# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48061190
_cell_length_b   23.64668075
_cell_length_c   48.98864818
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.65463575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb48 Al144'
_cell_volume   6306.07055702
_cell_formula_units_Z   48
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  0.712578  0.425126  0.305520  1
  Nb  Nb2  1  0.876974  0.753921  0.324039  1
  Nb  Nb3  1  0.548182  0.096330  0.287002  1
  Nb  Nb4  1  0.130380  0.260728  0.296261  1
  Nb  Nb5  1  0.294776  0.589523  0.314780  1
  Nb  Nb6  1  0.459172  0.918319  0.333298  1
  Nb  Nb7  1  0.205767  0.411513  0.361076  1
  Nb  Nb8  1  0.370163  0.740308  0.379595  1
  Nb  Nb9  1  0.041371  0.082717  0.342557  1
  Nb  Nb10  1  0.623569  0.247115  0.351816  1
  Nb  Nb11  1  0.787965  0.575911  0.370335  1
  Nb  Nb12  1  0.952361  0.904706  0.388853  1
  Nb  Nb13  1  0.698956  0.397901  0.416631  1
  Nb  Nb14  1  0.863353  0.726696  0.435150  1
  Nb  Nb15  1  0.534560  0.069105  0.398113  1
  Nb  Nb16  1  0.116758  0.233503  0.407372  1
  Nb  Nb17  1  0.281155  0.562299  0.425891  1
  Nb  Nb18  1  0.445551  0.891094  0.444409  1
  Nb  Nb19  1  0.192146  0.384289  0.472187  1
  Nb  Nb20  1  0.356542  0.713084  0.490706  1
  Nb  Nb21  1  0.027749  0.055492  0.453668  1
  Nb  Nb22  1  0.609948  0.219891  0.462928  1
  Nb  Nb23  1  0.774344  0.548686  0.481446  1
  Nb  Nb24  1  0.938740  0.877482  0.499965  1
  Nb  Nb25  1  0.685335  0.370676  0.527742  1
  Nb  Nb26  1  0.849732  0.699472  0.546261  1
  Nb  Nb27  1  0.520938  0.041880  0.509224  1
  Nb  Nb28  1  0.103137  0.206278  0.518483  1
  Nb  Nb29  1  0.267533  0.535074  0.537002  1
  Nb  Nb30  1  0.431930  0.863870  0.555520  1
  Nb  Nb31  1  0.178524  0.357064  0.583298  1
  Nb  Nb32  1  0.342921  0.685860  0.601817  1
  Nb  Nb33  1  0.014128  0.028268  0.564779  1
  Nb  Nb34  1  0.596326  0.192666  0.574039  1
  Nb  Nb35  1  0.760722  0.521462  0.592557  1
  Nb  Nb36  1  0.925119  0.850258  0.611076  1
  Nb  Nb37  1  0.671713  0.343451  0.638854  1
  Nb  Nb38  1  0.836110  0.672248  0.657372  1
  Nb  Nb39  1  0.507317  0.014656  0.620335  1
  Nb  Nb40  1  0.089515  0.179053  0.629594  1
  Nb  Nb41  1  0.253912  0.507849  0.648113  1
  Nb  Nb42  1  0.418309  0.836646  0.666631  1
  Nb  Nb43  1  0.164902  0.329838  0.694409  1
  Nb  Nb44  1  0.329300  0.658636  0.712927  1
  Nb  Nb45  1  0.000507  0.001044  0.675890  1
  Nb  Nb46  1  0.582705  0.165441  0.685150  1
  Nb  Nb47  1  0.747101  0.494237  0.703668  1
  Nb  Nb48  1  0.911498  0.823034  0.722187  1
  Al  Al49  1  0.211545  0.423057  0.304505  1
  Al  Al50  1  0.376953  0.753879  0.323517  1
  Al  Al51  1  0.049797  0.099552  0.288043  1
  Al  Al52  1  0.418073  0.336120  0.328668  1
  Al  Al53  1  0.089280  0.678527  0.291632  1
  Al  Al54  1  0.253675  0.007324  0.310150  1
  Al  Al55  1  0.918074  0.336122  0.328668  1
  Al  Al56  1  0.589281  0.678529  0.291632  1
  Al  Al57  1  0.753679  0.007326  0.310150  1
  Al  Al58  1  0.630209  0.260378  0.296944  1
  Al  Al59  1  0.794805  0.589582  0.314168  1
  Al  Al60  1  0.465907  0.931768  0.284478  1
  Al  Al61  1  0.507080  0.514131  0.282372  1
  Al  Al62  1  0.671490  0.842918  0.300890  1
  Al  Al63  1  0.835874  0.171721  0.319409  1
  Al  Al64  1  0.007086  0.514133  0.282372  1
  Al  Al65  1  0.171460  0.842920  0.300890  1
  Al  Al66  1  0.335876  0.171724  0.319409  1
  Al  Al67  1  0.705876  0.411731  0.361016  1
  Al  Al68  1  0.870180  0.740342  0.379458  1
  Al  Al69  1  0.541239  0.082454  0.342394  1
  Al  Al70  1  0.911262  0.322507  0.384224  1
  Al  Al71  1  0.582469  0.664915  0.347187  1
  Al  Al72  1  0.746865  0.993710  0.365705  1
  Al  Al73  1  0.411263  0.322509  0.384224  1
  Al  Al74  1  0.082470  0.664917  0.347187  1
  Al  Al75  1  0.246867  0.993713  0.365705  1
  Al  Al76  1  0.123573  0.247124  0.351778  1
  Al  Al77  1  0.287984  0.575949  0.370194  1
  Al  Al78  1  0.958922  0.917818  0.333018  1
  Al  Al79  1  0.000271  0.500517  0.337928  1
  Al  Al80  1  0.164666  0.829312  0.356446  1
  Al  Al81  1  0.329064  0.158109  0.374965  1
  Al  Al82  1  0.500272  0.500520  0.337928  1
  Al  Al83  1  0.664669  0.829314  0.356446  1
  Al  Al84  1  0.829065  0.158111  0.374965  1
  Al  Al85  1  0.198955  0.397899  0.416645  1
  Al  Al86  1  0.363353  0.726697  0.435156  1
  Al  Al87  1  0.034564  0.069113  0.398094  1
  Al  Al88  1  0.404452  0.308895  0.439779  1
  Al  Al89  1  0.075659  0.651302  0.402743  1
  Al  Al90  1  0.240055  0.980098  0.421261  1
  Al  Al91  1  0.904453  0.308897  0.439779  1
  Al  Al92  1  0.575659  0.651305  0.402743  1
  Al  Al93  1  0.740056  0.980100  0.421261  1
  Al  Al94  1  0.616761  0.233508  0.407359  1
  Al  Al95  1  0.781155  0.562299  0.425898  1
  Al  Al96  1  0.452377  0.904738  0.388726  1
  Al  Al97  1  0.493461  0.486905  0.393483  1
  Al  Al98  1  0.657856  0.815700  0.412002  1
  Al  Al99  1  0.822253  0.144497  0.430520  1
  Al  Al100  1  0.993461  0.486907  0.393483  1
  Al  Al101  1  0.157858  0.815702  0.412002  1
  Al  Al102  1  0.322254  0.144499  0.430520  1
  Al  Al103  1  0.692147  0.384290  0.472188  1
  Al  Al104  1  0.856543  0.713086  0.490707  1
  Al  Al105  1  0.527750  0.055494  0.453669  1
  Al  Al106  1  0.897641  0.295282  0.495335  1
  Al  Al107  1  0.568848  0.637690  0.458298  1
  Al  Al108  1  0.733244  0.966486  0.476816  1
  Al  Al109  1  0.397642  0.295285  0.495335  1
  Al  Al110  1  0.068849  0.637692  0.458298  1
  Al  Al111  1  0.233245  0.966488  0.476816  1
  Al  Al112  1  0.109949  0.219893  0.462927  1
  Al  Al113  1  0.274345  0.548688  0.481448  1
  Al  Al114  1  0.945552  0.891096  0.444410  1
  Al  Al115  1  0.986650  0.473292  0.449039  1
  Al  Al116  1  0.151046  0.802088  0.467557  1
  Al  Al117  1  0.315442  0.130884  0.486075  1
  Al  Al118  1  0.486650  0.473295  0.449039  1
  Al  Al119  1  0.651048  0.802091  0.467557  1
  Al  Al120  1  0.815444  0.130887  0.486076  1
  Al  Al121  1  0.185336  0.370679  0.527740  1
  Al  Al122  1  0.349732  0.699474  0.546261  1
  Al  Al123  1  0.020940  0.041883  0.509221  1
  Al  Al124  1  0.390830  0.281670  0.550890  1
  Al  Al125  1  0.062037  0.624078  0.513854  1
  Al  Al126  1  0.226433  0.952874  0.532372  1
  Al  Al127  1  0.890831  0.281672  0.550891  1
  Al  Al128  1  0.562038  0.624080  0.513854  1
  Al  Al129  1  0.726435  0.952876  0.532372  1
  Al  Al130  1  0.603138  0.206281  0.518480  1
  Al  Al131  1  0.767534  0.535076  0.537001  1
  Al  Al132  1  0.438741  0.877484  0.499965  1
  Al  Al133  1  0.479839  0.459680  0.504594  1
  Al  Al134  1  0.644235  0.788476  0.523113  1
  Al  Al135  1  0.808632  0.117272  0.541631  1
  Al  Al136  1  0.979840  0.459682  0.504594  1
  Al  Al137  1  0.144237  0.788478  0.523113  1
  Al  Al138  1  0.308633  0.117274  0.541631  1
  Al  Al139  1  0.678527  0.357070  0.583283  1
  Al  Al140  1  0.842920  0.685859  0.601830  1
  Al  Al141  1  0.514129  0.028270  0.564778  1
  Al  Al142  1  0.884019  0.268057  0.606446  1
  Al  Al143  1  0.555226  0.610466  0.569409  1
  Al  Al144  1  0.719623  0.939262  0.587927  1
  Al  Al145  1  0.384020  0.268059  0.606446  1
  Al  Al146  1  0.055228  0.610468  0.569409  1
  Al  Al147  1  0.219624  0.939264  0.587928  1
  Al  Al148  1  0.096328  0.192670  0.574030  1
  Al  Al149  1  0.260722  0.521461  0.592570  1
  Al  Al150  1  0.931932  0.863874  0.555512  1
  Al  Al151  1  0.973028  0.446068  0.560150  1
  Al  Al152  1  0.137425  0.774864  0.578668  1
  Al  Al153  1  0.301821  0.103659  0.597187  1
  Al  Al154  1  0.473029  0.446070  0.560150  1
  Al  Al155  1  0.637426  0.774866  0.578668  1
  Al  Al156  1  0.801822  0.103662  0.597187  1
  Al  Al157  1  0.171606  0.343237  0.638912  1
  Al  Al158  1  0.336034  0.672095  0.657344  1
  Al  Al159  1  0.007304  0.014629  0.620462  1
  Al  Al160  1  0.377208  0.254445  0.662002  1
  Al  Al161  1  0.048416  0.596854  0.624965  1
  Al  Al162  1  0.212813  0.925650  0.643483  1
  Al  Al163  1  0.877209  0.254447  0.662002  1
  Al  Al164  1  0.548417  0.596856  0.624965  1
  Al  Al165  1  0.712813  0.925652  0.643483  1
  Al  Al166  1  0.589498  0.179019  0.629734  1
  Al  Al167  1  0.753910  0.507845  0.648151  1
  Al  Al168  1  0.425114  0.850247  0.611138  1
  Al  Al169  1  0.466217  0.432455  0.615705  1
  Al  Al170  1  0.630614  0.761252  0.634224  1
  Al  Al171  1  0.795011  0.090047  0.652742  1
  Al  Al172  1  0.966218  0.432457  0.615705  1
  Al  Al173  1  0.130615  0.761254  0.634224  1
  Al  Al174  1  0.295011  0.090049  0.652742  1
  Al  Al175  1  0.665939  0.331915  0.695425  1
  Al  Al176  1  0.829027  0.658099  0.712116  1
  Al  Al177  1  0.500891  0.001813  0.676147  1
  Al  Al178  1  0.870394  0.240831  0.717557  1
  Al  Al179  1  0.541605  0.583241  0.680520  1
  Al  Al180  1  0.706003  0.912038  0.699039  1
  Al  Al181  1  0.370401  0.240833  0.717557  1
  Al  Al182  1  0.041607  0.583244  0.680520  1
  Al  Al183  1  0.206002  0.912040  0.699039  1
  Al  Al184  1  0.082678  0.165387  0.685758  1
  Al  Al185  1  0.247261  0.494567  0.702975  1
  Al  Al186  1  0.918440  0.836908  0.667152  1
  Al  Al187  1  0.959406  0.418843  0.671261  1
  Al  Al188  1  0.123804  0.747640  0.689780  1
  Al  Al189  1  0.288200  0.076435  0.708298  1
  Al  Al190  1  0.459408  0.418845  0.671261  1
  Al  Al191  1  0.623805  0.747642  0.689780  1
  Al  Al192  1  0.788201  0.076437  0.708298  1
