# generated using pymatgen
data_Nb3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18953495
_cell_length_b   7.18285557
_cell_length_c   47.53161334
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Al
_chemical_formula_sum   'Nb42 Al14'
_cell_volume   2125.74477563
_cell_formula_units_Z   14
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  0.137864  0.918610  0.300597  1
  Nb  Nb2  1  0.470711  0.742049  0.328048  1
  Nb  Nb3  1  0.389436  0.140521  0.300595  1
  Nb  Nb4  1  0.233151  0.473466  0.328045  1
  Nb  Nb5  1  0.739215  0.235866  0.328051  1
  Nb  Nb6  1  0.915748  0.392057  0.300594  1
  Nb  Nb7  1  0.809432  0.570947  0.359821  1
  Nb  Nb8  1  0.147919  0.402679  0.392148  1
  Nb  Nb9  1  0.065456  0.812164  0.359824  1
  Nb  Nb10  1  0.895279  0.150641  0.392143  1
  Nb  Nb11  1  0.399921  0.898039  0.392146  1
  Nb  Nb12  1  0.568146  0.068191  0.359825  1
  Nb  Nb13  1  0.479658  0.234358  0.422977  1
  Nb  Nb14  1  0.814243  0.066663  0.454848  1
  Nb  Nb15  1  0.731810  0.482442  0.422979  1
  Nb  Nb16  1  0.564935  0.817003  0.454848  1
  Nb  Nb17  1  0.063904  0.567723  0.454849  1
  Nb  Nb18  1  0.231560  0.734576  0.422979  1
  Nb  Nb19  1  0.147846  0.900518  0.486222  1
  Nb  Nb20  1  0.480840  0.733636  0.517750  1
  Nb  Nb21  1  0.397459  0.150622  0.486221  1
  Nb  Nb22  1  0.231351  0.483625  0.517751  1
  Nb  Nb23  1  0.730870  0.234153  0.517750  1
  Nb  Nb24  1  0.897727  0.400220  0.486222  1
  Nb  Nb25  1  0.814273  0.567583  0.549089  1
  Nb  Nb26  1  0.149359  0.399757  0.580932  1
  Nb  Nb27  1  0.063979  0.817067  0.549088  1
  Nb  Nb28  1  0.896730  0.152172  0.580929  1
  Nb  Nb29  1  0.396992  0.899505  0.580931  1
  Nb  Nb30  1  0.564770  0.066739  0.549086  1
  Nb  Nb31  1  0.480193  0.230164  0.611989  1
  Nb  Nb32  1  0.815481  0.064087  0.643630  1
  Nb  Nb33  1  0.735453  0.483026  0.611999  1
  Nb  Nb34  1  0.566311  0.818304  0.643623  1
  Nb  Nb35  1  0.061240  0.569077  0.643621  1
  Nb  Nb36  1  0.227373  0.738232  0.611989  1
  Nb  Nb37  1  0.157758  0.898548  0.676760  1
  Nb  Nb38  1  0.490130  0.713153  0.702215  1
  Nb  Nb39  1  0.389449  0.160631  0.676752  1
  Nb  Nb40  1  0.242423  0.492995  0.702215  1
  Nb  Nb41  1  0.710375  0.245426  0.702207  1
  Nb  Nb42  1  0.895642  0.392130  0.676768  1
  Al  Al43  1  0.481116  0.483833  0.289515  1
  Al  Al44  1  0.814394  0.817104  0.314202  1
  Al  Al45  1  0.147685  0.150479  0.348085  1
  Al  Al46  1  0.481026  0.483803  0.375127  1
  Al  Al47  1  0.814349  0.817122  0.407607  1
  Al  Al48  1  0.147680  0.150462  0.439221  1
  Al  Al49  1  0.481014  0.483791  0.470252  1
  Al  Al50  1  0.814349  0.817131  0.501977  1
  Al  Al51  1  0.147688  0.150467  0.533698  1
  Al  Al52  1  0.481021  0.483803  0.565016  1
  Al  Al53  1  0.814377  0.817143  0.596174  1
  Al  Al54  1  0.147661  0.150474  0.629059  1
  Al  Al55  1  0.481044  0.483745  0.655028  1
  Al  Al56  1  0.814310  0.817131  0.688485  1
