data_[Nd2Al12Cu6]
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 [P2_1/m]
_cell_length_a [9.0115]
_cell_length_b [4.0486]
_cell_length_c [9.8114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(Al2Cu)3]
_chemical_formula_sum '[Nd2 Al12 Cu6]'
_cell_volume [354.9127]
_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
[
  Nd  Nd0  2  0.0205  0.7500  0.2009  1
  Al  Al1  2  0.1021  0.2500  0.4689  1
  Al  Al2  2  0.2056  0.7500  0.9428  1
  Al  Al3  2  0.2070  0.7500  0.6719  1
  Al  Al4  2  0.3666  0.7500  0.2112  1
  Al  Al5  2  0.4149  0.2500  0.5734  1
  Al  Al6  2  0.4961  0.7500  0.9036  1
  Cu  Cu7  2  0.2322  0.2500  0.0842  1
  Cu  Cu8  2  0.2978  0.7500  0.4466  1
  Cu  Cu9  2  0.3448  0.2500  0.8281  1
]