# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62257825
_cell_length_b   12.30298424
_cell_length_c   47.98171648
_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   'Nb36 Al108'
_cell_volume   4499.7474487
_cell_formula_units_Z   36
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  0.510045  0.240004  0.324985  1
  Nb  Nb2  1  0.510045  0.940005  0.299344  1
  Nb  Nb3  1  0.510045  0.640006  0.273703  1
  Nb  Nb4  1  1.010045  0.140006  0.273703  1
  Nb  Nb5  1  1.010045  0.740004  0.324985  1
  Nb  Nb6  1  1.010045  0.440005  0.299344  1
  Nb  Nb7  1  0.510045  0.140003  0.401908  1
  Nb  Nb8  1  0.510045  0.840004  0.376267  1
  Nb  Nb9  1  0.510045  0.540005  0.350626  1
  Nb  Nb10  1  1.010045  0.040005  0.350626  1
  Nb  Nb11  1  1.010045  0.640003  0.401908  1
  Nb  Nb12  1  0.010045  0.340004  0.376267  1
  Nb  Nb13  1  0.510045  0.040003  0.478831  1
  Nb  Nb14  1  0.510045  0.740003  0.453190  1
  Nb  Nb15  1  0.510045  0.440004  0.427549  1
  Nb  Nb16  1  1.010045  0.940004  0.427549  1
  Nb  Nb17  1  0.010045  0.540003  0.478831  1
  Nb  Nb18  1  0.010045  0.240003  0.453190  1
  Nb  Nb19  1  0.510045  0.940002  0.555755  1
  Nb  Nb20  1  0.510045  0.640002  0.530114  1
  Nb  Nb21  1  0.510045  0.340002  0.504472  1
  Nb  Nb22  1  1.010045  0.840002  0.504472  1
  Nb  Nb23  1  1.010045  0.440002  0.555755  1
  Nb  Nb24  1  0.010045  0.140002  0.530114  1
  Nb  Nb25  1  0.510045  0.840001  0.632678  1
  Nb  Nb26  1  0.510045  0.540001  0.607037  1
  Nb  Nb27  1  0.510045  0.240001  0.581396  1
  Nb  Nb28  1  1.010045  0.740001  0.581396  1
  Nb  Nb29  1  1.010045  0.340001  0.632678  1
  Nb  Nb30  1  0.010045  0.040001  0.607037  1
  Nb  Nb31  1  0.510045  0.740000  0.709601  1
  Nb  Nb32  1  0.510045  0.439999  0.683960  1
  Nb  Nb33  1  0.510045  0.140000  0.658319  1
  Nb  Nb34  1  0.010045  0.640000  0.658319  1
  Nb  Nb35  1  1.010045  0.240000  0.709601  1
  Nb  Nb36  1  1.010045  0.939999  0.683960  1
  Al  Al37  1  0.510045  0.112167  0.275341  1
  Al  Al38  1  0.510045  0.740279  0.324701  1
  Al  Al39  1  0.510045  0.445265  0.297176  1
  Al  Al40  1  0.760048  0.290006  0.286523  1
  Al  Al41  1  0.760049  0.890005  0.337805  1
  Al  Al42  1  0.760045  0.590005  0.312164  1
  Al  Al43  1  0.760045  0.090005  0.312164  1
  Al  Al44  1  0.760042  0.790006  0.286523  1
  Al  Al45  1  0.760041  0.390005  0.337805  1
  Al  Al46  1  1.010045  0.240279  0.324701  1
  Al  Al47  1  1.010045  0.945265  0.297176  1
  Al  Al48  1  0.010045  0.612167  0.275341  1
  Al  Al49  1  0.260045  0.090005  0.312164  1
  Al  Al50  1  0.260048  0.790006  0.286523  1
  Al  Al51  1  0.260049  0.390005  0.337805  1
  Al  Al52  1  0.260042  0.290006  0.286523  1
  Al  Al53  1  0.260041  0.890005  0.337805  1
  Al  Al54  1  0.260045  0.590005  0.312164  1
  Al  Al55  1  0.510045  0.039957  0.350715  1
  Al  Al56  1  0.510045  0.640045  0.401921  1
  Al  Al57  1  0.510045  0.340113  0.376190  1
  Al  Al58  1  0.760047  0.190005  0.363447  1
  Al  Al59  1  0.760048  0.790004  0.414729  1
  Al  Al60  1  0.760046  0.490004  0.389088  1
  Al  Al61  1  0.760044  0.990004  0.389088  1
  Al  Al62  1  0.760043  0.690005  0.363447  1
  Al  Al63  1  0.760042  0.290004  0.414729  1
  Al  Al64  1  1.010045  0.140045  0.401921  1
  Al  Al65  1  1.010045  0.840113  0.376190  1
  Al  Al66  1  0.010045  0.539957  0.350715  1
  Al  Al67  1  0.260046  0.990004  0.389088  1
  Al  Al68  1  0.260047  0.690005  0.363447  1
  Al  Al69  1  0.260048  0.290004  0.414729  1
  Al  Al70  1  0.260043  0.190005  0.363447  1
  Al  Al71  1  0.260042  0.790004  0.414729  1
  Al  Al72  1  0.260044  0.490004  0.389088  1
  Al  Al73  1  0.510045  0.940000  0.427559  1
  Al  Al74  1  0.510045  0.540000  0.478836  1
  Al  Al75  1  0.510045  0.239999  0.453191  1
  Al  Al76  1  0.760048  0.090003  0.440370  1
  Al  Al77  1  0.760047  0.690003  0.491652  1
  Al  Al78  1  0.760047  0.390003  0.466011  1
  Al  Al79  1  0.760043  0.890003  0.466011  1
  Al  Al80  1  0.760042  0.590003  0.440370  1
  Al  Al81  1  0.760043  0.190003  0.491652  1
  Al  Al82  1  1.010045  0.040000  0.478836  1
  Al  Al83  1  0.010045  0.739999  0.453191  1
  Al  Al84  1  0.010045  0.440000  0.427559  1
  Al  Al85  1  0.260047  0.890003  0.466011  1
  Al  Al86  1  0.260048  0.590003  0.440370  1
  Al  Al87  1  0.260047  0.190003  0.491652  1
  Al  Al88  1  0.260042  0.090003  0.440370  1
  Al  Al89  1  0.260043  0.690003  0.491652  1
  Al  Al90  1  0.260043  0.390003  0.466011  1
  Al  Al91  1  0.510045  0.839996  0.504475  1
  Al  Al92  1  0.510045  0.439987  0.555757  1
  Al  Al93  1  0.510045  0.139992  0.530116  1
  Al  Al94  1  0.760047  0.990002  0.517293  1
  Al  Al95  1  0.760047  0.590002  0.568575  1
  Al  Al96  1  0.760047  0.290002  0.542934  1
  Al  Al97  1  0.760043  0.790002  0.542934  1
  Al  Al98  1  0.760043  0.490002  0.517293  1
  Al  Al99  1  0.760043  0.090002  0.568575  1
  Al  Al100  1  0.010045  0.939987  0.555757  1
  Al  Al101  1  1.010045  0.639992  0.530116  1
  Al  Al102  1  0.010045  0.339996  0.504475  1
  Al  Al103  1  0.260047  0.790002  0.542934  1
  Al  Al104  1  0.260047  0.490002  0.517293  1
  Al  Al105  1  0.260047  0.090002  0.568575  1
  Al  Al106  1  0.260043  0.990002  0.517293  1
  Al  Al107  1  0.260043  0.590002  0.568575  1
  Al  Al108  1  0.260043  0.290002  0.542934  1
  Al  Al109  1  0.510045  0.739987  0.581402  1
  Al  Al110  1  0.510045  0.340039  0.632797  1
  Al  Al111  1  0.510045  0.040030  0.607088  1
  Al  Al112  1  0.760047  0.890001  0.594216  1
  Al  Al113  1  0.760046  0.490001  0.645499  1
  Al  Al114  1  0.760048  0.190001  0.619857  1
  Al  Al115  1  0.760042  0.690001  0.619857  1
  Al  Al116  1  0.760043  0.390001  0.594216  1
  Al  Al117  1  0.760044  0.990001  0.645499  1
  Al  Al118  1  0.010045  0.840039  0.632797  1
  Al  Al119  1  1.010045  0.540030  0.607088  1
  Al  Al120  1  0.010045  0.239987  0.581402  1
  Al  Al121  1  0.260048  0.690001  0.619857  1
  Al  Al122  1  0.260047  0.390001  0.594216  1
  Al  Al123  1  0.260046  0.990001  0.645499  1
  Al  Al124  1  0.260043  0.890001  0.594216  1
  Al  Al125  1  0.260044  0.490001  0.645499  1
  Al  Al126  1  0.260042  0.190001  0.619857  1
  Al  Al127  1  0.510045  0.639928  0.658581  1
  Al  Al128  1  0.510045  0.242967  0.708602  1
  Al  Al129  1  0.510045  0.938714  0.684349  1
  Al  Al130  1  0.760047  0.790000  0.671140  1
  Al  Al131  1  0.760045  0.390000  0.722422  1
  Al  Al132  1  0.760050  0.090000  0.696781  1
  Al  Al133  1  0.760040  0.590000  0.696781  1
  Al  Al134  1  0.760043  0.290000  0.671140  1
  Al  Al135  1  0.760045  0.890000  0.722422  1
  Al  Al136  1  1.010045  0.742967  0.708602  1
  Al  Al137  1  0.010045  0.438714  0.684349  1
  Al  Al138  1  1.010045  0.139928  0.658581  1
  Al  Al139  1  0.260050  0.590000  0.696781  1
  Al  Al140  1  0.260047  0.290000  0.671140  1
  Al  Al141  1  0.260045  0.890000  0.722422  1
  Al  Al142  1  0.260043  0.790000  0.671140  1
  Al  Al143  1  0.260045  0.390000  0.722422  1
  Al  Al144  1  0.260040  0.090000  0.696781  1
