data_[Li6Nd6Cu45]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.6192]
_cell_length_b [8.6192]
_cell_length_c [12.5756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Nd2Cu15]
_chemical_formula_sum '[Li6 Nd6 Cu45]'
_cell_volume [809.0920]
_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  6  0.0000  0.0000  0.0934  1.0
  Nd  Nd1  6  0.0000  0.0000  0.3453  1.0
  Cu  Cu2  18  0.0000  0.2999  0.0000  1.0
  Cu  Cu3  18  0.0000  0.5000  0.8432  1.0
  Cu  Cu4  9  0.0000  0.5000  0.5000  1.0
]