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