data_[Nd4Al4Ni20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9621]
_cell_length_b [4.8696]
_cell_length_c [10.0924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdAlNi5]
_chemical_formula_sum '[Nd4 Al4 Ni20]'
_cell_volume [391.3073]
_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
[
  Nd  Nd0  4  0.2468  0.2500  0.0575  1
  Al  Al1  4  0.1435  0.7500  0.8573  1
  Ni  Ni2  8  0.0656  0.0053  0.3053  1
  Ni  Ni3  4  0.0526  0.7500  0.0958  1
  Ni  Ni4  4  0.0962  0.2500  0.5160  1
  Ni  Ni5  4  0.1858  0.2500  0.7510  1
]