00000 0.01440 O1a 0.53200 0.07790 0.08600 1.00000 0.00849 O1b -0.53200 0.07770 -0.58530 1.00000 0.00849 O2a 0.59270 0.13250 -0.22150 1.00000 0.00925 O2b -0.63360 0.08910 0.22330 1.00000 0.00925 O3a 0.47200 0.20030 -0.07720 1.00000 0.00849 O3b -0.47050 0.20060 -0.42290 1.00000 0.00849 O4a 0.68840 0.14390 -0.52800 1.00000 0.00811 O4b -0.68660 0.14220 0.02990 1.00000 0.00811 O5a -0.42080 0.23680 0.17760 1.00000 0.00950 O5b 0.41870 0.23220 -0.67830 1.00000 0.00950 O6a 0.52220 0.37270 0.05730 1.00000 0.01317 O6b -0.52090 0.36470 -0.55960 1.00000 0.01317 O7a 0.19380 0.07700 0.17820 1.00000 0.01393 O7b -0.69390 -0.57760 -0.17850 1.00000 0.01393 O8a 0.66030 0.31100 -0.56630 1.00000 0.00861 O8b -0.65780 0.30990 0.06640 1.00000 0.00861 O9 0.39530 0.39390 0.25240 1.00000 0.01013 O10b 0.00000 0.00000 0.13360 1.00000 0.01520 H10b 0.00000 0.00000 0.22000 1.00000 0.03002 O10a 0.00000 0.00000 -0.63730 1.00000 0.01520 O11a 0.25530 0.18660 -0.63460 1.00000 0.00811 H11a 0.21100 0.19100 -0.70600 1.00000 0.03002 O11b -0.25550 0.18870 0.13760 1.00000 0.00811 H11b -0.25900 0.22000 0.20100 1.00000 0.03002 MnY*3a 0.50000 0.50000 0.06050 0.85200 0.00760 CaX*4a 0.50000 0.50000 0.35220 0.85200 0.01229 MgY*3b 0.00000 0.00000 -0.04800 0.14800 0.00494 CaX*4b 0.50000 0.50000 0.14800 0.14800 0.01241