data_[Nd18Al21]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7902]
_cell_length_b [5.7902]
_cell_length_c [32.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd6Al7]
_chemical_formula_sum '[Nd18 Al21]'
_cell_volume [941.8273]
_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
[
  Nd  Nd0  6  0.0000  0.0000  0.1649  1.0
  Nd  Nd1  6  0.0000  0.0000  0.3526  1.0
  Nd  Nd2  6  0.0000  0.0000  0.4477  1.0
  Al  Al3  18  0.0057  0.5029  0.4040  1.0
  Al  Al4  3  0.0000  0.0000  0.0000  1.0
]