data_[Hf24Ni8]
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
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [10.5568]
_cell_length_b [10.5568]
_cell_length_c [5.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Hf3Ni]
_chemical_formula_sum '[Hf24 Ni8]'
_cell_volume [608.5791]
_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  8  0.0000  0.3570  0.5000  1.0
  Hf  Hf1  8  0.0966  0.0966  0.7242  1.0
  Hf  Hf2  8  0.2012  0.7988  0.7617  1.0
  Ni  Ni3  8  0.0000  0.2914  0.0000  1.0
]