data_[Ba4B2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.9526]
_cell_length_b [6.9526]
_cell_length_c [9.5361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ba2BSe5]
_chemical_formula_sum '[Ba4 B2 Se10]'
_cell_volume [460.9671]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ba  Ba0  4  0.0000  0.5000  0.2357  1
  B  B1  2  0.0000  0.0000  0.0611  1
  Se  Se2  8  0.2109  0.2109  0.9783  1
  Se  Se3  2  0.0000  0.0000  0.2770  1
]