data_[Ba2B2Se8]
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 [P-1]
_cell_length_a [6.5586]
_cell_length_b [6.7932]
_cell_length_c [8.5085]
_cell_angle_alpha [82.3866]
_cell_angle_beta [83.5704]
_cell_angle_gamma [88.3811]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaBSe4]
_chemical_formula_sum '[Ba2 B2 Se8]'
_cell_volume [373.3455]
_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  2  0.2524  0.2725  0.9611  1
  B  B1  1  0.0000  0.0000  0.5000  1
  B  B2  1  0.5000  0.5000  0.5000  1
  Se  Se3  2  0.2375  0.4278  0.5683  1
  Se  Se4  2  0.2408  0.0240  0.3723  1
  Se  Se5  2  0.2429  0.6744  0.1817  1
  Se  Se6  2  0.2668  0.7882  0.9012  1
]