data_[Nb16Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.2225]
_cell_length_b [13.2916]
_cell_length_c [5.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Nb2Al3]
_chemical_formula_sum '[Nb16 Al24]'
_cell_volume [660.2553]
_cell_formula_units_Z [8]
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
[
  Nb  Nb0  16  0.0630  0.1955  0.2452  1.0
  Al  Al1  16  0.0645  0.1121  0.7596  1.0
  Al  Al2  8  0.0000  0.0000  0.3610  1.0
]