data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Galuskin E V' 'Galuskina I O' 'Stadnicka K' 'Armbruster T' 'Kozanecki M' _journal_name_full 'The Canadian Mineralogist' _journal_volume 45 _journal_year 2007 _journal_page_first 239 _journal_page_last 248 _publ_section_title ; The crystal structure of Si-deficient, OH-substituted, boron-bearing vesuvianite from the Wiluy River, Sakha-Yakutia, Russia ; _database_code_amcsd 0006135 _chemical_compound_source 'Wiluy River, Sakha-Yakutia, Russia' _chemical_formula_sum 'Ca19 Al8.318 Mg4.154 Fe.422 Mn.106 B.484 Si16.232 O77.82 Cl.18 H12.672' _cell_length_a 15.678 _cell_length_b 15.678 _cell_length_c 11.828 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2907.319 _exptl_crystal_density_diffrn 3.246 _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 0.01807 CaX2 0.68891 0.04439 0.87814 1.00000 0.01699 CaX3 0.40049 0.18009 0.60724 1.00000 0.02965 CaX*4 0.75000 -0.25000 0.85351 0.50000 0.01690 AlY*1 0.75000 -0.25000 0.95483 0.15700 0.03170 MgY*1 0.75000 -0.25000 0.95483 0.07900 0.03170 FeY*1 0.75000 -0.25000 0.95483 0.21100 0.03170 MnY*1 0.75000 -0.25000 0.95483 0.05300 0.03170 AlY2 0.50000 0.00000 0.50000 0.66700 0.01617 MgY2 0.50000 0.00000 0.50000 0.33300 0.01617 AlY3 0.61234 0.38005 0.87360 0.66700 0.01545 MgY3 0.61234 0.38005 0.87360 0.33300 0.01545 BT1 0.44360 0.05640 0.75000 0.06700 0.05000 BT2 0.25000 0.25000 0.75000 0.21600 0.05000 SiZ1 0.75000 0.25000 1.00000 0.74800 0.01093 SiZ2 0.54229 0.18060 0.87209 0.84200 0.01283 SiZ3 0.65065 -0.08408 0.63561 1.00000 0.01705 O1 0.72007 0.32942 0.91234 0.74800 0.02004 O-H1 0.72007 0.32942 0.91234 0.25200 0.02004 O2 0.61819 0.15945 0.77901 0.84200 0.01998 O-H2 0.61819 0.15945 0.77901 0.15800 0.01998 O3 0.54820 0.27829 0.92458 0.84200 0.02002 O-H3 0.54820 0.27829 0.92458 0.15800 0.02002 O4 0.56310 0.10551 0.97153 0.84200 0.01973 O-H4 0.56310 0.10551 0.97153 0.15800 0.01973 O5 0.67020 0.01257 0.67890 1.00000 0.01902 O6 0.72558 -0.12034 0.55705 1.00000 0.02455 O7 0.44543 0.17227 0.82196 0.84200 0.03679 O-H7 0.44543 0.17227 0.82196 0.15800 0.03679 O8 0.59180 -0.06063 0.93132 1.00000 0.01796 O9 0.64567 -0.14567 0.75000 1.00000 0.02038 O10 0.25000 0.25000 0.64874 0.91000 0.06720 Cl10 0.25000 0.25000 0.64874 0.09000 0.06720 O11 0.43760 -0.00323 0.86201 1.00000 0.02173 H 0.47020 0.00640 0.80980 0.70000 0.05000 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 0.02298 0.01571 0.01553 0.00000 0.00000 0.00000 CaX2 0.01541 0.01942 0.01615 -0.00147 0.00182 0.00096 CaX3 0.02418 0.02343 0.04135 -0.00186 0.01190 -0.00296 CaX'4 0.01440 0.01440 0.02190 0.00000 0.00000 0.00000 AlY'1 0.02160 0.02160 0.05190 0.00000 0.00000 0.00000 MgY'1 0.02160 0.02160 0.05190 0.00000 0.00000 0.00000 FeY'1 0.02160 0.02160 0.05190 0.00000 0.00000 0.00000 MnY'1 0.02160 0.02160 0.05190 0.00000 0.00000 0.00000 AlY2 0.01591 0.01484 0.01776 -0.00044 -0.00177 0.00030 MgY2 0.01591 0.01484 0.01776 -0.00044 -0.00177 0.00030 AlY3 0.01528 0.01629 0.01478 0.00059 0.00204 -0.00107 MgY3 0.01528 0.01629 0.01478 0.00059 0.00204 -0.00107 SiZ1 0.01080 0.01080 0.01110 0.00000 0.00000 0.00000 SiZ2 0.01434 0.01176 0.01238 0.00063 0.00153 0.00121 SiZ3 0.01509 0.01972 0.01632 -0.00160 -0.00068 0.00177 O1 0.01900 0.02080 0.02040 -0.00090 0.00170 -0.00450 O-H1 0.01900 0.02080 0.02040 -0.00090 0.00170 -0.00450 O2 0.01950 0.01920 0.02120 -0.00070 0.00030 0.00160 O-H2 0.01950 0.01920 0.02120 -0.00070 0.00030 0.00160 O3 0.02230 0.02120 0.01660 0.00230 0.00020 0.00190 O-H3 0.02230 0.02120 0.01660 0.00230 0.00020 0.00190 O4 0.02000 0.01910 0.02000 -0.00160 0.00260 -0.00200 O-H4 0.02000 0.01910 0.02000 -0.00160 0.00260 -0.00200 O5 0.01780 0.02330 0.01590 -0.00440 -0.00030 0.00040 O6 0.02100 0.03190 0.02080 0.00190 0.00290 0.00610 O7 0.03050 0.04320 0.03660 -0.00530 0.00010 0.00320 O-H7 0.03050 0.04320 0.03660 -0.00530 0.00010 0.00320 O8 0.01800 0.01800 0.01790 -0.00150 0.00230 -0.00060 O9 0.02200 0.02200 0.01720 -0.00070 0.00070 0.00070 O10 0.05080 0.05080 0.10010 0.00000 0.00000 0.00000 Cl10 0.05080 0.05080 0.10010 0.00000 0.00000 0.00000 O11 0.02210 0.02260 0.02050 0.00090 0.00080 0.00310