data_[Ba4Hf6Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6497]
_cell_length_b [7.9293]
_cell_length_c [6.8959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Hf3Se8]
_chemical_formula_sum '[Ba4 Hf6 Se16]'
_cell_volume [815.4133]
_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  4  0.2410  0.5000  0.6738  1.0
  Hf  Hf1  4  0.0000  0.2611  0.0000  1.0
  Hf  Hf2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.0987  0.2365  0.3928  1.0
  Se  Se4  4  0.0990  0.0000  0.8948  1.0
  Se  Se5  4  0.1092  0.5000  0.9583  1.0
]