# generated using pymatgen
data_Nb3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18116609
_cell_length_b   16.10015248
_cell_length_c   49.49959560
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Al
_chemical_formula_sum   'Nb108 Al36'
_cell_volume   5578.12721135
_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  0.314213  0.910460  0.348998  1
  Nb  Nb2  1  1.003565  0.280373  0.305118  1
  Nb  Nb3  1  0.160369  0.596994  0.324643  1
  Nb  Nb4  1  0.083313  0.935890  0.315065  1
  Nb  Nb5  1  0.235179  0.253374  0.337122  1
  Nb  Nb6  1  0.920948  0.624905  0.294785  1
  Nb  Nb7  1  0.752231  0.995893  0.338428  1
  Nb  Nb8  1  0.426306  0.374847  0.296250  1
  Nb  Nb9  1  0.578680  0.681529  0.315539  1
  Nb  Nb10  1  0.659945  0.838221  0.328435  1
  Nb  Nb11  1  0.825809  0.158725  0.350342  1
  Nb  Nb12  1  0.515473  0.522890  0.303780  1
  Nb  Nb13  1  1.003616  0.753169  0.338089  1
  Nb  Nb14  1  0.711181  0.121430  0.297869  1
  Nb  Nb15  1  0.837522  0.439654  0.314225  1
  Nb  Nb16  1  0.264185  0.777513  0.303942  1
  Nb  Nb17  1  0.430135  0.093995  0.324964  1
  Nb  Nb18  1  0.580140  0.410457  0.350028  1
  Nb  Nb19  1  0.797156  0.857850  0.422568  1
  Nb  Nb20  1  0.479660  0.224756  0.373861  1
  Nb  Nb21  1  0.636787  0.541163  0.398886  1
  Nb  Nb22  1  0.559448  0.883808  0.386533  1
  Nb  Nb23  1  0.717159  0.199317  0.409919  1
  Nb  Nb24  1  0.400641  0.567994  0.362757  1
  Nb  Nb25  1  0.221251  0.950125  0.410280  1
  Nb  Nb26  1  0.900672  0.319286  0.362365  1
  Nb  Nb27  1  0.061022  0.634016  0.386627  1
  Nb  Nb28  1  0.139784  0.791879  0.398843  1
  Nb  Nb29  1  0.299022  0.107454  0.421978  1
  Nb  Nb30  1  0.981124  0.477183  0.374473  1
  Nb  Nb31  1  0.469860  0.699718  0.410767  1
  Nb  Nb32  1  0.158195  0.067943  0.361928  1
  Nb  Nb33  1  0.310793  0.383135  0.386337  1
  Nb  Nb34  1  0.730916  0.725599  0.374832  1
  Nb  Nb35  1  0.891720  0.041678  0.398159  1
  Nb  Nb36  1  0.047836  0.357446  0.422146  1
  Nb  Nb37  1  0.272076  0.805248  0.494378  1
  Nb  Nb38  1  0.955867  0.173526  0.446078  1
  Nb  Nb39  1  0.113313  0.488937  0.470324  1
  Nb  Nb40  1  0.034845  0.831667  0.458458  1
  Nb  Nb41  1  0.192753  0.147007  0.482292  1
  Nb  Nb42  1  0.876165  0.515201  0.434483  1
  Nb  Nb43  1  0.693117  0.897569  0.482423  1
  Nb  Nb44  1  0.376029  0.265059  0.434215  1
  Nb  Nb45  1  0.533823  0.580921  0.458585  1
  Nb  Nb46  1  0.614092  0.739352  0.470594  1
  Nb  Nb47  1  0.772050  0.055222  0.494313  1
  Nb  Nb48  1  0.454728  0.422980  0.446443  1
  Nb  Nb49  1  0.942617  0.647077  0.482432  1
  Nb  Nb50  1  0.628032  0.015973  0.434000  1
  Nb  Nb51  1  0.784403  0.330885  0.458246  1
  Nb  Nb52  1  0.205871  0.673330  0.446572  1
  Nb  Nb53  1  0.364305  0.989432  0.470413  1
  Nb  Nb54  1  0.521352  0.304592  0.494339  1
  Nb  Nb55  1  0.746171  0.752333  0.566361  1
  Nb  Nb56  1  0.429814  0.120847  0.518388  1
  Nb  Nb57  1  0.587609  0.436173  0.542411  1
  Nb  Nb58  1  0.509101  0.778848  0.530446  1
  Nb  Nb59  1  0.666920  0.094297  0.554629  1
  Nb  Nb60  1  0.350298  0.462454  0.506440  1
  Nb  Nb61  1  0.167837  0.844881  0.554268  1
  Nb  Nb62  1  0.850494  0.212610  0.506379  1
  Nb  Nb63  1  0.008262  0.528441  0.530290  1
  Nb  Nb64  1  0.088268  0.686573  0.542247  1
  Nb  Nb65  1  0.246663  1.002864  0.566494  1
  Nb  Nb66  1  0.929503  0.370248  0.518315  1
  Nb  Nb67  1  0.417181  0.594306  0.554319  1
  Nb  Nb68  1  0.101177  0.963255  0.506384  1
  Nb  Nb69  1  0.258191  0.278447  0.530323  1
  Nb  Nb70  1  0.679851  0.620582  0.518449  1
  Nb  Nb71  1  0.838094  0.936855  0.542463  1
  Nb  Nb72  1  0.994694  0.251991  0.566696  1
  Nb  Nb73  1  0.221928  0.699416  0.638015  1
  Nb  Nb74  1  0.905290  0.068384  0.590718  1
  Nb  Nb75  1  0.062540  0.384151  0.614530  1
  Nb  Nb76  1  0.985994  0.726814  0.601764  1
  Nb  Nb77  1  0.143576  0.042950  0.626838  1
  Nb  Nb78  1  0.825409  0.409791  0.578155  1
  Nb  Nb79  1  0.641186  0.790547  0.626168  1
  Nb  Nb80  1  0.323837  0.160379  0.578674  1
  Nb  Nb81  1  0.483459  0.475922  0.602360  1
  Nb  Nb82  1  0.561572  0.633100  0.614524  1
  Nb  Nb83  1  0.722487  0.948622  0.638332  1
  Nb  Nb84  1  0.401349  0.317942  0.590429  1
  Nb  Nb85  1  0.892793  0.542159  0.625702  1
  Nb  Nb86  1  0.574647  0.910360  0.578573  1
  Nb  Nb87  1  0.730638  0.226237  0.602450  1
  Nb  Nb88  1  0.153331  0.567988  0.590073  1
  Nb  Nb89  1  0.311929  0.884650  0.614342  1
  Nb  Nb90  1  0.464438  0.200474  0.638816  1
  Nb  Nb91  1  0.701478  0.642382  0.704908  1
  Nb  Nb92  1  0.388410  0.014732  0.663590  1
  Nb  Nb93  1  0.540139  0.334601  0.685191  1
  Nb  Nb94  1  0.459859  0.671521  0.676112  1
  Nb  Nb95  1  0.619629  0.987554  0.695629  1
  Nb  Nb96  1  0.305388  0.356639  0.651548  1
  Nb  Nb97  1  0.106424  0.745656  0.696662  1
  Nb  Nb98  1  0.797548  0.109286  0.650327  1
  Nb  Nb99  1  0.957607  0.430645  0.673589  1
  Nb  Nb100  1  0.041935  0.583704  0.685021  1
  Nb  Nb101  1  0.196924  0.893003  0.704545  1
  Nb  Nb102  1  0.871047  0.271635  0.661706  1
  Nb  Nb103  1  0.361194  0.489846  0.696239  1
  Nb  Nb104  1  0.042693  0.857432  0.650577  1
  Nb  Nb105  1  0.193426  0.173701  0.675626  1
  Nb  Nb106  1  0.623211  0.513610  0.664205  1
  Nb  Nb107  1  0.784885  0.827821  0.686399  1
  Nb  Nb108  1  0.909498  0.145276  0.702459  1
  Al  Al109  1  0.888333  0.794718  0.292105  1
  Al  Al110  1  0.064890  0.106112  0.310983  1
  Al  Al111  1  0.198646  0.427896  0.334295  1
  Al  Al112  1  0.477734  0.946367  0.301367  1
  Al  Al113  1  0.623815  0.267378  0.321564  1
  Al  Al114  1  0.782153  0.581585  0.346540  1
  Al  Al115  1  0.359432  0.738078  0.357644  1
  Al  Al116  1  0.524269  0.053486  0.379034  1
  Al  Al117  1  0.678223  0.370266  0.404513  1
  Al  Al118  1  0.943713  0.895507  0.369413  1
  Al  Al119  1  0.100182  0.212969  0.391953  1
  Al  Al120  1  0.256651  0.528700  0.416168  1
  Al  Al121  1  0.837213  0.686245  0.428731  1
  Al  Al122  1  0.996179  1.002692  0.452291  1
  Al  Al123  1  0.152742  0.317874  0.476267  1
  Al  Al124  1  0.416750  0.844822  0.440568  1
  Al  Al125  1  0.574318  0.160071  0.464199  1
  Al  Al126  1  0.731795  0.475631  0.488411  1
  Al  Al127  1  0.311269  0.633807  0.500441  1
  Al  Al128  1  0.469865  0.950013  0.524453  1
  Al  Al129  1  0.626248  0.265083  0.548365  1
  Al  Al130  1  0.890581  0.792049  0.512448  1
  Al  Al131  1  0.048258  0.107782  0.536476  1
  Al  Al132  1  0.205853  0.423131  0.560297  1
  Al  Al133  1  0.784241  0.581125  0.572523  1
  Al  Al134  1  0.944358  0.897674  0.596148  1
  Al  Al135  1  0.098632  0.213597  0.621343  1
  Al  Al136  1  0.365829  0.738938  0.584442  1
  Al  Al137  1  0.522667  0.055064  0.608798  1
  Al  Al138  1  0.679507  0.372975  0.631329  1
  Al  Al139  1  0.264027  0.528953  0.643172  1
  Al  Al140  1  0.424350  0.840527  0.666286  1
  Al  Al141  1  0.557733  0.162281  0.689486  1
  Al  Al142  1  0.841038  0.686234  0.653840  1
  Al  Al143  1  0.999425  1.000048  0.679111  1
  Al  Al144  1  0.143565  0.319475  0.698875  1
