data_[Ba3Li51Nd3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.2075]
_cell_length_b [10.2075]
_cell_length_c [14.8969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaLi17Nd]
_chemical_formula_sum '[Ba3 Li51 Nd3]'
_cell_volume [1344.2154]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.6459  1
  Li  Li1  18  0.0088  0.2969  0.0011  1
  Li  Li2  9  0.0047  0.5024  0.1483  1
  Li  Li3  9  0.0204  0.5102  0.8496  1
  Li  Li4  9  0.1671  0.3341  0.8345  1
  Li  Li5  3  0.0000  0.0000  0.0997  1
  Li  Li6  3  0.0000  0.0000  0.9080  1
  Nd  Nd7  3  0.0000  0.0000  0.3425  1
]