data_[Hf8Sb8Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7352]
_cell_length_b [5.7943]
_cell_length_c [11.9111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hf2Sb2Se]
_chemical_formula_sum '[Hf8 Sb8 Se4]'
_cell_volume [533.8529]
_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
[
  Hf  Hf0  4  0.0926  0.2500  0.7521  1
  Hf  Hf1  4  0.1374  0.2500  0.0759  1
  Sb  Sb2  4  0.0935  0.7500  0.7410  1
  Sb  Sb3  4  0.1697  0.7500  0.0635  1
  Se  Se4  4  0.1540  0.7500  0.4013  1
]