# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59515452
_cell_length_b   14.03724831
_cell_length_c   48.59047219
_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   'Nb42 Al126'
_cell_volume   5180.47659094
_cell_formula_units_Z   42
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  0.511887  0.613067  0.308805  1
  Nb  Nb2  1  0.511887  0.382298  0.264361  1
  Nb  Nb3  1  0.511887  0.997682  0.286583  1
  Nb  Nb4  1  1.011887  0.420759  0.319916  1
  Nb  Nb5  1  1.011887  0.189991  0.275472  1
  Nb  Nb6  1  0.011887  0.805374  0.297694  1
  Nb  Nb7  1  0.511887  0.459220  0.375472  1
  Nb  Nb8  1  0.511887  0.228451  0.331027  1
  Nb  Nb9  1  0.511887  0.843836  0.353250  1
  Nb  Nb10  1  1.011887  0.266912  0.386583  1
  Nb  Nb11  1  1.011887  0.036143  0.342139  1
  Nb  Nb12  1  1.011887  0.651527  0.364361  1
  Nb  Nb13  1  0.511887  0.305373  0.442139  1
  Nb  Nb14  1  0.511887  0.074604  0.397694  1
  Nb  Nb15  1  0.511887  0.689988  0.419917  1
  Nb  Nb16  1  0.011887  0.113065  0.453250  1
  Nb  Nb17  1  1.011887  0.882296  0.408805  1
  Nb  Nb18  1  1.011887  0.497680  0.431028  1
  Nb  Nb19  1  0.511887  0.151526  0.508806  1
  Nb  Nb20  1  0.511887  0.920757  0.464361  1
  Nb  Nb21  1  0.511887  0.536141  0.486583  1
  Nb  Nb22  1  1.011887  0.959218  0.519917  1
  Nb  Nb23  1  1.011887  0.728449  0.475472  1
  Nb  Nb24  1  1.011887  0.343833  0.497694  1
  Nb  Nb25  1  0.511887  0.997678  0.575472  1
  Nb  Nb26  1  0.511887  0.766910  0.531028  1
  Nb  Nb27  1  0.511887  0.382294  0.553250  1
  Nb  Nb28  1  1.011887  0.805371  0.586583  1
  Nb  Nb29  1  1.011887  0.574602  0.542139  1
  Nb  Nb30  1  1.011887  0.189986  0.564361  1
  Nb  Nb31  1  0.511887  0.843831  0.642139  1
  Nb  Nb32  1  0.511887  0.613063  0.597695  1
  Nb  Nb33  1  0.511887  0.228447  0.619917  1
  Nb  Nb34  1  1.011887  0.651523  0.653250  1
  Nb  Nb35  1  0.011887  0.420755  0.608806  1
  Nb  Nb36  1  0.011887  0.036139  0.631028  1
  Nb  Nb37  1  0.511887  0.689984  0.708806  1
  Nb  Nb38  1  0.511887  0.459216  0.664361  1
  Nb  Nb39  1  0.511887  0.074600  0.686584  1
  Nb  Nb40  1  0.011887  0.497677  0.719917  1
  Nb  Nb41  1  0.011887  0.266908  0.675473  1
  Nb  Nb42  1  0.011887  0.882293  0.697695  1
  Al  Al43  1  0.511887  0.421068  0.319619  1
  Al  Al44  1  0.511887  0.191203  0.275362  1
  Al  Al45  1  0.511887  0.809887  0.295975  1
  Al  Al46  1  0.761887  0.689990  0.275472  1
  Al  Al47  1  0.761887  0.305375  0.297694  1
  Al  Al48  1  0.761889  0.920759  0.319916  1
  Al  Al49  1  0.761882  0.497683  0.286583  1
  Al  Al50  1  0.761886  0.113066  0.308805  1
  Al  Al51  1  0.761886  0.728451  0.331027  1
  Al  Al52  1  0.011887  0.613936  0.308498  1
  Al  Al53  1  0.011887  0.364543  0.265284  1
  Al  Al54  1  0.011887  0.996859  0.286428  1
  Al  Al55  1  0.261892  0.497683  0.286583  1
  Al  Al56  1  0.261887  0.113066  0.308805  1
  Al  Al57  1  0.261888  0.728451  0.331027  1
  Al  Al58  1  0.261886  0.689990  0.275472  1
  Al  Al59  1  0.261886  0.305375  0.297694  1
  Al  Al60  1  0.261884  0.920759  0.319916  1
  Al  Al61  1  0.511887  0.266924  0.386579  1
  Al  Al62  1  0.511887  0.036204  0.342129  1
  Al  Al63  1  0.511887  0.651633  0.364214  1
  Al  Al64  1  0.761888  0.536143  0.342139  1
  Al  Al65  1  0.761888  0.151528  0.364361  1
  Al  Al66  1  0.761889  0.766912  0.386583  1
  Al  Al67  1  0.761884  0.343836  0.353250  1
  Al  Al68  1  0.761886  0.959220  0.375472  1
  Al  Al69  1  0.761885  0.574604  0.397694  1
  Al  Al70  1  0.011887  0.459257  0.375439  1
  Al  Al71  1  0.011887  0.228434  0.331059  1
  Al  Al72  1  1.011887  0.843666  0.353215  1
  Al  Al73  1  0.261889  0.343836  0.353250  1
  Al  Al74  1  0.261887  0.959220  0.375472  1
  Al  Al75  1  0.261889  0.574604  0.397694  1
  Al  Al76  1  0.261885  0.536143  0.342139  1
  Al  Al77  1  0.261885  0.151528  0.364361  1
  Al  Al78  1  0.261885  0.766912  0.386583  1
  Al  Al79  1  0.511887  0.113068  0.453251  1
  Al  Al80  1  0.511887  0.882303  0.408821  1
  Al  Al81  1  0.511887  0.497692  0.431030  1
  Al  Al82  1  0.761888  0.382296  0.408805  1
  Al  Al83  1  0.761889  0.997681  0.431028  1
  Al  Al84  1  0.761888  0.613065  0.453250  1
  Al  Al85  1  0.761885  0.189988  0.419916  1
  Al  Al86  1  0.761885  0.805373  0.442139  1
  Al  Al87  1  0.761885  0.420757  0.464361  1
  Al  Al88  1  0.011887  0.305375  0.442138  1
  Al  Al89  1  0.011887  0.074598  0.397699  1
  Al  Al90  1  1.011887  0.689992  0.419921  1
  Al  Al91  1  0.261888  0.189988  0.419916  1
  Al  Al92  1  0.261888  0.805373  0.442139  1
  Al  Al93  1  0.261888  0.420757  0.464361  1
  Al  Al94  1  0.261885  0.382296  0.408805  1
  Al  Al95  1  0.261884  0.997681  0.431028  1
  Al  Al96  1  0.261885  0.613065  0.453250  1
  Al  Al97  1  0.511887  0.959218  0.519915  1
  Al  Al98  1  0.511887  0.728451  0.475476  1
  Al  Al99  1  0.511887  0.343834  0.497695  1
  Al  Al100  1  0.761888  0.228449  0.475472  1
  Al  Al101  1  0.761888  0.843833  0.497694  1
  Al  Al102  1  0.761888  0.459218  0.519917  1
  Al  Al103  1  0.761885  0.036141  0.486583  1
  Al  Al104  1  0.761885  0.651526  0.508806  1
  Al  Al105  1  0.761885  0.266910  0.531028  1
  Al  Al106  1  0.011887  0.151526  0.508805  1
  Al  Al107  1  0.011887  0.920759  0.464363  1
  Al  Al108  1  1.011887  0.536143  0.486585  1
  Al  Al109  1  0.261888  0.036141  0.486583  1
  Al  Al110  1  0.261888  0.651526  0.508806  1
  Al  Al111  1  0.261888  0.266910  0.531028  1
  Al  Al112  1  0.261885  0.228449  0.475472  1
  Al  Al113  1  0.261885  0.843833  0.497694  1
  Al  Al114  1  0.261885  0.459218  0.519917  1
  Al  Al115  1  0.511887  0.805377  0.586574  1
  Al  Al116  1  0.511887  0.574602  0.542141  1
  Al  Al117  1  0.511887  0.189980  0.564359  1
  Al  Al118  1  0.761887  0.074602  0.542139  1
  Al  Al119  1  0.761888  0.689986  0.564361  1
  Al  Al120  1  0.761888  0.305371  0.586583  1
  Al  Al121  1  0.761885  0.882294  0.553250  1
  Al  Al122  1  0.761885  0.497678  0.575472  1
  Al  Al123  1  0.761885  0.113063  0.597695  1
  Al  Al124  1  1.011887  0.997669  0.575466  1
  Al  Al125  1  1.011887  0.766909  0.531025  1
  Al  Al126  1  1.011887  0.382287  0.553249  1
  Al  Al127  1  0.261888  0.882294  0.553250  1
  Al  Al128  1  0.261888  0.497678  0.575472  1
  Al  Al129  1  0.261888  0.113063  0.597695  1
  Al  Al130  1  0.261886  0.074602  0.542139  1
  Al  Al131  1  0.261885  0.689986  0.564361  1
  Al  Al132  1  0.261885  0.305371  0.586583  1
  Al  Al133  1  0.511887  0.651711  0.653225  1
  Al  Al134  1  0.511887  0.420707  0.608825  1
  Al  Al135  1  0.511887  0.036195  0.631150  1
  Al  Al136  1  0.761888  0.920755  0.608806  1
  Al  Al137  1  0.761888  0.536139  0.631028  1
  Al  Al138  1  0.761888  0.151524  0.653250  1
  Al  Al139  1  0.761886  0.728447  0.619917  1
  Al  Al140  1  0.761884  0.343831  0.642139  1
  Al  Al141  1  0.761886  0.959216  0.664361  1
  Al  Al142  1  0.011887  0.843818  0.642324  1
  Al  Al143  1  1.011887  0.613049  0.597686  1
  Al  Al144  1  1.011887  0.228452  0.620012  1
  Al  Al145  1  0.261887  0.728447  0.619917  1
  Al  Al146  1  0.261889  0.343831  0.642139  1
  Al  Al147  1  0.261888  0.959216  0.664361  1
  Al  Al148  1  0.261885  0.920755  0.608806  1
  Al  Al149  1  0.261886  0.536139  0.631028  1
  Al  Al150  1  0.261885  0.151524  0.653250  1
  Al  Al151  1  0.511887  0.519365  0.719781  1
  Al  Al152  1  0.511887  0.265898  0.675844  1
  Al  Al153  1  0.511887  0.882760  0.698228  1
  Al  Al154  1  0.761888  0.766908  0.675473  1
  Al  Al155  1  0.761890  0.382292  0.697695  1
  Al  Al156  1  0.761889  0.997676  0.719917  1
  Al  Al157  1  0.761886  0.574601  0.686584  1
  Al  Al158  1  0.761885  0.189984  0.708806  1
  Al  Al159  1  0.761886  0.805369  0.731028  1
  Al  Al160  1  0.011887  0.684870  0.710643  1
  Al  Al161  1  1.011887  0.458757  0.664630  1
  Al  Al162  1  0.011887  0.074974  0.687163  1
  Al  Al163  1  0.261887  0.574601  0.686584  1
  Al  Al164  1  0.261888  0.189984  0.708806  1
  Al  Al165  1  0.261887  0.805369  0.731028  1
  Al  Al166  1  0.261885  0.766908  0.675473  1
  Al  Al167  1  0.261884  0.382292  0.697695  1
  Al  Al168  1  0.261885  0.997676  0.719917  1
