data_[Li6Nd6Al16]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4593]
_cell_length_b [9.8682]
_cell_length_c [13.2767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li3Nd3Al8]
_chemical_formula_sum '[Li6 Nd6 Al16]'
_cell_volume [584.2484]
_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
[
  Li  Li0  4  0.0000  0.1956  0.0000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  4  0.0000  0.0000  0.2012  1.0
  Nd  Nd3  2  0.0000  0.0000  0.5000  1.0
  Al  Al4  8  0.0000  0.2798  0.3588  1.0
  Al  Al5  8  0.0000  0.3647  0.1568  1.0
]