data_[Nd9Hf3Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5854]
_cell_length_b [5.5854]
_cell_length_c [27.4194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nd3HfAl8]
_chemical_formula_sum '[Nd9 Hf3 Al24]'
_cell_volume [740.7864]
_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  3  0.0000  0.0000  0.3748  1
  Nd  Nd1  3  0.0000  0.0000  0.5004  1
  Nd  Nd2  3  0.0000  0.0000  0.9994  1
  Hf  Hf3  3  0.0000  0.0000  0.8748  1
  Al  Al4  9  0.0025  0.5012  0.4402  1
  Al  Al5  9  0.1672  0.3344  0.2683  1
  Al  Al6  3  0.0000  0.0000  0.1880  1
  Al  Al7  3  0.0000  0.0000  0.6870  1
]