data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Rucklidge J C' 'Kocman V' 'Whitlow S H' 'Gabe E J' _journal_name_full 'The Canadian Mineralogist' _journal_volume 13 _journal_year 1975 _journal_page_first 15 _journal_page_last 21 _publ_section_title ; The crystal structures of three Canadian vesuvianites Sample: #2 Bancroft ; _database_code_amcsd 0005101 _chemical_formula_sum 'Si9 Ca9.052 Na.54 Fe1.459 Al4.972 O39 H4' _cell_length_a 15.558 _cell_length_b 15.558 _cell_length_c 11.810 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2858.626 _exptl_crystal_density_diffrn 3.419 _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 Si1 -0.25000 0.25000 0.00000 1.00000 Si2 -0.18077 0.03960 0.87142 1.00000 Si3 -0.08349 -0.15075 0.36462 1.00000 Ca1 -0.25000 0.25000 0.25000 0.94000 Na1 -0.25000 0.25000 0.25000 0.06000 Ca2 -0.18907 0.04441 0.37936 0.94000 Na2 -0.18907 0.04441 0.37936 0.06000 Ca3 -0.10067 -0.17941 0.88598 0.94000 Na3 -0.10067 -0.17941 0.88598 0.06000 CaC -0.25000 -0.25000 0.14123 0.52400 FeB -0.25000 -0.25000 0.04521 0.43100 CaB -0.25000 -0.25000 0.04521 0.06800 Al -0.11095 0.12038 0.12775 0.74300 Fe -0.11095 0.12038 0.12775 0.25700 AlA 0.00000 0.00000 0.00000 1.00000 O1 -0.21967 0.17240 0.08474 1.00000 O2 -0.11603 0.15938 0.27942 1.00000 O3 -0.04876 0.22176 0.07560 1.00000 O4 -0.06110 0.10669 0.47051 1.00000 O5 -0.17054 0.01480 0.17936 1.00000 O6 -0.11913 -0.27181 0.05890 1.00000 O7 0.05680 0.17486 0.32239 1.00000 O8 -0.06083 -0.09074 0.06683 1.00000 O9 -0.14482 -0.14482 0.25000 1.00000 O10 -0.25000 -0.25000 0.86738 1.00000 O-H -0.00463 0.06174 0.13521 1.00000 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 Si1 0.00785 0.00785 0.00601 0.00000 0.00000 0.00000 Si2 0.00711 0.00760 0.00671 0.00012 -0.00009 0.00028 Si3 0.01189 0.00527 0.00650 0.00000 -0.00028 -0.00065 Ca1 0.02477 0.01570 0.01343 0.00000 0.00000 0.00000 Na1 0.02477 0.01570 0.01343 0.00000 0.00000 0.00000 Ca2 0.00871 0.01140 0.00813 0.00061 -0.00047 0.00019 Na2 0.00871 0.01140 0.00813 0.00061 -0.00047 0.00019 Ca3 0.01116 0.01042 0.01915 0.00135 -0.00503 0.00289 Na3 0.01116 0.01042 0.01915 0.00135 -0.00503 0.00289 CaC 0.01067 0.01067 0.02706 0.00000 0.00000 0.00000 FeB 0.00392 0.00392 0.05010 0.00000 0.00000 0.00000 CaB 0.00392 0.00392 0.05010 0.00000 0.00000 0.00000 Al 0.00809 0.00699 0.00537 -0.00147 0.00140 -0.00074 Fe 0.00809 0.00699 0.00537 -0.00147 0.00140 -0.00074 AlA 0.00233 0.00196 0.00530 0.00123 0.00037 0.00056 O1 0.01067 0.00993 0.01010 -0.00025 0.00037 0.00316 O2 0.01153 0.01104 0.00989 -0.00258 -0.00121 0.00112 O3 0.01251 0.00736 0.00671 0.00172 0.00112 0.00065 O4 0.00956 0.00932 0.00770 0.00135 -0.00168 0.00065 O5 0.01055 0.01361 0.01032 0.00282 0.00214 0.00233 O6 0.02072 0.01104 0.01307 0.00368 0.00223 0.00484 O7 0.01067 0.01386 0.01321 0.00147 0.00065 -0.00149 O8 0.00785 0.00920 0.01237 0.00000 0.00205 0.00121 O9 0.01484 0.01484 0.00629 0.00270 0.00009 -0.00009 O10 0.01410 0.01410 0.02311 0.00000 0.00000 0.00000 O-H 0.01042 0.00993 0.00749 -0.00025 -0.00065 -0.00102