data_[Hf8Se16]
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 [Cmm2]
_cell_length_a [10.6005]
_cell_length_b [14.4065]
_cell_length_c [19.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [HfSe2]
_chemical_formula_sum '[Hf8 Se16]'
_cell_volume [2986.3954]
_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  0.2306  0.5000  0.5020  1
  Hf  Hf1  2  0.0000  0.0000  0.5991  1
  Hf  Hf2  2  0.0000  0.5000  0.4074  1
  Se  Se3  8  0.1737  0.3704  0.4219  1
  Se  Se4  4  0.2183  0.0000  0.6403  1
  Se  Se5  2  0.0000  0.0000  0.4737  1
  Se  Se6  2  0.0000  0.5000  0.5477  1
]