data_[Li4Nd4Ni20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9729]
_cell_length_b [4.9010]
_cell_length_c [10.1284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiNdNi5]
_chemical_formula_sum '[Li4 Nd4 Ni20]'
_cell_volume [395.7669]
_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
[
  Li  Li0  4  0.1358  0.7500  0.8545  1
  Nd  Nd1  4  0.2406  0.2500  0.0592  1
  Ni  Ni2  8  0.0713  0.0014  0.3147  1
  Ni  Ni3  4  0.0623  0.7500  0.1086  1
  Ni  Ni4  4  0.0948  0.2500  0.5180  1
  Ni  Ni5  4  0.1812  0.2500  0.7493  1
]