data_[Nd36Mg18Al3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6324]
_cell_length_b [11.6324]
_cell_length_c [14.9151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12Mg6Al]
_chemical_formula_sum '[Nd36 Mg18 Al3]'
_cell_volume [1747.8201]
_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  18  0.0325  0.8452  0.8149  1
  Nd  Nd1  18  0.0699  0.2126  0.4077  1
  Mg  Mg2  18  0.0446  0.5962  0.7014  1
  Al  Al3  3  0.0000  0.0000  0.0000  1
]