data_[Ba3Se6]
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 [P-62m]
_cell_length_a [8.7269]
_cell_length_b [8.7269]
_cell_length_c [5.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaSe2]
_chemical_formula_sum '[Ba3 Se6]'
_cell_volume [335.0325]
_cell_formula_units_Z [3]
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  0.3333  0.6667  0.0000  1
  Ba  Ba1  1  0.0000  0.0000  0.5000  1
  Se  Se2  3  0.0000  0.2812  0.0000  1
  Se  Se3  3  0.0000  0.3783  0.5000  1
]