# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87536797
_cell_length_b   8.68792675
_cell_length_c   48.55845631
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb12 Al36'
_cell_volume   1634.91044569
_cell_formula_units_Z   12
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  0.000001  0.579718  0.330017  1
  Nb  Nb2  1  0.500001  0.079718  0.330017  1
  Nb  Nb3  1  0.000001  0.381397  0.401792  1
  Nb  Nb4  1  0.500001  0.881397  0.401792  1
  Nb  Nb5  1  1.000001  0.181785  0.472874  1
  Nb  Nb6  1  0.500000  0.681785  0.472874  1
  Nb  Nb7  1  1.000000  0.983463  0.544649  1
  Nb  Nb8  1  0.500000  0.483463  0.544649  1
  Nb  Nb9  1  0.000001  0.783851  0.615731  1
  Nb  Nb10  1  0.500001  0.283851  0.615731  1
  Nb  Nb11  1  0.000001  0.585529  0.687507  1
  Nb  Nb12  1  0.500001  0.085529  0.687507  1
  Al  Al13  1  0.500001  0.673009  0.298243  1
  Al  Al14  1  1.000001  0.280627  0.348221  1
  Al  Al15  1  0.500001  0.380101  0.312506  1
  Al  Al16  1  0.000001  0.173009  0.298243  1
  Al  Al17  1  0.500001  0.780627  0.348221  1
  Al  Al18  1  1.000001  0.880101  0.312506  1
  Al  Al19  1  0.500001  0.480525  0.365873  1
  Al  Al20  1  1.000001  0.081014  0.419302  1
  Al  Al21  1  0.500001  0.180489  0.383588  1
  Al  Al22  1  0.000001  0.980525  0.365873  1
  Al  Al23  1  0.500001  0.581014  0.419302  1
  Al  Al24  1  1.000001  0.680489  0.383588  1
  Al  Al25  1  0.500001  0.281574  0.437333  1
  Al  Al26  1  0.000001  0.882693  0.491078  1
  Al  Al27  1  0.500001  0.982167  0.455364  1
  Al  Al28  1  0.000001  0.781574  0.437333  1
  Al  Al29  1  0.500001  0.382693  0.491078  1
  Al  Al30  1  1.000001  0.482167  0.455364  1
  Al  Al31  1  0.500001  0.082602  0.508761  1
  Al  Al32  1  0.000001  0.683080  0.562160  1
  Al  Al33  1  0.500001  0.782555  0.526446  1
  Al  Al34  1  1.000001  0.582602  0.508761  1
  Al  Al35  1  0.500001  0.183080  0.562160  1
  Al  Al36  1  0.000001  0.282555  0.526446  1
  Al  Al37  1  0.500001  0.883625  0.580194  1
  Al  Al38  1  1.000001  0.484758  0.633935  1
  Al  Al39  1  0.500001  0.584233  0.598221  1
  Al  Al40  1  1.000001  0.383625  0.580194  1
  Al  Al41  1  0.500001  0.984758  0.633935  1
  Al  Al42  1  0.000001  0.084233  0.598221  1
  Al  Al43  1  0.500001  0.684048  0.651890  1
  Al  Al44  1  1.000001  0.285145  0.705017  1
  Al  Al45  1  0.500001  0.384622  0.669303  1
  Al  Al46  1  1.000001  0.184048  0.651890  1
  Al  Al47  1  0.500001  0.785145  0.705017  1
  Al  Al48  1  1.000001  0.884622  0.669303  1
