# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48060372
_cell_length_b   8.68792913
_cell_length_c   46.52104342
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.38584047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb16 Al48'
_cell_volume   2102.03175908
_cell_formula_units_Z   16
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  0.376814  0.878623  0.312472  1
  Nb  Nb2  1  0.654433  0.433860  0.284694  1
  Nb  Nb3  1  0.821574  0.768145  0.368027  1
  Nb  Nb4  1  0.099194  0.323383  0.340249  1
  Nb  Nb5  1  0.266335  0.657667  0.423583  1
  Nb  Nb6  1  0.543955  0.212906  0.395805  1
  Nb  Nb7  1  0.711095  0.547190  0.479138  1
  Nb  Nb8  1  0.988715  0.102428  0.451360  1
  Nb  Nb9  1  0.155856  0.436712  0.534694  1
  Nb  Nb10  1  0.433475  0.991951  0.506916  1
  Nb  Nb11  1  0.600616  0.326235  0.590249  1
  Nb  Nb12  1  0.878236  0.881473  0.562471  1
  Nb  Nb13  1  0.045376  0.215757  0.645805  1
  Nb  Nb14  1  0.322996  0.770995  0.618027  1
  Nb  Nb15  1  0.490136  0.105278  0.701360  1
  Nb  Nb16  1  0.767757  0.660519  0.673583  1
  Al  Al17  1  0.873140  0.871278  0.311924  1
  Al  Al18  1  0.988003  0.601003  0.326360  1
  Al  Al19  1  0.488005  0.601004  0.326360  1
  Al  Al20  1  0.157755  0.440507  0.286376  1
  Al  Al21  1  0.265624  0.156241  0.298582  1
  Al  Al22  1  0.765623  0.156242  0.298582  1
  Al  Al23  1  0.321963  0.768923  0.368052  1
  Al  Al24  1  0.432764  0.490525  0.381916  1
  Al  Al25  1  0.932765  0.490526  0.381916  1
  Al  Al26  1  0.598758  0.322513  0.339994  1
  Al  Al27  1  0.710384  0.045763  0.354138  1
  Al  Al28  1  0.210384  0.045764  0.354138  1
  Al  Al29  1  0.766307  0.657613  0.423610  1
  Al  Al30  1  0.877525  0.380047  0.437471  1
  Al  Al31  1  0.377525  0.380048  0.437471  1
  Al  Al32  1  0.043926  0.212850  0.395826  1
  Al  Al33  1  0.155144  0.935286  0.409694  1
  Al  Al34  1  0.655145  0.935287  0.409694  1
  Al  Al35  1  0.211068  0.547135  0.479166  1
  Al  Al36  1  0.322285  0.269570  0.493027  1
  Al  Al37  1  0.822286  0.269571  0.493027  1
  Al  Al38  1  0.488688  0.102374  0.451388  1
  Al  Al39  1  0.599905  0.824808  0.465249  1
  Al  Al40  1  0.099905  0.824809  0.465249  1
  Al  Al41  1  0.655829  0.436658  0.534721  1
  Al  Al42  1  0.767045  0.159092  0.548583  1
  Al  Al43  1  0.267046  0.159093  0.548583  1
  Al  Al44  1  0.933448  0.991897  0.506944  1
  Al  Al45  1  0.044665  0.714330  0.520805  1
  Al  Al46  1  0.544666  0.714332  0.520805  1
  Al  Al47  1  0.100591  0.326184  0.590281  1
  Al  Al48  1  0.211806  0.048614  0.604138  1
  Al  Al49  1  0.711806  0.048616  0.604138  1
  Al  Al50  1  0.378209  0.881419  0.562499  1
  Al  Al51  1  0.489425  0.603853  0.576360  1
  Al  Al52  1  0.989426  0.603854  0.576360  1
  Al  Al53  1  0.545248  0.215498  0.646007  1
  Al  Al54  1  0.656566  0.938137  0.659694  1
  Al  Al55  1  0.156566  0.938138  0.659694  1
  Al  Al56  1  0.822836  0.770673  0.618202  1
  Al  Al57  1  0.934186  0.493376  0.631916  1
  Al  Al58  1  0.434186  0.493377  0.631916  1
  Al  Al59  1  0.987866  0.100734  0.701227  1
  Al  Al60  1  0.101322  0.827656  0.715249  1
  Al  Al61  1  0.601328  0.827658  0.715249  1
  Al  Al62  1  0.269153  0.663308  0.674041  1
  Al  Al63  1  0.378946  0.382898  0.687472  1
  Al  Al64  1  0.878947  0.382899  0.687472  1
