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: VES4 ; _database_code_amcsd 0005863 _chemical_compound_source 'Dokichan River, Tas-Khayakhtakh Mountains, Russia' _chemical_formula_sum 'Ca9.46 Na.04 Fe.552 Al5.428 Mg.432 Ti.092 Si8.959 O37.1 Cl.2 F1.65 H2.6' _cell_length_a 15.513 _cell_length_b 15.513 _cell_length_c 11.778 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2834.413 _exptl_crystal_density_diffrn 3.418 _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 0.00887 CaX2 0.68867 0.04317 0.87948 1.00000 0.00811 CaX3 0.40109 0.17846 0.61392 1.00000 0.01178 CaX*4 0.75000 -0.25000 0.86450 0.46000 0.01963 NaX*4 0.75000 -0.25000 0.86450 0.04000 0.01963 FeY*1 0.75000 -0.25000 0.93780 0.50000 0.02026 AlY2 0.50000 0.00000 0.50000 1.00000 ? AlY3 0.61268 0.37910 0.87360 0.85700 0.00659 FeY3 0.61268 0.37910 0.87360 0.01300 0.00659 MgY3 0.61268 0.37910 0.87360 0.10800 0.00659 TiY3 0.61268 0.37910 0.87360 0.02300 0.00659 SiZ1 0.75000 0.25000 0.00000 0.95900 0.00342 SiZ2 0.54102 0.18107 0.87120 1.00000 0.00595 SiZ3 0.65053 -0.08210 0.63460 1.00000 0.00735 O1 0.71960 0.32750 0.91470 1.00000 0.00735 O2 0.61730 0.15930 0.77880 1.00000 0.00836 O3 0.54970 0.27890 0.92340 1.00000 0.00722 O4 0.56260 0.10650 0.96980 1.00000 0.00659 O5 0.66990 0.01590 0.67730 1.00000 0.01001 O6 0.72930 -0.11710 0.55940 1.00000 0.01418 O7 0.44410 0.17460 0.82260 1.00000 0.00937 O8 0.59070 -0.06090 0.93460 1.00000 0.00735 O9 0.64250 -0.14250 0.75000 1.00000 0.01254 O10A 0.75000 -0.25000 0.11100 0.50000 0.00760 Cl10B 0.75000 -0.25000 0.16580 0.20000 0.01900 F10B 0.75000 -0.25000 0.16580 0.25000 0.01900 F11 0.43780 -0.00560 0.86370 0.35000 0.00988 O11 0.43780 -0.00560 0.86370 0.65000 0.00988 H11 0.43300 0.01900 0.79700 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 0.01090 0.00900 0.00690 0.00000 0.00000 0.00000 CaX2 0.00720 0.01020 0.00710 -0.00020 0.00050 0.00060 CaX3 0.01180 0.00970 0.01390 -0.00430 0.00450 -0.00220 CaX'4 0.00700 0.00700 0.04400 0.00000 0.00000 0.00000 NaX'4 0.00700 0.00700 0.04400 0.00000 0.00000 0.00000 FeY'1 0.00700 0.00700 0.04700 0.00000 0.00000 0.00000 AlY2 0.00580 0.00560 0.00830 -0.00180 -0.00110 0.00170 AlY3 0.00660 0.00560 0.00430 0.00010 0.00090 -0.00110 FeY3 0.00660 0.00560 0.00430 0.00010 0.00090 -0.00110 MgY3 0.00660 0.00560 0.00430 0.00010 0.00090 -0.00110 TiY3 0.00660 0.00560 0.00430 0.00010 0.00090 -0.00110 SiZ1 0.00430 0.00430 0.00200 0.00000 0.00000 0.00000 SiZ2 0.00630 0.00600 0.00560 0.00000 0.00090 0.00020 SiZ3 0.00610 0.00960 0.00610 0.00020 -0.00050 0.00060 O1 0.01000 0.00600 0.00600 0.00100 0.00000 0.00000 O2 0.00900 0.00900 0.00700 -0.00100 0.00200 0.00100 O3 0.00900 0.00800 0.00500 0.00000 -0.00100 0.00000 O4 0.01000 0.00500 0.00500 0.00000 0.00200 0.00100 O5 0.01000 0.01300 0.00800 -0.00400 -0.00200 -0.00100 O6 0.01000 0.02300 0.00900 0.00300 0.00300 0.00100 O7 0.00900 0.00900 0.00900 -0.00100 0.00000 -0.00300 O8 0.00600 0.00900 0.00700 0.00300 0.00000 -0.00100 O9 0.01600 0.01600 0.00500 0.00000 0.00000 0.00000 O10A 0.00300 0.00300 0.01600 0.00000 0.00000 0.00000 O11 0.01100 0.01000 0.00800 0.00100 0.00000 0.00000