# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.96120630
_cell_length_b   10.97887488
_cell_length_c   47.03668983
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.94676836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb36 Al108'
_cell_volume   4904.7432089
_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  0.835655  0.421309  0.309524  1
  Nb  Nb2  1  0.335655  0.421309  0.309524  1
  Nb  Nb3  1  0.585655  0.921309  0.309524  1
  Nb  Nb4  1  0.085655  0.921309  0.309524  1
  Nb  Nb5  1  0.502678  0.255356  0.357143  1
  Nb  Nb6  1  0.002678  0.255356  0.357143  1
  Nb  Nb7  1  0.252678  0.755356  0.357143  1
  Nb  Nb8  1  0.752678  0.755356  0.357143  1
  Nb  Nb9  1  0.169702  0.089403  0.404762  1
  Nb  Nb10  1  0.669702  0.089403  0.404762  1
  Nb  Nb11  1  0.919702  0.589403  0.404762  1
  Nb  Nb12  1  0.419702  0.589403  0.404762  1
  Nb  Nb13  1  0.836725  0.923451  0.452381  1
  Nb  Nb14  1  0.336725  0.923451  0.452381  1
  Nb  Nb15  1  0.586725  0.423451  0.452381  1
  Nb  Nb16  1  0.086725  0.423451  0.452381  1
  Nb  Nb17  1  0.503749  0.757498  0.500000  1
  Nb  Nb18  1  0.003749  0.757498  0.500000  1
  Nb  Nb19  1  0.253749  0.257498  0.500000  1
  Nb  Nb20  1  0.753749  0.257498  0.500000  1
  Nb  Nb21  1  0.170772  0.591545  0.547619  1
  Nb  Nb22  1  0.670772  0.591545  0.547619  1
  Nb  Nb23  1  0.920772  0.091545  0.547619  1
  Nb  Nb24  1  0.420772  0.091545  0.547619  1
  Nb  Nb25  1  0.837796  0.425592  0.595238  1
  Nb  Nb26  1  0.337796  0.425592  0.595238  1
  Nb  Nb27  1  0.587796  0.925592  0.595238  1
  Nb  Nb28  1  0.087796  0.925592  0.595238  1
  Nb  Nb29  1  0.504820  0.259639  0.642857  1
  Nb  Nb30  1  0.004820  0.259639  0.642857  1
  Nb  Nb31  1  0.254820  0.759639  0.642857  1
  Nb  Nb32  1  0.754820  0.759639  0.642857  1
  Nb  Nb33  1  0.171843  0.093686  0.690476  1
  Nb  Nb34  1  0.671843  0.093686  0.690476  1
  Nb  Nb35  1  0.921843  0.593686  0.690476  1
  Nb  Nb36  1  0.421843  0.593686  0.690476  1
  Al  Al37  1  0.085661  0.421322  0.309985  1
  Al  Al38  1  0.585661  0.421322  0.309985  1
  Al  Al39  1  0.585655  0.171309  0.309524  1
  Al  Al40  1  0.085655  0.171309  0.309524  1
  Al  Al41  1  0.835655  0.171309  0.309524  1
  Al  Al42  1  0.335655  0.171309  0.309524  1
  Al  Al43  1  0.335661  0.921322  0.309985  1
  Al  Al44  1  0.835661  0.921322  0.309985  1
  Al  Al45  1  0.335655  0.671309  0.309524  1
  Al  Al46  1  0.835655  0.671309  0.309524  1
  Al  Al47  1  0.085655  0.671309  0.309524  1
  Al  Al48  1  0.585655  0.671309  0.309524  1
  Al  Al49  1  0.752744  0.255487  0.356989  1
  Al  Al50  1  0.252744  0.255487  0.356989  1
  Al  Al51  1  0.252678  0.005356  0.357143  1
  Al  Al52  1  0.752678  0.005356  0.357143  1
  Al  Al53  1  0.502678  0.005356  0.357143  1
  Al  Al54  1  0.002678  0.005356  0.357143  1
  Al  Al55  1  0.002744  0.755487  0.356989  1
  Al  Al56  1  0.502744  0.755487  0.356989  1
  Al  Al57  1  0.002678  0.505356  0.357143  1
  Al  Al58  1  0.502678  0.505356  0.357143  1
  Al  Al59  1  0.752678  0.505356  0.357143  1
  Al  Al60  1  0.252678  0.505356  0.357143  1
  Al  Al61  1  0.419716  0.089431  0.404750  1
  Al  Al62  1  0.919716  0.089431  0.404750  1
  Al  Al63  1  0.919702  0.839403  0.404762  1
  Al  Al64  1  0.419702  0.839403  0.404762  1
  Al  Al65  1  0.169702  0.839403  0.404762  1
  Al  Al66  1  0.669702  0.839403  0.404762  1
  Al  Al67  1  0.669716  0.589431  0.404750  1
  Al  Al68  1  0.169716  0.589431  0.404750  1
  Al  Al69  1  0.669702  0.339403  0.404762  1
  Al  Al70  1  0.169702  0.339403  0.404762  1
  Al  Al71  1  0.419702  0.339403  0.404762  1
  Al  Al72  1  0.919702  0.339403  0.404762  1
  Al  Al73  1  0.086722  0.923445  0.452383  1
  Al  Al74  1  0.586722  0.923445  0.452383  1
  Al  Al75  1  0.586725  0.673450  0.452381  1
  Al  Al76  1  0.086725  0.673450  0.452381  1
  Al  Al77  1  0.836725  0.673450  0.452381  1
  Al  Al78  1  0.336725  0.673450  0.452381  1
  Al  Al79  1  0.336722  0.423445  0.452383  1
  Al  Al80  1  0.836722  0.423445  0.452383  1
  Al  Al81  1  0.336725  0.173450  0.452381  1
  Al  Al82  1  0.836725  0.173450  0.452381  1
  Al  Al83  1  0.086725  0.173450  0.452381  1
  Al  Al84  1  0.586725  0.173450  0.452381  1
  Al  Al85  1  0.753749  0.757498  0.500000  1
  Al  Al86  1  0.253749  0.757498  0.500000  1
  Al  Al87  1  0.253749  0.507498  0.500000  1
  Al  Al88  1  0.753749  0.507498  0.500000  1
  Al  Al89  1  0.503749  0.507498  0.500000  1
  Al  Al90  1  0.003749  0.507498  0.500000  1
  Al  Al91  1  0.003749  0.257498  0.500000  1
  Al  Al92  1  0.503749  0.257498  0.500000  1
  Al  Al93  1  0.003749  0.007498  0.500000  1
  Al  Al94  1  0.503749  0.007498  0.500000  1
  Al  Al95  1  0.753749  0.007498  0.500000  1
  Al  Al96  1  0.253749  0.007498  0.500000  1
  Al  Al97  1  0.420775  0.591551  0.547617  1
  Al  Al98  1  0.920775  0.591551  0.547617  1
  Al  Al99  1  0.920773  0.341545  0.547619  1
  Al  Al100  1  0.420773  0.341545  0.547619  1
  Al  Al101  1  0.170772  0.341545  0.547619  1
  Al  Al102  1  0.670772  0.341545  0.547619  1
  Al  Al103  1  0.670775  0.091551  0.547617  1
  Al  Al104  1  0.170775  0.091551  0.547617  1
  Al  Al105  1  0.670773  0.841545  0.547619  1
  Al  Al106  1  0.170773  0.841545  0.547619  1
  Al  Al107  1  0.420772  0.841545  0.547619  1
  Al  Al108  1  0.920772  0.841545  0.547619  1
  Al  Al109  1  0.087782  0.425564  0.595250  1
  Al  Al110  1  0.587782  0.425564  0.595250  1
  Al  Al111  1  0.587796  0.175592  0.595238  1
  Al  Al112  1  0.087796  0.175592  0.595238  1
  Al  Al113  1  0.837796  0.175592  0.595238  1
  Al  Al114  1  0.337796  0.175592  0.595238  1
  Al  Al115  1  0.337782  0.925564  0.595250  1
  Al  Al116  1  0.837782  0.925564  0.595250  1
  Al  Al117  1  0.337796  0.675592  0.595238  1
  Al  Al118  1  0.837796  0.675592  0.595238  1
  Al  Al119  1  0.087796  0.675592  0.595238  1
  Al  Al120  1  0.587796  0.675592  0.595238  1
  Al  Al121  1  0.754754  0.259508  0.643011  1
  Al  Al122  1  0.254754  0.259508  0.643011  1
  Al  Al123  1  0.254819  0.009639  0.642857  1
  Al  Al124  1  0.754819  0.009639  0.642857  1
  Al  Al125  1  0.504820  0.009639  0.642857  1
  Al  Al126  1  0.004820  0.009639  0.642857  1
  Al  Al127  1  0.004754  0.759508  0.643011  1
  Al  Al128  1  0.504754  0.759508  0.643011  1
  Al  Al129  1  0.004819  0.509639  0.642857  1
  Al  Al130  1  0.504819  0.509639  0.642857  1
  Al  Al131  1  0.754820  0.509639  0.642857  1
  Al  Al132  1  0.254820  0.509639  0.642857  1
  Al  Al133  1  0.421836  0.093673  0.690015  1
  Al  Al134  1  0.921836  0.093673  0.690015  1
  Al  Al135  1  0.921843  0.843686  0.690476  1
  Al  Al136  1  0.421843  0.843686  0.690476  1
  Al  Al137  1  0.171843  0.843687  0.690476  1
  Al  Al138  1  0.671843  0.843687  0.690476  1
  Al  Al139  1  0.671836  0.593673  0.690015  1
  Al  Al140  1  0.171836  0.593673  0.690015  1
  Al  Al141  1  0.671843  0.343686  0.690476  1
  Al  Al142  1  0.171843  0.343686  0.690476  1
  Al  Al143  1  0.421843  0.343687  0.690476  1
  Al  Al144  1  0.921843  0.343687  0.690476  1
