data_[Ba8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.2681]
_cell_length_b [6.2681]
_cell_length_c [16.9853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Ba2Se3]
_chemical_formula_sum '[Ba8 Se12]'
_cell_volume [667.3297]
_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  0.0000  0.0000  0.5540  1.0
  Ba  Ba1  4  0.0000  0.0000  0.9540  1.0
  Se  Se2  8  0.0000  0.3071  0.3890  1.0
  Se  Se3  4  0.0000  0.0000  0.7511  1.0
]