data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Galuskin E V' 'Armbruster T' 'Malsy A' 'Galuskina I O' 'Sitarz M' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 843 _journal_page_last 856 _publ_section_title ; Morphology, composition and structure of low-temperature P4/nnc high-fluorine vesuvianite whiskers from Polar Yakutia, Russia Sample: VES2 ; _database_code_amcsd 0005862 _chemical_compound_source 'Dokichan River, Tas-Khayakhtakh Mountains, Russia' _chemical_formula_sum 'Ca9.46 Na.04 Fe.62 Al5.2 Mg.516 Ti.164 Si8.948 O37.1 Cl.23 F1.674 H2.6' _cell_length_a 15.529 _cell_length_b 15.529 _cell_length_c 11.772 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2838.816 _exptl_crystal_density_diffrn 3.423 _symmetry_space_group_name_H-M 'P 4/n n c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,x,1/2-z' '1/2+y,-x,-z' '1/2-y,x,z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '1/2+y,1/2+x,1/2+z' '1/2-y,1/2-x,1/2-z' '-y,1/2+x,-z' 'y,1/2-x,z' '-x,1/2+y,1/2+z' 'x,1/2-y,1/2-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 CaX1 0.75000 0.25000 0.75000 1.00000 0.00963 CaX2 0.68884 0.04336 0.87960 1.00000 0.00836 CaX3 0.40146 0.17832 0.61405 1.00000 0.01267 CaX*4 0.75000 -0.25000 0.86270 0.46000 0.01735 NaX*4 0.75000 -0.25000 0.86270 0.04000 0.01735 FeY*1 0.75000 -0.25000 0.93770 0.50000 0.02470 AlY2 0.50000 0.00000 0.50000 1.00000 0.00760 AlY3 0.61260 0.37902 0.87360 0.80000 0.00633 FeY3 0.61260 0.37902 0.87360 0.03000 0.00633 MgY3 0.61260 0.37902 0.87360 0.12900 0.00633 TiY3 0.61260 0.37902 0.87360 0.04100 0.00633 SiZ1 0.75000 0.25000 0.00000 0.94800 0.00317 SiZ2 0.54095 0.18100 0.87120 1.00000 0.00659 SiZ3 0.65064 -0.08227 0.63500 1.00000 0.00760 O1 0.71970 0.32750 0.91470 1.00000 0.00874 O2 0.61690 0.15970 0.77830 1.00000 0.00925 O3 0.54970 0.27860 0.92370 1.00000 0.00811 O4 0.56220 0.10660 0.96990 1.00000 0.00823 O5 0.67020 0.01560 0.67830 1.00000 0.01064 O6 0.72890 -0.11720 0.55990 1.00000 0.01596 O7 0.44430 0.17450 0.82260 1.00000 0.00975 O8 0.59030 -0.06070 0.93450 1.00000 0.00836 O9 0.64310 -0.14310 0.75000 1.00000 0.01229 O10A 0.75000 -0.25000 0.10300 0.50000 0.02533 Cl10B 0.75000 -0.25000 0.16500 0.23000 0.02280 F10B 0.75000 -0.25000 0.16500 0.27400 0.02280 F11 0.43770 -0.00530 0.86400 0.35000 0.01026 O11 0.43770 -0.00530 0.86400 0.65000 0.01026 H11 0.43700 0.02200 0.79800 0.65000 0.05003 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 CaX1 0.01370 0.00840 0.00670 0.00000 0.00000 0.00000 CaX2 0.00710 0.01020 0.00780 -0.00080 0.00030 0.00000 CaX3 0.01130 0.01110 0.01570 -0.00400 0.00530 -0.00300 CaX'4 0.01100 0.01100 0.03100 0.00000 0.00000 0.00000 NaX'4 0.01100 0.01100 0.03100 0.00000 0.00000 0.00000 FeY'1 0.01100 0.01100 0.05200 0.00000 0.00000 0.00000 AlY2 0.00660 0.00660 0.00940 -0.00180 0.00080 0.00090 AlY3 0.00610 0.00710 0.00600 -0.00060 0.00110 0.00020 FeY3 0.00610 0.00710 0.00600 -0.00060 0.00110 0.00020 MgY3 0.00610 0.00710 0.00600 -0.00060 0.00110 0.00020 TiY3 0.00610 0.00710 0.00600 -0.00060 0.00110 0.00020 SiZ1 0.00370 0.00370 0.00200 0.00000 0.00000 0.00000 SiZ2 0.00610 0.00590 0.00760 0.00050 0.00030 0.00050 SiZ3 0.00620 0.00980 0.00690 -0.00020 0.00050 0.00050 O1 0.01100 0.00600 0.00900 0.00000 -0.00100 0.00000 O2 0.01100 0.00800 0.00900 0.00100 0.00000 0.00200 O3 0.00800 0.00800 0.00800 0.00100 0.00200 0.00100 O4 0.00900 0.00800 0.00800 0.00000 0.00100 0.00200 O5 0.01100 0.01200 0.00900 -0.00300 -0.00100 0.00000 O6 0.01200 0.02400 0.01200 0.00000 0.00200 0.00300 O7 0.00800 0.01100 0.01000 0.00100 0.00000 -0.00100 O8 0.00800 0.00800 0.00800 0.00100 -0.00100 -0.00100 O9 0.01400 0.01400 0.00800 -0.00100 -0.00200 -0.00200 O10A 0.01800 0.01800 0.04000 0.00000 0.00000 0.00000 Cl10B 0.00400 0.00400 0.05900 0.00000 0.00000 0.00000 F10B 0.00400 0.00400 0.05900 0.00000 0.00000 0.00000 F11 0.01100 0.01200 0.00700 0.00000 0.00000 0.00100 O11 0.01100 0.01200 0.00700 0.00000 0.00000 0.00100