data_[Hf2Sc4Ni18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7993]
_cell_length_b [4.7993]
_cell_length_c [15.8518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HfSc2Ni9]
_chemical_formula_sum '[Hf2 Sc4 Ni18]'
_cell_volume [316.1966]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.7500  1
  Sc  Sc1  4  0.3333  0.6667  0.5416  1
  Ni  Ni2  12  0.1676  0.3352  0.1247  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  Ni  Ni4  2  0.0000  0.0000  0.2500  1
  Ni  Ni5  2  0.3333  0.6667  0.2500  1
]