data_[Li9Nd6Ga3Cu36]
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
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7079]
_cell_length_b [8.7079]
_cell_length_c [12.5601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Nd2GaCu12]
_chemical_formula_sum '[Li9 Nd6 Ga3 Cu36]'
_cell_volume [824.8107]
_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  9  0.0000  0.5000  0.5000  1
  Nd  Nd1  6  0.0000  0.0000  0.2763  1
  Ga  Ga2  3  0.0000  0.0000  0.0000  1
  Cu  Cu3  18  0.0239  0.5119  0.7129  1
  Cu  Cu4  18  0.0555  0.5278  0.0998  1
]