# generated using pymatgen
data_Nb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97105141
_cell_length_b   9.97104997
_cell_length_c   44.66872054
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Al
_chemical_formula_sum   'Nb80 Al40'
_cell_volume   4441.04691605
_cell_formula_units_Z   40
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  0.103746  0.103749  0.357178  1
  Nb  Nb2  1  0.607501  0.392972  0.305101  1
  Nb  Nb3  1  0.392984  0.607513  0.305101  1
  Nb  Nb4  1  0.896739  0.896737  0.357178  1
  Nb  Nb5  1  0.366664  0.038007  0.356658  1
  Nb  Nb6  1  0.538396  0.136223  0.304685  1
  Nb  Nb7  1  0.462089  0.864262  0.304685  1
  Nb  Nb8  1  0.633821  0.962478  0.356658  1
  Nb  Nb9  1  0.136219  0.538399  0.304687  1
  Nb  Nb10  1  0.864266  0.462086  0.304687  1
  Nb  Nb11  1  0.038017  0.366673  0.356660  1
  Nb  Nb12  1  0.962468  0.633813  0.356660  1
  Nb  Nb13  1  0.322739  0.322764  0.327953  1
  Nb  Nb14  1  0.821593  0.178897  0.383445  1
  Nb  Nb15  1  0.178892  0.821588  0.383445  1
  Nb  Nb16  1  0.677746  0.677722  0.327953  1
  Nb  Nb17  1  0.178644  0.821845  0.327896  1
  Nb  Nb18  1  0.821841  0.178640  0.327896  1
  Nb  Nb19  1  0.318313  0.318283  0.384146  1
  Nb  Nb20  1  0.682173  0.682202  0.384146  1
  Nb  Nb21  1  0.103549  0.103547  0.468928  1
  Nb  Nb22  1  0.603871  0.396629  0.413434  1
  Nb  Nb23  1  0.396614  0.603856  0.413434  1
  Nb  Nb24  1  0.896936  0.896938  0.468928  1
  Nb  Nb25  1  0.367423  0.037625  0.468880  1
  Nb  Nb26  1  0.537363  0.132380  0.413195  1
  Nb  Nb27  1  0.463123  0.868106  0.413195  1
  Nb  Nb28  1  0.633062  0.962860  0.468880  1
  Nb  Nb29  1  0.132387  0.537351  0.413193  1
  Nb  Nb30  1  0.868098  0.463135  0.413193  1
  Nb  Nb31  1  0.037622  0.367424  0.468880  1
  Nb  Nb32  1  0.962863  0.633061  0.468880  1
  Nb  Nb33  1  0.320699  0.320700  0.440432  1
  Nb  Nb34  1  0.820362  0.180124  0.496422  1
  Nb  Nb35  1  0.180123  0.820362  0.496422  1
  Nb  Nb36  1  0.679786  0.679785  0.440432  1
  Nb  Nb37  1  0.180683  0.819799  0.440831  1
  Nb  Nb38  1  0.819802  0.180686  0.440831  1
  Nb  Nb39  1  0.320024  0.320021  0.496850  1
  Nb  Nb40  1  0.680462  0.680465  0.496850  1
  Nb  Nb41  1  0.103703  0.103703  0.580248  1
  Nb  Nb42  1  0.603600  0.396887  0.524645  1
  Nb  Nb43  1  0.396885  0.603598  0.524645  1
  Nb  Nb44  1  0.896782  0.896783  0.580248  1
  Nb  Nb45  1  0.367711  0.037520  0.580402  1
  Nb  Nb46  1  0.537485  0.132760  0.524629  1
  Nb  Nb47  1  0.463000  0.867726  0.524629  1
  Nb  Nb48  1  0.632774  0.962966  0.580402  1
  Nb  Nb49  1  0.132761  0.537486  0.524628  1
  Nb  Nb50  1  0.867724  0.463000  0.524628  1
  Nb  Nb51  1  0.037520  0.367712  0.580402  1
  Nb  Nb52  1  0.962965  0.632773  0.580402  1
  Nb  Nb53  1  0.320245  0.320245  0.552351  1
  Nb  Nb54  1  0.819713  0.180772  0.607830  1
  Nb  Nb55  1  0.180772  0.819714  0.607830  1
  Nb  Nb56  1  0.680240  0.680240  0.552351  1
  Nb  Nb57  1  0.180323  0.820161  0.552629  1
  Nb  Nb58  1  0.820162  0.180325  0.552629  1
  Nb  Nb59  1  0.320302  0.320301  0.608353  1
  Nb  Nb60  1  0.680183  0.680184  0.608353  1
  Nb  Nb61  1  0.105336  0.105337  0.691315  1
  Nb  Nb62  1  0.603417  0.397068  0.636090  1
  Nb  Nb63  1  0.397068  0.603417  0.636090  1
  Nb  Nb64  1  0.895149  0.895148  0.691315  1
  Nb  Nb65  1  0.362546  0.038902  0.691234  1
  Nb  Nb66  1  0.537174  0.132170  0.636486  1
  Nb  Nb67  1  0.463312  0.868315  0.636486  1
  Nb  Nb68  1  0.637939  0.961583  0.691234  1
  Nb  Nb69  1  0.132171  0.537173  0.636486  1
  Nb  Nb70  1  0.868314  0.463312  0.636486  1
  Nb  Nb71  1  0.038902  0.362546  0.691234  1
  Nb  Nb72  1  0.961583  0.637940  0.691234  1
  Nb  Nb73  1  0.319915  0.319915  0.664504  1
  Nb  Nb74  1  0.826446  0.174040  0.716138  1
  Nb  Nb75  1  0.174039  0.826446  0.716138  1
  Nb  Nb76  1  0.680570  0.680570  0.664504  1
  Nb  Nb77  1  0.180778  0.819708  0.664518  1
  Nb  Nb78  1  0.819707  0.180777  0.664518  1
  Nb  Nb79  1  0.318026  0.318026  0.716229  1
  Nb  Nb80  1  0.682460  0.682460  0.716229  1
  Al  Al81  1  0.500243  0.500243  0.358174  1
  Al  Al82  1  0.000243  0.000243  0.308248  1
  Al  Al83  1  0.234596  0.568633  0.358356  1
  Al  Al84  1  0.068465  0.273233  0.304547  1
  Al  Al85  1  0.932020  0.727252  0.304547  1
  Al  Al86  1  0.765889  0.431852  0.358356  1
  Al  Al87  1  0.273233  0.068474  0.304548  1
  Al  Al88  1  0.727252  0.932011  0.304548  1
  Al  Al89  1  0.568604  0.234582  0.358353  1
  Al  Al90  1  0.431881  0.765903  0.358353  1
  Al  Al91  1  0.500243  0.500243  0.469132  1
  Al  Al92  1  0.000243  0.000243  0.413410  1
  Al  Al93  1  0.235134  0.566795  0.468975  1
  Al  Al94  1  0.066130  0.264962  0.413005  1
  Al  Al95  1  0.934355  0.735523  0.413005  1
  Al  Al96  1  0.765351  0.433691  0.468975  1
  Al  Al97  1  0.264964  0.066126  0.413006  1
  Al  Al98  1  0.735522  0.934359  0.413006  1
  Al  Al99  1  0.566802  0.235133  0.468976  1
  Al  Al100  1  0.433683  0.765352  0.468976  1
  Al  Al101  1  0.500243  0.500243  0.580120  1
  Al  Al102  1  0.000243  0.000243  0.524612  1
  Al  Al103  1  0.235044  0.566536  0.580324  1
  Al  Al104  1  0.066768  0.265355  0.524625  1
  Al  Al105  1  0.933717  0.735130  0.524625  1
  Al  Al106  1  0.765441  0.433950  0.580324  1
  Al  Al107  1  0.265355  0.066766  0.524625  1
  Al  Al108  1  0.735130  0.933719  0.524625  1
  Al  Al109  1  0.566537  0.235044  0.580324  1
  Al  Al110  1  0.433948  0.765441  0.580324  1
  Al  Al111  1  0.500243  0.500243  0.689712  1
  Al  Al112  1  0.000243  0.000243  0.636178  1
  Al  Al113  1  0.233943  0.567215  0.691389  1
  Al  Al114  1  0.066859  0.264381  0.636177  1
  Al  Al115  1  0.933627  0.736105  0.636177  1
  Al  Al116  1  0.766543  0.433270  0.691389  1
  Al  Al117  1  0.264380  0.066859  0.636176  1
  Al  Al118  1  0.736105  0.933626  0.636176  1
  Al  Al119  1  0.567215  0.233942  0.691389  1
  Al  Al120  1  0.433271  0.766543  0.691389  1
