data_[Hf4Ni8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1731]
_cell_length_b [3.7135]
_cell_length_c [6.8614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfNi2Se3]
_chemical_formula_sum '[Hf4 Ni8 Se12]'
_cell_volume [482.2575]
_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  0.1477  0.5000  0.0311  1.0
  Ni  Ni1  4  0.0490  0.0000  0.1495  1.0
  Ni  Ni2  4  0.2177  0.5000  0.4078  1.0
  Se  Se3  4  0.0753  0.0000  0.8173  1.0
  Se  Se4  4  0.0914  0.5000  0.3522  1.0
  Se  Se5  4  0.2490  0.5000  0.7758  1.0
]