data_[Nb20Al10]
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 [P4_2/mnm]
_cell_length_a [9.9839]
_cell_length_b [9.9839]
_cell_length_c [5.1939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Nb2Al]
_chemical_formula_sum '[Nb20 Al10]'
_cell_volume [517.7205]
_cell_formula_units_Z [10]
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  8  0.0353  0.6280  0.5000  1
  Nb  Nb1  8  0.1815  0.1815  0.2522  1
  Nb  Nb2  4  0.1035  0.8965  0.5000  1
  Al  Al3  8  0.0670  0.7384  0.0000  1
  Al  Al4  2  0.0000  0.0000  0.0000  1
]