# generated using pymatgen
data_Nb3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06616381
_cell_length_b   5.12400772
_cell_length_c   46.19218697
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Al
_chemical_formula_sum   'Nb24 Al8'
_cell_volume   1199.10586725
_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  Nb1  1  0.744649  0.500200  0.299821  1
  Nb  Nb2  1  0.267174  0.500200  0.299821  1
  Nb  Nb3  1  1.005912  0.750218  0.352655  1
  Nb  Nb4  1  1.005912  0.250182  0.352655  1
  Nb  Nb5  1  0.505912  0.000200  0.323236  1
  Nb  Nb6  1  0.505912  0.000200  0.378861  1
  Nb  Nb7  1  0.756195  0.500200  0.408777  1
  Nb  Nb8  1  0.255628  0.500200  0.408777  1
  Nb  Nb9  1  1.005912  0.751714  0.464361  1
  Nb  Nb10  1  1.005912  0.248687  0.464361  1
  Nb  Nb11  1  0.505912  0.000200  0.435914  1
  Nb  Nb12  1  0.505912  0.000200  0.491912  1
  Nb  Nb13  1  0.755649  0.500200  0.520194  1
  Nb  Nb14  1  0.256174  0.500200  0.520194  1
  Nb  Nb15  1  1.005912  0.750234  0.576081  1
  Nb  Nb16  1  1.005912  0.250167  0.576081  1
  Nb  Nb17  1  0.505912  0.000200  0.548088  1
  Nb  Nb18  1  0.505912  0.000200  0.603448  1
  Nb  Nb19  1  0.757650  0.500200  0.632159  1
  Nb  Nb20  1  0.254173  0.500200  0.632159  1
  Nb  Nb21  1  1.005912  0.762048  0.687806  1
  Nb  Nb22  1  1.005912  0.238353  0.687806  1
  Nb  Nb23  1  0.505912  0.000200  0.660473  1
  Nb  Nb24  1  0.505912  0.000200  0.711524  1
  Al  Al25  1  1.005912  0.000200  0.300732  1
  Al  Al26  1  0.505912  0.500200  0.354368  1
  Al  Al27  1  1.005912  0.000200  0.408412  1
  Al  Al28  1  0.505912  0.500200  0.464484  1
  Al  Al29  1  1.005912  0.000200  0.520329  1
  Al  Al30  1  0.505912  0.500200  0.576209  1
  Al  Al31  1  1.005912  0.000200  0.631836  1
  Al  Al32  1  0.505912  0.500200  0.686502  1
