data_[Ba12Se4]
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 [P6_3/mmc]
_cell_length_a [7.8971]
_cell_length_b [7.8971]
_cell_length_c [11.9072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3Se]
_chemical_formula_sum '[Ba12 Se4]'
_cell_volume [643.0902]
_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  6  0.0000  0.5000  0.0000  1
  Ba  Ba1  6  0.1546  0.3092  0.7500  1
  Se  Se2  2  0.0000  0.0000  0.0000  1
  Se  Se3  2  0.3333  0.6667  0.2500  1
]