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: VES1 ; _database_code_amcsd 0005861 _chemical_compound_source 'Dokichan River, Tas-Khayakhtakh Mountains, Russia' _chemical_formula_sum 'Ca9.46 Na.04 Fe.664 Al5.032 Mg.62 Ti.216 Si8.955 O37.344 Cl.216 F1.44 H2.844' _cell_length_a 15.536 _cell_length_b 15.536 _cell_length_c 11.781 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2843.548 _exptl_crystal_density_diffrn 3.422 _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 0.00925 CaX2 0.68911 0.04353 0.87969 1.00000 0.00814 CaX3 0.40087 0.17881 0.61380 1.00000 0.01269 CaX4 0.75000 -0.25000 0.86120 0.46000 0.01292 NaX4 0.75000 -0.25000 0.86120 0.04000 0.01292 FeY1 0.75000 -0.25000 0.94100 0.50000 0.02381 AlY2 0.50000 0.00000 0.50000 1.00000 0.00697 AlY3 0.61247 0.37918 0.87343 0.75000 0.00684 FeY3 0.61247 0.37918 0.87343 0.04100 0.00684 MgY3 0.61247 0.37918 0.87343 0.15500 0.00684 TiY3 0.61247 0.37918 0.87343 0.05400 0.00684 SiZ1 0.75000 0.25000 0.00000 0.95500 0.00456 SiZ2 0.54086 0.18095 0.87130 1.00000 0.00633 SiZ3 0.65062 -0.08243 0.63537 1.00000 0.00747 O1 0.71960 0.32750 0.91430 1.00000 0.00849 O2 0.61710 0.15970 0.77910 1.00000 0.00912 O3 0.54950 0.27850 0.92400 1.00000 0.00773 O4 0.56230 0.10660 0.97030 1.00000 0.00823 O5 0.67000 0.01570 0.67870 1.00000 0.01001 O6 0.72890 -0.11670 0.55930 1.00000 0.01456 O7 0.44400 0.17430 0.82250 1.00000 0.01064 O8 0.59060 -0.06090 0.93370 1.00000 0.00899 O9 0.64360 -0.14360 0.75000 1.00000 0.01140 O10A 0.75000 -0.25000 0.11100 0.50000 0.03420 Cl10B 0.75000 -0.25000 0.16330 0.21600 0.03673 F10B 0.75000 -0.25000 0.16330 0.28400 0.03673 F11 0.43740 -0.00510 0.86430 0.28900 0.01026 O11 0.43740 -0.00510 0.86430 0.71100 0.01026 H11 0.45700 0.01300 0.80900 0.71100 0.05003 AlT1 0.44000 0.06000 0.75000 0.01600 0.01001 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 0.01270 0.00940 0.00550 0.00000 0.00000 0.00000 CaX2 0.00730 0.01020 0.00690 -0.00110 0.00080 0.00030 CaX3 0.01170 0.01110 0.01530 -0.00330 0.00460 -0.00280 CaX4 0.00940 0.00940 0.02000 0.00000 0.00000 0.00000 NaX4 0.00940 0.00940 0.02000 0.00000 0.00000 0.00000 FeY1 0.00890 0.00890 0.05400 0.00000 0.00000 0.00000 AlY2 0.00660 0.00600 0.00820 -0.00070 -0.00060 0.00080 AlY3 0.00750 0.00710 0.00590 -0.00030 0.00070 0.00000 FeY3 0.00750 0.00710 0.00590 -0.00030 0.00070 0.00000 MgY3 0.00750 0.00710 0.00590 -0.00030 0.00070 0.00000 TiY3 0.00750 0.00710 0.00590 -0.00030 0.00070 0.00000 SiZ1 0.00540 0.00540 0.00290 0.00000 0.00000 0.00000 SiZ2 0.00720 0.00630 0.00560 0.00000 0.00050 0.00020 SiZ3 0.00590 0.01040 0.00590 -0.00050 -0.00010 -0.00050 O1 0.01130 0.00730 0.00700 -0.00010 0.00020 -0.00020 O2 0.00900 0.00910 0.00920 -0.00020 0.00180 0.00100 O3 0.00860 0.00770 0.00690 0.00010 -0.00010 0.00030 O4 0.00960 0.00710 0.00800 -0.00020 0.00160 0.00080 O5 0.00870 0.01260 0.00880 -0.00300 -0.00080 -0.00090 O6 0.01140 0.02300 0.00990 0.00340 0.00250 0.00210 O7 0.00880 0.01200 0.01110 -0.00100 -0.00120 0.00100 O8 0.00930 0.00860 0.00910 -0.00020 0.00170 -0.00190 O9 0.01360 0.01360 0.00700 0.00200 0.00050 0.00050 O10A 0.02500 0.02500 0.05400 0.00000 0.00000 0.00000 Cl10B 0.01000 0.01000 0.09100 0.00000 0.00000 0.00000 F10B 0.01000 0.01000 0.09100 0.00000 0.00000 0.00000 F11 0.01200 0.01000 0.00890 0.00000 0.00050 0.00160 O11 0.01200 0.01000 0.00890 0.00000 0.00050 0.00160