# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.25500376
_cell_length_b   8.68792668
_cell_length_c   49.85557784
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.89094654
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb42 Al126'
_cell_volume   5255.07781071
_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  0.628800  0.670245  0.302773  1
  Nb  Nb2  1  0.934890  0.609341  0.324995  1
  Nb  Nb3  1  0.322709  0.731149  0.280551  1
  Nb  Nb4  1  0.781844  0.139793  0.313884  1
  Nb  Nb5  1  0.169664  0.261603  0.269440  1
  Nb  Nb6  1  0.475754  0.200698  0.291662  1
  Nb  Nb7  1  0.547070  0.487534  0.369439  1
  Nb  Nb8  1  0.853161  0.426630  0.391662  1
  Nb  Nb9  1  0.240980  0.548439  0.347217  1
  Nb  Nb10  1  0.700116  0.957082  0.380550  1
  Nb  Nb11  1  0.087936  0.078889  0.336106  1
  Nb  Nb12  1  0.394025  0.017986  0.358328  1
  Nb  Nb13  1  0.465342  0.304822  0.436106  1
  Nb  Nb14  1  0.771432  0.243919  0.458328  1
  Nb  Nb15  1  0.159251  0.365727  0.413884  1
  Nb  Nb16  1  0.618387  0.774371  0.447217  1
  Nb  Nb17  1  0.006206  0.896178  0.402773  1
  Nb  Nb18  1  0.312296  0.835274  0.424995  1
  Nb  Nb19  1  0.383613  0.122111  0.502773  1
  Nb  Nb20  1  0.689703  0.061207  0.524995  1
  Nb  Nb21  1  0.077522  0.183015  0.480550  1
  Nb  Nb22  1  0.536658  0.591659  0.513884  1
  Nb  Nb23  1  0.924477  0.713467  0.469439  1
  Nb  Nb24  1  0.230567  0.652563  0.491662  1
  Nb  Nb25  1  0.301884  0.939399  0.569439  1
  Nb  Nb26  1  0.607974  0.878496  0.591662  1
  Nb  Nb27  1  0.995793  0.000303  0.547217  1
  Nb  Nb28  1  0.454929  0.408948  0.580551  1
  Nb  Nb29  1  0.842749  0.530755  0.536106  1
  Nb  Nb30  1  0.148838  0.469852  0.558328  1
  Nb  Nb31  1  0.220155  0.756687  0.636106  1
  Nb  Nb32  1  0.526244  0.695785  0.658328  1
  Nb  Nb33  1  0.914065  0.817592  0.613884  1
  Nb  Nb34  1  0.373200  0.226236  0.647217  1
  Nb  Nb35  1  0.761020  0.348043  0.602773  1
  Nb  Nb36  1  0.067110  0.287140  0.624995  1
  Nb  Nb37  1  0.138427  0.573975  0.702773  1
  Nb  Nb38  1  0.444515  0.513072  0.724995  1
  Nb  Nb39  1  0.832336  0.634881  0.680551  1
  Nb  Nb40  1  0.291471  0.043524  0.713884  1
  Nb  Nb41  1  0.679290  0.165333  0.669440  1
  Nb  Nb42  1  0.985381  0.104429  0.691662  1
  Al  Al43  1  0.819418  0.728245  0.283309  1
  Al  Al44  1  0.130664  0.666954  0.301446  1
  Al  Al45  1  0.435125  0.609495  0.324773  1
  Al  Al46  1  0.608367  0.374569  0.319440  1
  Al  Al47  1  0.996187  0.496374  0.274995  1
  Al  Al48  1  0.302277  0.435470  0.297217  1
  Al  Al49  1  0.802277  0.435472  0.297217  1
  Al  Al50  1  0.108367  0.374567  0.319439  1
  Al  Al51  1  0.496187  0.496379  0.274995  1
  Al  Al52  1  0.669434  0.255024  0.273389  1
  Al  Al53  1  0.976403  0.202189  0.291359  1
  Al  Al54  1  0.282929  0.137640  0.311933  1
  Al  Al55  1  0.761412  0.844116  0.330551  1
  Al  Al56  1  0.149232  0.965924  0.286106  1
  Al  Al57  1  0.455322  0.905018  0.308328  1
  Al  Al58  1  0.649232  0.965923  0.286106  1
  Al  Al59  1  0.955322  0.905021  0.308328  1
  Al  Al60  1  0.261413  0.844116  0.330550  1
  Al  Al61  1  0.740966  0.548429  0.347123  1
  Al  Al62  1  0.047008  0.487766  0.369348  1
  Al  Al63  1  0.353189  0.426624  0.391666  1
  Al  Al64  1  0.526638  0.191856  0.386106  1
  Al  Al65  1  0.914457  0.313664  0.341662  1
  Al  Al66  1  0.220548  0.252760  0.363884  1
  Al  Al67  1  0.720548  0.252760  0.363884  1
  Al  Al68  1  0.026638  0.191856  0.386106  1
  Al  Al69  1  0.414458  0.313664  0.341662  1
  Al  Al70  1  0.588083  0.079249  0.336155  1
  Al  Al71  1  0.893993  0.018047  0.358235  1
  Al  Al72  1  0.200178  0.957181  0.380509  1
  Al  Al73  1  0.679684  0.661404  0.397217  1
  Al  Al74  1  0.067502  0.783212  0.352773  1
  Al  Al75  1  0.373593  0.722307  0.374995  1
  Al  Al76  1  0.567503  0.783212  0.352773  1
  Al  Al77  1  0.873593  0.722309  0.374995  1
  Al  Al78  1  0.179684  0.661404  0.397217  1
  Al  Al79  1  0.659259  0.365724  0.413885  1
  Al  Al80  1  0.965348  0.304825  0.436105  1
  Al  Al81  1  0.271436  0.243915  0.458330  1
  Al  Al82  1  0.444909  0.009144  0.452773  1
  Al  Al83  1  0.832729  0.130952  0.408328  1
  Al  Al84  1  0.138819  0.070049  0.430550  1
  Al  Al85  1  0.638819  0.070048  0.430551  1
  Al  Al86  1  0.944909  0.009145  0.452773  1
  Al  Al87  1  0.332729  0.130953  0.408328  1
  Al  Al88  1  0.506256  0.896119  0.402794  1
  Al  Al89  1  0.812298  0.835281  0.424993  1
  Al  Al90  1  0.118391  0.774371  0.447217  1
  Al  Al91  1  0.597955  0.478693  0.463884  1
  Al  Al92  1  0.985774  0.600500  0.419439  1
  Al  Al93  1  0.291864  0.539596  0.441662  1
  Al  Al94  1  0.485774  0.600501  0.419439  1
  Al  Al95  1  0.791864  0.539597  0.441662  1
  Al  Al96  1  0.097955  0.478692  0.463884  1
  Al  Al97  1  0.577522  0.183015  0.480550  1
  Al  Al98  1  0.883613  0.122111  0.502773  1
  Al  Al99  1  0.189703  0.061207  0.524995  1
  Al  Al100  1  0.363180  0.826433  0.519439  1
  Al  Al101  1  0.751000  0.948240  0.474995  1
  Al  Al102  1  0.057090  0.887337  0.497217  1
  Al  Al103  1  0.557090  0.887336  0.497217  1
  Al  Al104  1  0.863180  0.826434  0.519439  1
  Al  Al105  1  0.251000  0.948241  0.474995  1
  Al  Al106  1  0.424477  0.713464  0.469440  1
  Al  Al107  1  0.730567  0.652564  0.491661  1
  Al  Al108  1  0.036658  0.591659  0.513884  1
  Al  Al109  1  0.516225  0.295982  0.530551  1
  Al  Al110  1  0.904045  0.417789  0.486106  1
  Al  Al111  1  0.210135  0.356885  0.508328  1
  Al  Al112  1  0.404045  0.417789  0.486106  1
  Al  Al113  1  0.710135  0.356885  0.508328  1
  Al  Al114  1  0.016226  0.295981  0.530551  1
  Al  Al115  1  0.495788  0.000308  0.547215  1
  Al  Al116  1  0.801877  0.939390  0.569443  1
  Al  Al117  1  0.107967  0.878505  0.591658  1
  Al  Al118  1  0.281451  0.643721  0.586106  1
  Al  Al119  1  0.669271  0.765529  0.541662  1
  Al  Al120  1  0.975361  0.704626  0.563884  1
  Al  Al121  1  0.475361  0.704625  0.563884  1
  Al  Al122  1  0.781451  0.643722  0.586106  1
  Al  Al123  1  0.169271  0.765530  0.541662  1
  Al  Al124  1  0.342745  0.530759  0.536105  1
  Al  Al125  1  0.648833  0.469849  0.558329  1
  Al  Al126  1  0.954922  0.408949  0.580550  1
  Al  Al127  1  0.434497  0.113270  0.597217  1
  Al  Al128  1  0.822316  0.235077  0.552773  1
  Al  Al129  1  0.128407  0.174173  0.574995  1
  Al  Al130  1  0.322316  0.235078  0.552773  1
  Al  Al131  1  0.628406  0.174174  0.574995  1
  Al  Al132  1  0.934497  0.113269  0.597217  1
  Al  Al133  1  0.414042  0.817593  0.613883  1
  Al  Al134  1  0.720121  0.756623  0.636281  1
  Al  Al135  1  0.026119  0.695536  0.658365  1
  Al  Al136  1  0.199722  0.461009  0.652773  1
  Al  Al137  1  0.587542  0.582818  0.608328  1
  Al  Al138  1  0.893632  0.521915  0.630551  1
  Al  Al139  1  0.393633  0.521913  0.630550  1
  Al  Al140  1  0.699723  0.461010  0.652773  1
  Al  Al141  1  0.087542  0.582818  0.608328  1
  Al  Al142  1  0.260985  0.348065  0.602765  1
  Al  Al143  1  0.567145  0.286927  0.625081  1
  Al  Al144  1  0.873215  0.226168  0.647308  1
  Al  Al145  1  0.352768  0.930559  0.663884  1
  Al  Al146  1  0.740587  0.052365  0.619439  1
  Al  Al147  1  0.046677  0.991461  0.641662  1
  Al  Al148  1  0.240587  0.052367  0.619439  1
  Al  Al149  1  0.546678  0.991462  0.641662  1
  Al  Al150  1  0.852768  0.930556  0.663884  1
  Al  Al151  1  0.332701  0.634911  0.680873  1
  Al  Al152  1  0.637289  0.571300  0.703414  1
  Al  Al153  1  0.946438  0.516571  0.722123  1
  Al  Al154  1  0.117994  0.278295  0.719439  1
  Al  Al155  1  0.505814  0.400105  0.674995  1
  Al  Al156  1  0.811903  0.339204  0.697217  1
  Al  Al157  1  0.311903  0.339203  0.697217  1
  Al  Al158  1  0.617993  0.278299  0.719439  1
  Al  Al159  1  0.005813  0.400106  0.674995  1
  Al  Al160  1  0.179001  0.164789  0.669646  1
  Al  Al161  1  0.484193  0.106958  0.693095  1
  Al  Al162  1  0.793993  0.044703  0.711964  1
  Al  Al163  1  0.271036  0.747839  0.730550  1
  Al  Al164  1  0.658858  0.869654  0.686106  1
  Al  Al165  1  0.964949  0.808750  0.708328  1
  Al  Al166  1  0.158857  0.869657  0.686107  1
  Al  Al167  1  0.464948  0.808751  0.708329  1
  Al  Al168  1  0.771040  0.747843  0.730550  1
