# generated using pymatgen
data_Nb3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09466168
_cell_length_b   11.35499141
_cell_length_c   50.57992511
_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   'Nb60 Al20'
_cell_volume   2926.04055847
_cell_formula_units_Z   20
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  0.503082  0.471166  0.296887  1
  Nb  Nb2  1  0.503082  0.874640  0.341460  1
  Nb  Nb3  1  0.503082  0.666744  0.316529  1
  Nb  Nb4  1  0.503082  0.071917  0.364172  1
  Nb  Nb5  1  0.238870  0.872970  0.286776  1
  Nb  Nb6  1  0.255356  0.274492  0.330377  1
  Nb  Nb7  1  0.767293  0.872970  0.286776  1
  Nb  Nb8  1  0.750807  0.274492  0.330377  1
  Nb  Nb9  1  1.003082  0.625436  0.286528  1
  Nb  Nb10  1  1.003082  0.028926  0.329003  1
  Nb  Nb11  1  1.003082  0.525720  0.328900  1
  Nb  Nb12  1  1.003082  0.119265  0.286701  1
  Nb  Nb13  1  0.503082  0.272982  0.387269  1
  Nb  Nb14  1  0.503082  0.673134  0.432909  1
  Nb  Nb15  1  0.503082  0.473027  0.410063  1
  Nb  Nb16  1  0.503082  0.872980  0.455711  1
  Nb  Nb17  1  0.255205  0.672471  0.375513  1
  Nb  Nb18  1  0.253452  0.073196  0.421491  1
  Nb  Nb19  1  0.750958  0.672471  0.375513  1
  Nb  Nb20  1  0.752711  0.073196  0.421491  1
  Nb  Nb21  1  1.003082  0.422756  0.375715  1
  Nb  Nb22  1  1.003082  0.822756  0.421296  1
  Nb  Nb23  1  1.003082  0.323262  0.421311  1
  Nb  Nb24  1  1.003082  0.922999  0.376473  1
  Nb  Nb25  1  0.503082  0.073145  0.478699  1
  Nb  Nb26  1  0.503082  0.473694  0.524310  1
  Nb  Nb27  1  0.503082  0.273222  0.501393  1
  Nb  Nb28  1  0.503082  0.673762  0.547145  1
  Nb  Nb29  1  0.252428  0.473400  0.467169  1
  Nb  Nb30  1  0.252561  0.873431  0.512998  1
  Nb  Nb31  1  0.753735  0.473400  0.467169  1
  Nb  Nb32  1  0.753602  0.873431  0.512998  1
  Nb  Nb33  1  1.003082  0.223214  0.467206  1
  Nb  Nb34  1  1.003082  0.623732  0.513064  1
  Nb  Nb35  1  1.003082  0.123017  0.512894  1
  Nb  Nb36  1  1.003082  0.722996  0.467249  1
  Nb  Nb37  1  0.503082  0.873844  0.570340  1
  Nb  Nb38  1  0.503082  0.273444  0.614829  1
  Nb  Nb39  1  0.503082  0.072456  0.593224  1
  Nb  Nb40  1  0.503082  0.475807  0.638394  1
  Nb  Nb41  1  0.252637  0.273330  0.558417  1
  Nb  Nb42  1  0.252653  0.674720  0.604351  1
  Nb  Nb43  1  0.753526  0.273330  0.558417  1
  Nb  Nb44  1  0.753510  0.674720  0.604351  1
  Nb  Nb45  1  1.003082  0.022948  0.558868  1
  Nb  Nb46  1  1.003082  0.422473  0.604318  1
  Nb  Nb47  1  1.003082  0.922800  0.604806  1
  Nb  Nb48  1  1.003082  0.523608  0.558762  1
  Nb  Nb49  1  0.503082  0.675001  0.661267  1
  Nb  Nb50  1  0.503082  0.085916  0.706004  1
  Nb  Nb51  1  0.503082  0.879619  0.684969  1
  Nb  Nb52  1  0.503082  0.277503  0.722820  1
  Nb  Nb53  1  0.250140  0.072501  0.650312  1
  Nb  Nb54  1  0.244659  0.470837  0.694571  1
  Nb  Nb55  1  0.756023  0.072501  0.650312  1
  Nb  Nb56  1  0.761504  0.470837  0.694571  1
  Nb  Nb57  1  1.003082  0.819479  0.652394  1
  Nb  Nb58  1  1.003082  0.224765  0.696928  1
  Nb  Nb59  1  1.003082  0.720171  0.695150  1
  Nb  Nb60  1  1.003082  0.319968  0.650215  1
  Al  Al61  1  1.003082  0.775148  0.332126  1
  Al  Al62  1  1.003082  0.370973  0.289402  1
  Al  Al63  1  0.503082  0.474225  0.353211  1
  Al  Al64  1  0.503082  0.078083  0.307084  1
  Al  Al65  1  1.003082  0.573584  0.421308  1
  Al  Al66  1  1.003082  0.172478  0.375543  1
  Al  Al67  1  0.503082  0.273438  0.444376  1
  Al  Al68  1  0.503082  0.871508  0.398394  1
  Al  Al69  1  1.003082  0.373729  0.512858  1
  Al  Al70  1  1.003082  0.972898  0.467074  1
  Al  Al71  1  0.503082  0.073309  0.535903  1
  Al  Al72  1  0.503082  0.673445  0.490043  1
  Al  Al73  1  1.003082  0.172768  0.604023  1
  Al  Al74  1  1.003082  0.774166  0.559058  1
  Al  Al75  1  0.503082  0.873202  0.628000  1
  Al  Al76  1  0.503082  0.474507  0.581317  1
  Al  Al77  1  1.003082  0.977771  0.694998  1
  Al  Al78  1  1.003082  0.571871  0.648944  1
  Al  Al79  1  0.503082  0.668673  0.711292  1
  Al  Al80  1  0.503082  0.274974  0.669340  1
