# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.44180935
_cell_length_b   13.98671646
_cell_length_c   50.84182340
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.99857159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb72 Al216'
_cell_volume   9459.14771706
_cell_formula_units_Z   72
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  0.130251  0.260502  0.375003  1
  Nb  Nb2  1  0.796918  0.260502  0.375003  1
  Nb  Nb3  1  0.639521  0.612375  0.300929  1
  Nb  Nb4  1  0.463585  0.260502  0.375003  1
  Nb  Nb5  1  0.306187  0.612375  0.300929  1
  Nb  Nb6  1  0.384886  0.436439  0.337966  1
  Nb  Nb7  1  0.972854  0.612375  0.300929  1
  Nb  Nb8  1  0.051553  0.436439  0.337966  1
  Nb  Nb9  1  0.718219  0.436439  0.337966  1
  Nb  Nb10  1  0.924235  0.848470  0.356484  1
  Nb  Nb11  1  0.590902  0.848470  0.356484  1
  Nb  Nb12  1  0.433505  0.200344  0.282410  1
  Nb  Nb13  1  0.257568  0.848470  0.356484  1
  Nb  Nb14  1  0.100172  0.200344  0.282410  1
  Nb  Nb15  1  0.178870  0.024407  0.319447  1
  Nb  Nb16  1  0.766839  0.200344  0.282410  1
  Nb  Nb17  1  0.845537  0.024407  0.319447  1
  Nb  Nb18  1  0.512203  0.024407  0.319447  1
  Nb  Nb19  1  0.366347  0.732693  0.486114  1
  Nb  Nb20  1  0.033013  0.732693  0.486114  1
  Nb  Nb21  1  0.875616  0.084566  0.412040  1
  Nb  Nb22  1  0.699680  0.732693  0.486114  1
  Nb  Nb23  1  0.542283  0.084566  0.412040  1
  Nb  Nb24  1  0.620981  0.908629  0.449077  1
  Nb  Nb25  1  0.208950  0.084566  0.412040  1
  Nb  Nb26  1  0.287648  0.908629  0.449077  1
  Nb  Nb27  1  0.954315  0.908629  0.449077  1
  Nb  Nb28  1  0.160331  0.320661  0.467595  1
  Nb  Nb29  1  0.826997  0.320661  0.467595  1
  Nb  Nb30  1  0.669600  0.672534  0.393521  1
  Nb  Nb31  1  0.493664  0.320661  0.467595  1
  Nb  Nb32  1  0.336267  0.672534  0.393521  1
  Nb  Nb33  1  0.414966  0.496598  0.430558  1
  Nb  Nb34  1  0.002934  0.672534  0.393521  1
  Nb  Nb35  1  0.081632  0.496598  0.430558  1
  Nb  Nb36  1  0.748299  0.496598  0.430558  1
  Nb  Nb37  1  0.602442  0.204884  0.597225  1
  Nb  Nb38  1  0.269109  0.204884  0.597225  1
  Nb  Nb39  1  0.111712  0.556757  0.523151  1
  Nb  Nb40  1  0.935775  0.204884  0.597225  1
  Nb  Nb41  1  0.778378  0.556757  0.523151  1
  Nb  Nb42  1  0.857077  0.380820  0.560188  1
  Nb  Nb43  1  0.445045  0.556757  0.523151  1
  Nb  Nb44  1  0.523744  0.380820  0.560188  1
  Nb  Nb45  1  0.190410  0.380820  0.560188  1
  Nb  Nb46  1  0.396426  0.792852  0.578706  1
  Nb  Nb47  1  0.063093  0.792852  0.578706  1
  Nb  Nb48  1  0.905696  0.144725  0.504632  1
  Nb  Nb49  1  0.729760  0.792852  0.578706  1
  Nb  Nb50  1  0.572363  0.144725  0.504632  1
  Nb  Nb51  1  0.651061  0.968789  0.541669  1
  Nb  Nb52  1  0.239029  0.144725  0.504632  1
  Nb  Nb53  1  0.317728  0.968789  0.541669  1
  Nb  Nb54  1  0.984394  0.968789  0.541669  1
  Nb  Nb55  1  0.838537  0.677075  0.708336  1
  Nb  Nb56  1  0.505204  0.677075  0.708336  1
  Nb  Nb57  1  0.347807  0.028948  0.634262  1
  Nb  Nb58  1  0.171871  0.677075  0.708336  1
  Nb  Nb59  1  0.014474  0.028948  0.634262  1
  Nb  Nb60  1  0.093172  0.853011  0.671299  1
  Nb  Nb61  1  0.681141  0.028948  0.634262  1
  Nb  Nb62  1  0.759839  0.853011  0.671299  1
  Nb  Nb63  1  0.426506  0.853011  0.671299  1
  Nb  Nb64  1  0.632521  0.265043  0.689817  1
  Nb  Nb65  1  0.299188  0.265043  0.689817  1
  Nb  Nb66  1  0.141791  0.616916  0.615743  1
  Nb  Nb67  1  0.965855  0.265043  0.689817  1
  Nb  Nb68  1  0.808458  0.616916  0.615743  1
  Nb  Nb69  1  0.887156  0.440979  0.652780  1
  Nb  Nb70  1  0.475125  0.616916  0.615743  1
  Nb  Nb71  1  0.553823  0.440979  0.652780  1
  Nb  Nb72  1  0.220490  0.440979  0.652780  1
  Al  Al73  1  0.805969  0.611938  0.301348  1
  Al  Al74  1  0.472636  0.611938  0.301348  1
  Al  Al75  1  0.551587  0.436507  0.337781  1
  Al  Al76  1  0.139303  0.611938  0.301348  1
  Al  Al77  1  0.218254  0.436507  0.337781  1
  Al  Al78  1  0.296888  0.260443  0.374969  1
  Al  Al79  1  0.884920  0.436507  0.337781  1
  Al  Al80  1  0.963555  0.260443  0.374969  1
  Al  Al81  1  0.630222  0.260443  0.374969  1
  Al  Al82  1  0.943910  0.054486  0.365743  1
  Al  Al83  1  0.610577  0.054486  0.365743  1
  Al  Al84  1  0.453180  0.406359  0.291669  1
  Al  Al85  1  0.277243  0.054486  0.365743  1
  Al  Al86  1  0.119847  0.406359  0.291669  1
  Al  Al87  1  0.198545  0.230423  0.328706  1
  Al  Al88  1  0.786513  0.406359  0.291669  1
  Al  Al89  1  0.865211  0.230423  0.328706  1
  Al  Al90  1  0.531878  0.230423  0.328706  1
  Al  Al91  1  0.110577  0.054486  0.365743  1
  Al  Al92  1  0.777243  0.054486  0.365743  1
  Al  Al93  1  0.619846  0.406359  0.291669  1
  Al  Al94  1  0.443910  0.054486  0.365743  1
  Al  Al95  1  0.286513  0.406359  0.291669  1
  Al  Al96  1  0.365212  0.230423  0.328706  1
  Al  Al97  1  0.953179  0.406359  0.291669  1
  Al  Al98  1  0.031878  0.230423  0.328706  1
  Al  Al99  1  0.698545  0.230423  0.328706  1
  Al  Al100  1  0.013673  0.027345  0.317545  1
  Al  Al101  1  0.680339  0.027345  0.317545  1
  Al  Al102  1  0.757554  0.848442  0.356401  1
  Al  Al103  1  0.347006  0.027345  0.317545  1
  Al  Al104  1  0.424221  0.848442  0.356401  1
  Al  Al105  1  0.257015  0.180697  0.284203  1
  Al  Al106  1  0.090888  0.848442  0.356401  1
  Al  Al107  1  0.923682  0.180697  0.284203  1
  Al  Al108  1  0.590348  0.180697  0.284203  1
  Al  Al109  1  0.992529  0.818391  0.310188  1
  Al  Al110  1  0.659196  0.818391  0.310188  1
  Al  Al111  1  0.737894  0.642454  0.347225  1
  Al  Al112  1  0.325862  0.818391  0.310188  1
  Al  Al113  1  0.404561  0.642454  0.347225  1
  Al  Al114  1  0.483259  0.466518  0.384262  1
  Al  Al115  1  0.071227  0.642454  0.347225  1
  Al  Al116  1  0.149926  0.466518  0.384262  1
  Al  Al117  1  0.816592  0.466518  0.384262  1
  Al  Al118  1  0.825862  0.818391  0.310188  1
  Al  Al119  1  0.492529  0.818391  0.310188  1
  Al  Al120  1  0.571227  0.642455  0.347225  1
  Al  Al121  1  0.159196  0.818391  0.310188  1
  Al  Al122  1  0.237894  0.642455  0.347225  1
  Al  Al123  1  0.316592  0.466518  0.384262  1
  Al  Al124  1  0.904561  0.642455  0.347225  1
  Al  Al125  1  0.983259  0.466518  0.384262  1
  Al  Al126  1  0.649926  0.466518  0.384262  1
  Al  Al127  1  0.042282  0.084565  0.412042  1
  Al  Al128  1  0.708949  0.084565  0.412042  1
  Al  Al129  1  0.787647  0.908626  0.449077  1
  Al  Al130  1  0.375616  0.084565  0.412042  1
  Al  Al131  1  0.454313  0.908626  0.449077  1
  Al  Al132  1  0.533012  0.732691  0.486114  1
  Al  Al133  1  0.120980  0.908626  0.449077  1
  Al  Al134  1  0.199679  0.732691  0.486114  1
  Al  Al135  1  0.866345  0.732691  0.486114  1
  Al  Al136  1  0.180005  0.526677  0.476854  1
  Al  Al137  1  0.846672  0.526677  0.476854  1
  Al  Al138  1  0.689275  0.878550  0.402780  1
  Al  Al139  1  0.513339  0.526677  0.476854  1
  Al  Al140  1  0.355942  0.878550  0.402780  1
  Al  Al141  1  0.434640  0.702613  0.439817  1
  Al  Al142  1  0.022608  0.878550  0.402780  1
  Al  Al143  1  0.101307  0.702613  0.439817  1
  Al  Al144  1  0.767974  0.702613  0.439817  1
  Al  Al145  1  0.346672  0.526677  0.476854  1
  Al  Al146  1  0.013339  0.526677  0.476854  1
  Al  Al147  1  0.855942  0.878550  0.402780  1
  Al  Al148  1  0.680005  0.526677  0.476854  1
  Al  Al149  1  0.522608  0.878550  0.402780  1
  Al  Al150  1  0.601307  0.702614  0.439817  1
  Al  Al151  1  0.189275  0.878550  0.402780  1
  Al  Al152  1  0.267973  0.702614  0.439817  1
  Al  Al153  1  0.934640  0.702614  0.439817  1
  Al  Al154  1  0.248296  0.496591  0.430559  1
  Al  Al155  1  0.914962  0.496591  0.430559  1
  Al  Al156  1  0.993663  0.320660  0.467595  1
  Al  Al157  1  0.581629  0.496591  0.430559  1
  Al  Al158  1  0.660330  0.320660  0.467595  1
  Al  Al159  1  0.502894  0.672455  0.393534  1
  Al  Al160  1  0.326997  0.320660  0.467595  1
  Al  Al161  1  0.169561  0.672455  0.393534  1
  Al  Al162  1  0.836228  0.672455  0.393534  1
  Al  Al163  1  0.228624  0.290582  0.421299  1
  Al  Al164  1  0.895291  0.290582  0.421299  1
  Al  Al165  1  0.973989  0.114645  0.458336  1
  Al  Al166  1  0.561958  0.290582  0.421299  1
  Al  Al167  1  0.640656  0.114645  0.458336  1
  Al  Al168  1  0.719355  0.938709  0.495373  1
  Al  Al169  1  0.307323  0.114645  0.458336  1
  Al  Al170  1  0.386021  0.938709  0.495373  1
  Al  Al171  1  0.052688  0.938709  0.495373  1
  Al  Al172  1  0.061958  0.290582  0.421299  1
  Al  Al173  1  0.728624  0.290582  0.421299  1
  Al  Al174  1  0.807323  0.114645  0.458336  1
  Al  Al175  1  0.395291  0.290582  0.421299  1
  Al  Al176  1  0.473989  0.114645  0.458336  1
  Al  Al177  1  0.552688  0.938709  0.495373  1
  Al  Al178  1  0.140656  0.114645  0.458336  1
  Al  Al179  1  0.219355  0.938709  0.495373  1
  Al  Al180  1  0.886021  0.938709  0.495373  1
  Al  Al181  1  0.278377  0.556755  0.523151  1
  Al  Al182  1  0.945044  0.556755  0.523151  1
  Al  Al183  1  0.023744  0.380821  0.560187  1
  Al  Al184  1  0.611711  0.556755  0.523151  1
  Al  Al185  1  0.690411  0.380821  0.560187  1
  Al  Al186  1  0.769113  0.204893  0.597224  1
  Al  Al187  1  0.357077  0.380821  0.560187  1
  Al  Al188  1  0.435780  0.204893  0.597224  1
  Al  Al189  1  0.102447  0.204893  0.597224  1
  Al  Al190  1  0.416101  0.998868  0.587966  1
  Al  Al191  1  0.082767  0.998868  0.587966  1
  Al  Al192  1  0.925370  0.350741  0.513891  1
  Al  Al193  1  0.749434  0.998868  0.587966  1
  Al  Al194  1  0.592037  0.350741  0.513891  1
  Al  Al195  1  0.670736  0.174805  0.550928  1
  Al  Al196  1  0.258704  0.350741  0.513891  1
  Al  Al197  1  0.337402  0.174805  0.550928  1
  Al  Al198  1  0.004069  0.174805  0.550928  1
  Al  Al199  1  0.582767  0.998868  0.587966  1
  Al  Al200  1  0.249434  0.998868  0.587966  1
  Al  Al201  1  0.092037  0.350741  0.513891  1
  Al  Al202  1  0.916101  0.998868  0.587966  1
  Al  Al203  1  0.758704  0.350741  0.513891  1
  Al  Al204  1  0.837402  0.174805  0.550928  1
  Al  Al205  1  0.425370  0.350741  0.513891  1
  Al  Al206  1  0.504069  0.174805  0.550928  1
  Al  Al207  1  0.170736  0.174805  0.550928  1
  Al  Al208  1  0.484393  0.968787  0.541669  1
  Al  Al209  1  0.151060  0.968787  0.541669  1
  Al  Al210  1  0.229761  0.792854  0.578705  1
  Al  Al211  1  0.817727  0.968787  0.541669  1
  Al  Al212  1  0.896427  0.792854  0.578705  1
  Al  Al213  1  0.739028  0.144723  0.504632  1
  Al  Al214  1  0.563094  0.792854  0.578705  1
  Al  Al215  1  0.405695  0.144723  0.504632  1
  Al  Al216  1  0.072362  0.144723  0.504632  1
  Al  Al217  1  0.464720  0.762773  0.532410  1
  Al  Al218  1  0.131386  0.762773  0.532410  1
  Al  Al219  1  0.210085  0.586836  0.569447  1
  Al  Al220  1  0.798053  0.762773  0.532410  1
  Al  Al221  1  0.876752  0.586836  0.569447  1
  Al  Al222  1  0.955450  0.410900  0.606484  1
  Al  Al223  1  0.543418  0.586836  0.569447  1
  Al  Al224  1  0.622117  0.410900  0.606484  1
  Al  Al225  1  0.288783  0.410900  0.606484  1
  Al  Al226  1  0.298053  0.762773  0.532410  1
  Al  Al227  1  0.964720  0.762773  0.532410  1
  Al  Al228  1  0.043418  0.586836  0.569447  1
  Al  Al229  1  0.631386  0.762773  0.532410  1
  Al  Al230  1  0.710085  0.586836  0.569447  1
  Al  Al231  1  0.788783  0.410900  0.606484  1
  Al  Al232  1  0.376752  0.586836  0.569447  1
  Al  Al233  1  0.455450  0.410900  0.606484  1
  Al  Al234  1  0.122117  0.410900  0.606484  1
  Al  Al235  1  0.514508  0.029015  0.634378  1
  Al  Al236  1  0.181174  0.029015  0.634378  1
  Al  Al237  1  0.258580  0.850493  0.671255  1
  Al  Al238  1  0.847841  0.029015  0.634378  1
  Al  Al239  1  0.925247  0.850493  0.671255  1
  Al  Al240  1  0.006514  0.679695  0.707975  1
  Al  Al241  1  0.591913  0.850493  0.671255  1
  Al  Al242  1  0.673181  0.679695  0.707975  1
  Al  Al243  1  0.339848  0.679695  0.707975  1
  Al  Al244  1  0.652196  0.471059  0.699077  1
  Al  Al245  1  0.318863  0.471059  0.699077  1
  Al  Al246  1  0.161466  0.822932  0.625003  1
  Al  Al247  1  0.985529  0.471059  0.699077  1
  Al  Al248  1  0.828133  0.822932  0.625003  1
  Al  Al249  1  0.906831  0.646995  0.662040  1
  Al  Al250  1  0.494799  0.822932  0.625003  1
  Al  Al251  1  0.573498  0.646995  0.662040  1
  Al  Al252  1  0.240164  0.646995  0.662040  1
  Al  Al253  1  0.818863  0.471059  0.699077  1
  Al  Al254  1  0.485529  0.471059  0.699077  1
  Al  Al255  1  0.328133  0.822932  0.625003  1
  Al  Al256  1  0.152196  0.471059  0.699077  1
  Al  Al257  1  0.994799  0.822932  0.625003  1
  Al  Al258  1  0.073498  0.646995  0.662040  1
  Al  Al259  1  0.661466  0.822932  0.625003  1
  Al  Al260  1  0.740165  0.646995  0.662040  1
  Al  Al261  1  0.406831  0.646995  0.662040  1
  Al  Al262  1  0.720359  0.440718  0.652925  1
  Al  Al263  1  0.387026  0.440718  0.652925  1
  Al  Al264  1  0.465444  0.264221  0.689689  1
  Al  Al265  1  0.053692  0.440718  0.652925  1
  Al  Al266  1  0.132111  0.264221  0.689689  1
  Al  Al267  1  0.975119  0.616905  0.615750  1
  Al  Al268  1  0.798777  0.264221  0.689689  1
  Al  Al269  1  0.641786  0.616905  0.615750  1
  Al  Al270  1  0.308452  0.616905  0.615750  1
  Al  Al271  1  0.700815  0.234964  0.643521  1
  Al  Al272  1  0.367482  0.234964  0.643521  1
  Al  Al273  1  0.446181  0.059027  0.680558  1
  Al  Al274  1  0.034148  0.234964  0.643521  1
  Al  Al275  1  0.112847  0.059027  0.680558  1
  Al  Al276  1  0.191544  0.883090  0.717595  1
  Al  Al277  1  0.779514  0.059027  0.680558  1
  Al  Al278  1  0.858211  0.883090  0.717595  1
  Al  Al279  1  0.524878  0.883090  0.717595  1
  Al  Al280  1  0.534149  0.234964  0.643521  1
  Al  Al281  1  0.200815  0.234964  0.643521  1
  Al  Al282  1  0.279513  0.059027  0.680558  1
  Al  Al283  1  0.867482  0.234964  0.643521  1
  Al  Al284  1  0.946180  0.059027  0.680558  1
  Al  Al285  1  0.024879  0.883090  0.717595  1
  Al  Al286  1  0.612847  0.059027  0.680558  1
  Al  Al287  1  0.691545  0.883090  0.717595  1
  Al  Al288  1  0.358212  0.883090  0.717595  1
