data_[Hf16Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [15.1359]
_cell_length_b [3.5319]
_cell_length_c [9.8887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Se]
_chemical_formula_sum '[Hf16 Se8]'
_cell_volume [528.6350]
_cell_formula_units_Z [8]
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
[
  Hf  Hf0  4  0.0868  0.0000  0.5794  1.0
  Hf  Hf1  4  0.0868  0.5000  0.3258  1.0
  Hf  Hf2  4  0.2182  0.0000  0.8757  1.0
  Hf  Hf3  4  0.2483  0.5000  0.6237  1.0
  Se  Se4  4  0.0867  0.5000  0.7942  1.0
  Se  Se5  4  0.1406  0.0000  0.1280  1.0
]