data_[Nd12Al12Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5688]
_cell_length_b [10.4155]
_cell_length_c [15.0518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd3Al3Cu2]
_chemical_formula_sum '[Nd12 Al12 Cu8]'
_cell_volume [716.2637]
_cell_formula_units_Z [4]
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
[
  Nd  Nd0  8  0.0000  0.0981  0.6112  1.0
  Nd  Nd1  4  0.0000  0.3926  0.7500  1.0
  Al  Al2  8  0.0000  0.3800  0.5355  1.0
  Al  Al3  4  0.0000  0.3086  0.2500  1.0
  Cu  Cu4  8  0.0000  0.1999  0.0967  1.0
]