data_[Ba4B4Se12]
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 [P2_1/c]
_cell_length_a [8.2107]
_cell_length_b [7.0986]
_cell_length_c [12.3611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaBSe3]
_chemical_formula_sum '[Ba4 B4 Se12]'
_cell_volume [577.1059]
_cell_formula_units_Z [4]
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  0.2268  0.2082  0.6434  1.0
  B  B1  4  0.3216  0.7203  0.0002  1.0
  Se  Se2  4  0.1633  0.5222  0.8710  1.0
  Se  Se3  4  0.2611  0.6942  0.6236  1.0
  Se  Se4  4  0.4317  0.1634  0.9772  1.0
]