data_[Li3Nd6Ni48]
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 [R3m]
_cell_length_a [8.3871]
_cell_length_b [8.3871]
_cell_length_c [12.1189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li(NdNi8)2]
_chemical_formula_sum '[Li3 Nd6 Ni48]'
_cell_volume [738.2748]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0936  1
  Nd  Nd1  3  0.0000  0.0000  0.3423  1
  Nd  Nd2  3  0.0000  0.0000  0.6600  1
  Ni  Ni3  18  0.0002  0.2934  0.0000  1
  Ni  Ni4  9  0.0017  0.5008  0.8441  1
  Ni  Ni5  9  0.0043  0.5022  0.5001  1
  Ni  Ni6  9  0.1681  0.3362  0.4892  1
  Ni  Ni7  3  0.0000  0.0000  0.9037  1
]