data_global _chemical_name_mineral 'Nagashimalite' loop_ _publ_author_name 'Matsubara S' _journal_name_full 'Mineralogical Journal' _journal_volume 10 _journal_year 1980 _journal_page_first 131 _journal_page_last 142 _publ_section_title ; The crystal structure of nagashimalite, Ba4(V(3+),Ti)4[(O,OH)2|Cl|Si8B2O27] ; _database_code_amcsd 0014423 _chemical_compound_source 'Mogurazawa mine, Kirya City, Gumma Prefecture, Japan' _chemical_formula_sum 'Ba4 (V3.44 Ti.56) Si8 B2 O29 Cl H.44' _cell_length_a 13.937 _cell_length_b 12.122 _cell_length_c 7.116 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1202.208 _exptl_crystal_density_diffrn 4.137 _symmetry_space_group_name_H-M 'P m m n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,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 Ba1 0.25000 0.75000 0.23920 1.00000 0.01292 Ba2 0.25000 0.25000 0.47300 1.00000 0.03774 Ba3 0.47550 0.25000 0.00600 1.00000 0.01026 V 0.49950 0.12810 0.52040 0.86000 0.00545 Ti1 0.49950 0.12810 0.52040 0.14000 0.00545 Si1 0.36650 0.01170 0.20560 1.00000 0.00481 Si2 0.64440 0.02560 0.20740 1.00000 0.00456 B 0.34180 0.75000 0.72010 1.00000 0.00355 O1 0.25000 -0.00450 0.22290 1.00000 0.01127 O2 0.75000 0.97980 0.26790 1.00000 0.00925 O3 0.57610 0.25000 0.41090 1.00000 0.00823 O4 0.57060 0.75000 0.35850 0.78000 0.01026 O-H4 0.57060 0.75000 0.35850 0.22000 0.01026 O5 0.60990 0.96100 0.01820 1.00000 0.00937 O6 0.40290 0.12110 0.31200 1.00000 0.00823 O7 0.41010 0.89290 0.26290 1.00000 0.00760 O8 0.64790 0.15440 0.14890 1.00000 0.00659 O9 0.57260 0.00500 0.37760 1.00000 0.00735 O10 0.25000 0.75000 0.62350 1.00000 0.00849 Cl1 0.25000 0.25000 0.98580 1.00000 0.02280 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 Ba1 0.01161 0.00811 0.01901 0.00000 0.00000 0.00000 Ba2 0.02273 0.02464 0.06575 0.00000 0.00000 0.00000 Ba3 0.01132 0.00811 0.01147 0.00000 -0.00090 0.00000 V 0.00571 0.00543 0.00513 -0.00120 -0.00136 0.00087 Ti1 0.00571 0.00543 0.00513 -0.00120 -0.00136 0.00087 Si1 0.00512 0.00476 0.00480 -0.00043 -0.00055 0.00044 Si2 0.00512 0.00447 0.00410 -0.00009 0.00005 -0.00035 O1 0.00522 0.01385 0.01501 0.00000 0.00000 0.00376 O2 0.00512 0.01042 0.01219 0.00000 0.00000 0.00647 O3 0.00964 0.00588 0.00913 0.00000 0.00216 0.00000 O4 0.00600 0.01794 0.00685 0.00000 -0.00080 0.00000 O-H4 0.00600 0.01794 0.00685 0.00000 -0.00080 0.00000 O5 0.01230 0.00841 0.00744 -0.00248 0.00191 -0.00061 O6 0.01289 0.00447 0.00736 -0.00103 -0.00347 -0.00087 O7 0.01023 0.00588 0.00662 0.00094 -0.00357 0.00118 O8 0.00974 0.00439 0.00572 -0.00043 -0.00100 0.00083 O9 0.00895 0.00737 0.00554 -0.00060 0.00317 -0.00017 O10 0.00758 0.01422 0.00364 0.00000 0.00000 0.00000 Cl1 0.01269 0.02017 0.03556 0.00000 0.00000 0.00000