# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.97285327
_cell_length_b   17.37586049
_cell_length_c   47.65684452
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.67442561
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb84 Al252'
_cell_volume   11210.8378867
_cell_formula_units_Z   84
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  0.961300  0.355881  0.335882  1
  Nb  Nb2  1  0.338286  0.379880  0.315099  1
  Nb  Nb3  1  0.715481  0.404795  0.294216  1
  Nb  Nb4  1  0.961300  0.855881  0.335882  1
  Nb  Nb5  1  0.338286  0.879880  0.315099  1
  Nb  Nb6  1  0.715481  0.904795  0.294216  1
  Nb  Nb7  1  0.215481  0.154795  0.294216  1
  Nb  Nb8  1  0.461300  0.105881  0.335882  1
  Nb  Nb9  1  0.838286  0.129880  0.315099  1
  Nb  Nb10  1  0.215481  0.654795  0.294216  1
  Nb  Nb11  1  0.461300  0.605881  0.335882  1
  Nb  Nb12  1  0.838286  0.629880  0.315099  1
  Nb  Nb13  1  0.829923  0.282057  0.398432  1
  Nb  Nb14  1  0.207120  0.306970  0.377548  1
  Nb  Nb15  1  0.584104  0.330970  0.356765  1
  Nb  Nb16  1  0.829923  0.782057  0.398432  1
  Nb  Nb17  1  0.207120  0.806970  0.377548  1
  Nb  Nb18  1  0.584104  0.830970  0.356765  1
  Nb  Nb19  1  0.084104  0.080970  0.356765  1
  Nb  Nb20  1  0.329923  0.032057  0.398432  1
  Nb  Nb21  1  0.707120  0.056970  0.377548  1
  Nb  Nb22  1  0.084104  0.580970  0.356765  1
  Nb  Nb23  1  0.329923  0.532057  0.398432  1
  Nb  Nb24  1  0.707120  0.556970  0.377548  1
  Nb  Nb25  1  0.698758  0.209147  0.460881  1
  Nb  Nb26  1  0.075743  0.233146  0.440099  1
  Nb  Nb27  1  0.452939  0.258059  0.419215  1
  Nb  Nb28  1  0.698758  0.709147  0.460881  1
  Nb  Nb29  1  0.075743  0.733146  0.440099  1
  Nb  Nb30  1  0.452939  0.758059  0.419215  1
  Nb  Nb31  1  0.952939  0.008059  0.419215  1
  Nb  Nb32  1  0.198758  0.959147  0.460881  1
  Nb  Nb33  1  0.575743  0.983146  0.440099  1
  Nb  Nb34  1  0.952939  0.508059  0.419215  1
  Nb  Nb35  1  0.198758  0.459147  0.460881  1
  Nb  Nb36  1  0.575743  0.483146  0.440099  1
  Nb  Nb37  1  0.567381  0.135323  0.523432  1
  Nb  Nb38  1  0.944578  0.160235  0.502548  1
  Nb  Nb39  1  0.321562  0.184236  0.481765  1
  Nb  Nb40  1  0.567381  0.635323  0.523432  1
  Nb  Nb41  1  0.944578  0.660235  0.502548  1
  Nb  Nb42  1  0.321562  0.684236  0.481765  1
  Nb  Nb43  1  0.821562  0.934236  0.481765  1
  Nb  Nb44  1  0.067381  0.885323  0.523432  1
  Nb  Nb45  1  0.444578  0.910235  0.502548  1
  Nb  Nb46  1  0.821562  0.434236  0.481765  1
  Nb  Nb47  1  0.067381  0.385323  0.523432  1
  Nb  Nb48  1  0.444578  0.410235  0.502548  1
  Nb  Nb49  1  0.436216  0.062412  0.585881  1
  Nb  Nb50  1  0.813201  0.086411  0.565098  1
  Nb  Nb51  1  0.190396  0.111325  0.544215  1
  Nb  Nb52  1  0.436216  0.562412  0.585881  1
  Nb  Nb53  1  0.813201  0.586411  0.565098  1
  Nb  Nb54  1  0.190396  0.611325  0.544215  1
  Nb  Nb55  1  0.690396  0.861325  0.544215  1
  Nb  Nb56  1  0.936216  0.812412  0.585881  1
  Nb  Nb57  1  0.313201  0.836411  0.565098  1
  Nb  Nb58  1  0.690396  0.361325  0.544215  1
  Nb  Nb59  1  0.936216  0.312412  0.585881  1
  Nb  Nb60  1  0.313201  0.336411  0.565098  1
  Nb  Nb61  1  0.304840  0.988588  0.648432  1
  Nb  Nb62  1  0.682035  0.013500  0.627548  1
  Nb  Nb63  1  0.059019  0.037501  0.606765  1
  Nb  Nb64  1  0.304840  0.488588  0.648432  1
  Nb  Nb65  1  0.682035  0.513500  0.627548  1
  Nb  Nb66  1  0.059019  0.537501  0.606765  1
  Nb  Nb67  1  0.559019  0.787501  0.606765  1
  Nb  Nb68  1  0.804840  0.738588  0.648432  1
  Nb  Nb69  1  0.182035  0.763500  0.627548  1
  Nb  Nb70  1  0.559019  0.287501  0.606765  1
  Nb  Nb71  1  0.804840  0.238588  0.648432  1
  Nb  Nb72  1  0.182035  0.263500  0.627548  1
  Nb  Nb73  1  0.173674  0.915677  0.710881  1
  Nb  Nb74  1  0.550658  0.939676  0.690098  1
  Nb  Nb75  1  0.927854  0.964591  0.669215  1
  Nb  Nb76  1  0.173674  0.415677  0.710881  1
  Nb  Nb77  1  0.550658  0.439676  0.690098  1
  Nb  Nb78  1  0.927854  0.464591  0.669215  1
  Nb  Nb79  1  0.427854  0.714591  0.669215  1
  Nb  Nb80  1  0.673674  0.665677  0.710881  1
  Nb  Nb81  1  0.050658  0.689676  0.690098  1
  Nb  Nb82  1  0.427854  0.214591  0.669215  1
  Nb  Nb83  1  0.673674  0.165677  0.710881  1
  Nb  Nb84  1  0.050658  0.189676  0.690098  1
  Al  Al85  1  0.152403  0.365704  0.324127  1
  Al  Al86  1  0.527303  0.393119  0.304855  1
  Al  Al87  1  0.890356  0.417944  0.286691  1
  Al  Al88  1  0.152403  0.865704  0.324127  1
  Al  Al89  1  0.527303  0.893119  0.304855  1
  Al  Al90  1  0.890356  0.917944  0.286691  1
  Al  Al91  1  0.059647  0.285452  0.289058  1
  Al  Al92  1  0.305466  0.236541  0.330724  1
  Al  Al93  1  0.682663  0.261450  0.309840  1
  Al  Al94  1  0.059647  0.785452  0.289058  1
  Al  Al95  1  0.305466  0.736541  0.330724  1
  Al  Al96  1  0.682663  0.761450  0.309840  1
  Al  Al97  1  0.116922  0.224311  0.341140  1
  Al  Al98  1  0.494119  0.249223  0.320257  1
  Al  Al99  1  0.871101  0.273219  0.299473  1
  Al  Al100  1  0.116922  0.724311  0.341140  1
  Al  Al101  1  0.494119  0.749223  0.320257  1
  Al  Al102  1  0.871101  0.773219  0.299473  1
  Al  Al103  1  0.027303  0.143119  0.304855  1
  Al  Al104  1  0.390356  0.167944  0.286691  1
  Al  Al105  1  0.652403  0.115704  0.324127  1
  Al  Al106  1  0.027303  0.643119  0.304855  1
  Al  Al107  1  0.390356  0.667944  0.286691  1
  Al  Al108  1  0.652403  0.615704  0.324127  1
  Al  Al109  1  0.182663  0.511450  0.309840  1
  Al  Al110  1  0.559647  0.535452  0.289058  1
  Al  Al111  1  0.805466  0.486541  0.330724  1
  Al  Al112  1  0.182663  0.011450  0.309840  1
  Al  Al113  1  0.559647  0.035452  0.289058  1
  Al  Al114  1  0.805466  0.986541  0.330724  1
  Al  Al115  1  0.994119  0.499223  0.320257  1
  Al  Al116  1  0.371101  0.523219  0.299473  1
  Al  Al117  1  0.616922  0.474311  0.341140  1
  Al  Al118  1  0.994119  0.999223  0.320257  1
  Al  Al119  1  0.371101  0.023219  0.299473  1
  Al  Al120  1  0.616922  0.974311  0.341140  1
  Al  Al121  1  0.018554  0.294611  0.387897  1
  Al  Al122  1  0.395728  0.319142  0.367066  1
  Al  Al123  1  0.772556  0.343197  0.346233  1
  Al  Al124  1  0.018554  0.794611  0.387897  1
  Al  Al125  1  0.395728  0.819142  0.367066  1
  Al  Al126  1  0.772556  0.843197  0.346233  1
  Al  Al127  1  0.928482  0.212541  0.351507  1
  Al  Al128  1  0.174301  0.163629  0.393174  1
  Al  Al129  1  0.551286  0.187627  0.372390  1
  Al  Al130  1  0.928482  0.712541  0.351507  1
  Al  Al131  1  0.174301  0.663629  0.393174  1
  Al  Al132  1  0.551286  0.687627  0.372390  1
  Al  Al133  1  0.985757  0.151400  0.403590  1
  Al  Al134  1  0.362742  0.175399  0.382807  1
  Al  Al135  1  0.739937  0.200311  0.361923  1
  Al  Al136  1  0.985757  0.651400  0.403590  1
  Al  Al137  1  0.362742  0.675399  0.382807  1
  Al  Al138  1  0.739937  0.700311  0.361923  1
  Al  Al139  1  0.895728  0.069142  0.367066  1
  Al  Al140  1  0.272556  0.093197  0.346233  1
  Al  Al141  1  0.518554  0.044611  0.387897  1
  Al  Al142  1  0.895728  0.569142  0.367066  1
  Al  Al143  1  0.272556  0.593197  0.346233  1
  Al  Al144  1  0.518554  0.544611  0.387897  1
  Al  Al145  1  0.051286  0.437627  0.372390  1
  Al  Al146  1  0.428482  0.462541  0.351507  1
  Al  Al147  1  0.674301  0.413629  0.393174  1
  Al  Al148  1  0.051286  0.937627  0.372390  1
  Al  Al149  1  0.428482  0.962541  0.351507  1
  Al  Al150  1  0.674301  0.913629  0.393174  1
  Al  Al151  1  0.862742  0.425399  0.382807  1
  Al  Al152  1  0.239937  0.450311  0.361923  1
  Al  Al153  1  0.485757  0.401400  0.403590  1
  Al  Al154  1  0.862742  0.925399  0.382807  1
  Al  Al155  1  0.239937  0.950311  0.361923  1
  Al  Al156  1  0.485757  0.901400  0.403590  1
  Al  Al157  1  0.887255  0.221149  0.450489  1
  Al  Al158  1  0.264357  0.245591  0.429668  1
  Al  Al159  1  0.641426  0.270064  0.408820  1
  Al  Al160  1  0.887255  0.721149  0.450489  1
  Al  Al161  1  0.264357  0.745591  0.429668  1
  Al  Al162  1  0.641426  0.770064  0.408820  1
  Al  Al163  1  0.797105  0.138717  0.414057  1
  Al  Al164  1  0.042925  0.089805  0.455724  1
  Al  Al165  1  0.420121  0.114716  0.434840  1
  Al  Al166  1  0.797105  0.638717  0.414057  1
  Al  Al167  1  0.042925  0.589805  0.455724  1
  Al  Al168  1  0.420121  0.614716  0.434840  1
  Al  Al169  1  0.854380  0.077576  0.466140  1
  Al  Al170  1  0.231577  0.102488  0.445257  1
  Al  Al171  1  0.608560  0.126487  0.424473  1
  Al  Al172  1  0.854380  0.577576  0.466140  1
  Al  Al173  1  0.231577  0.602488  0.445257  1
  Al  Al174  1  0.608560  0.626487  0.424473  1
  Al  Al175  1  0.764357  0.995591  0.429668  1
  Al  Al176  1  0.141426  0.020064  0.408820  1
  Al  Al177  1  0.387255  0.971149  0.450489  1
  Al  Al178  1  0.764357  0.495591  0.429668  1
  Al  Al179  1  0.141426  0.520064  0.408820  1
  Al  Al180  1  0.387255  0.471149  0.450489  1
  Al  Al181  1  0.920121  0.364716  0.434840  1
  Al  Al182  1  0.297105  0.388717  0.414057  1
  Al  Al183  1  0.542925  0.339805  0.455724  1
  Al  Al184  1  0.920121  0.864716  0.434840  1
  Al  Al185  1  0.297105  0.888717  0.414057  1
  Al  Al186  1  0.542925  0.839805  0.455724  1
  Al  Al187  1  0.731577  0.352488  0.445257  1
  Al  Al188  1  0.108560  0.376487  0.424473  1
  Al  Al189  1  0.354380  0.327576  0.466140  1
  Al  Al190  1  0.731577  0.852488  0.445257  1
  Al  Al191  1  0.108560  0.876487  0.424473  1
  Al  Al192  1  0.354380  0.827576  0.466140  1
  Al  Al193  1  0.755976  0.147783  0.512988  1
  Al  Al194  1  0.133069  0.172235  0.492158  1
  Al  Al195  1  0.510161  0.196691  0.471325  1
  Al  Al196  1  0.755976  0.647783  0.512988  1
  Al  Al197  1  0.133069  0.672235  0.492158  1
  Al  Al198  1  0.510161  0.696691  0.471325  1
  Al  Al199  1  0.665939  0.065806  0.476507  1
  Al  Al200  1  0.911759  0.016894  0.518173  1
  Al  Al201  1  0.288744  0.040893  0.497390  1
  Al  Al202  1  0.665939  0.565806  0.476507  1
  Al  Al203  1  0.911759  0.516894  0.518173  1
  Al  Al204  1  0.288744  0.540893  0.497390  1
  Al  Al205  1  0.723215  0.004665  0.528590  1
  Al  Al206  1  0.100200  0.028665  0.507807  1
  Al  Al207  1  0.477395  0.053577  0.486923  1
  Al  Al208  1  0.723215  0.504665  0.528590  1
  Al  Al209  1  0.100200  0.528665  0.507807  1
  Al  Al210  1  0.477395  0.553577  0.486923  1
  Al  Al211  1  0.633069  0.922235  0.492158  1
  Al  Al212  1  0.010161  0.946691  0.471325  1
  Al  Al213  1  0.255976  0.897783  0.512988  1
  Al  Al214  1  0.633069  0.422235  0.492158  1
  Al  Al215  1  0.010161  0.446691  0.471325  1
  Al  Al216  1  0.255976  0.397783  0.512988  1
  Al  Al217  1  0.788744  0.290893  0.497390  1
  Al  Al218  1  0.165939  0.315806  0.476507  1
  Al  Al219  1  0.411759  0.266894  0.518173  1
  Al  Al220  1  0.788744  0.790893  0.497390  1
  Al  Al221  1  0.165939  0.815806  0.476507  1
  Al  Al222  1  0.411759  0.766894  0.518173  1
  Al  Al223  1  0.600200  0.278665  0.507807  1
  Al  Al224  1  0.977395  0.303577  0.486923  1
  Al  Al225  1  0.223215  0.254665  0.528590  1
  Al  Al226  1  0.600200  0.778665  0.507807  1
  Al  Al227  1  0.977395  0.803577  0.486923  1
  Al  Al228  1  0.223215  0.754665  0.528590  1
  Al  Al229  1  0.624699  0.074421  0.575484  1
  Al  Al230  1  0.001787  0.098872  0.554655  1
  Al  Al231  1  0.378886  0.123326  0.533823  1
  Al  Al232  1  0.624699  0.574421  0.575484  1
  Al  Al233  1  0.001787  0.598872  0.554655  1
  Al  Al234  1  0.378886  0.623326  0.533823  1
  Al  Al235  1  0.534562  0.991982  0.539057  1
  Al  Al236  1  0.780383  0.943071  0.580724  1
  Al  Al237  1  0.157579  0.967982  0.559840  1
  Al  Al238  1  0.534562  0.491982  0.539057  1
  Al  Al239  1  0.780383  0.443071  0.580724  1
  Al  Al240  1  0.157579  0.467982  0.559840  1
  Al  Al241  1  0.591838  0.930841  0.591140  1
  Al  Al242  1  0.969034  0.955754  0.570256  1
  Al  Al243  1  0.346018  0.979753  0.549473  1
  Al  Al244  1  0.591838  0.430841  0.591140  1
  Al  Al245  1  0.969034  0.455754  0.570256  1
  Al  Al246  1  0.346018  0.479753  0.549473  1
  Al  Al247  1  0.501787  0.848872  0.554655  1
  Al  Al248  1  0.878886  0.873326  0.533823  1
  Al  Al249  1  0.124699  0.824421  0.575484  1
  Al  Al250  1  0.501787  0.348872  0.554655  1
  Al  Al251  1  0.878886  0.373326  0.533823  1
  Al  Al252  1  0.124699  0.324421  0.575484  1
  Al  Al253  1  0.657579  0.217982  0.559840  1
  Al  Al254  1  0.034562  0.241982  0.539057  1
  Al  Al255  1  0.280383  0.193071  0.580724  1
  Al  Al256  1  0.657579  0.717982  0.559840  1
  Al  Al257  1  0.034562  0.741982  0.539057  1
  Al  Al258  1  0.280383  0.693071  0.580724  1
  Al  Al259  1  0.469034  0.205754  0.570256  1
  Al  Al260  1  0.846018  0.229753  0.549473  1
  Al  Al261  1  0.091838  0.180841  0.591140  1
  Al  Al262  1  0.469034  0.705754  0.570256  1
  Al  Al263  1  0.846018  0.729753  0.549473  1
  Al  Al264  1  0.091838  0.680841  0.591140  1
  Al  Al265  1  0.493249  0.000768  0.638024  1
  Al  Al266  1  0.870533  0.025382  0.617271  1
  Al  Al267  1  0.247608  0.049949  0.596333  1
  Al  Al268  1  0.493249  0.500768  0.638024  1
  Al  Al269  1  0.870533  0.525382  0.617271  1
  Al  Al270  1  0.247608  0.549949  0.596333  1
  Al  Al271  1  0.403397  0.919071  0.601506  1
  Al  Al272  1  0.649218  0.870160  0.643173  1
  Al  Al273  1  0.026202  0.894159  0.622390  1
  Al  Al274  1  0.403397  0.419071  0.601506  1
  Al  Al275  1  0.649218  0.370160  0.643173  1
  Al  Al276  1  0.026202  0.394159  0.622390  1
  Al  Al277  1  0.460673  0.857930  0.653589  1
  Al  Al278  1  0.837657  0.881930  0.632807  1
  Al  Al279  1  0.214852  0.906843  0.611923  1
  Al  Al280  1  0.460673  0.357930  0.653589  1
  Al  Al281  1  0.837657  0.381930  0.632807  1
  Al  Al282  1  0.214852  0.406843  0.611923  1
  Al  Al283  1  0.370533  0.775382  0.617271  1
  Al  Al284  1  0.747608  0.799949  0.596333  1
  Al  Al285  1  0.993249  0.750768  0.638024  1
  Al  Al286  1  0.370533  0.275382  0.617271  1
  Al  Al287  1  0.747608  0.299949  0.596333  1
  Al  Al288  1  0.993249  0.250768  0.638024  1
  Al  Al289  1  0.526202  0.144159  0.622390  1
  Al  Al290  1  0.903397  0.169071  0.601506  1
  Al  Al291  1  0.149218  0.120160  0.643173  1
  Al  Al292  1  0.526202  0.644159  0.622390  1
  Al  Al293  1  0.903397  0.669071  0.601506  1
  Al  Al294  1  0.149218  0.620160  0.643173  1
  Al  Al295  1  0.337657  0.131930  0.632807  1
  Al  Al296  1  0.714852  0.156843  0.611923  1
  Al  Al297  1  0.960673  0.107930  0.653589  1
  Al  Al298  1  0.337657  0.631930  0.632807  1
  Al  Al299  1  0.714852  0.656843  0.611923  1
  Al  Al300  1  0.960673  0.607930  0.653589  1
  Al  Al301  1  0.360876  0.926602  0.700198  1
  Al  Al302  1  0.737261  0.954030  0.680627  1
  Al  Al303  1  0.116346  0.976715  0.659122  1
  Al  Al304  1  0.360876  0.426602  0.700198  1
  Al  Al305  1  0.737261  0.454030  0.680627  1
  Al  Al306  1  0.116346  0.476715  0.659122  1
  Al  Al307  1  0.272020  0.845247  0.664057  1
  Al  Al308  1  0.517841  0.796334  0.705723  1
  Al  Al309  1  0.895036  0.821248  0.684840  1
  Al  Al310  1  0.272020  0.345247  0.664057  1
  Al  Al311  1  0.517841  0.296334  0.705723  1
  Al  Al312  1  0.895036  0.321248  0.684840  1
  Al  Al313  1  0.329296  0.784105  0.716139  1
  Al  Al314  1  0.706492  0.809020  0.695256  1
  Al  Al315  1  0.083475  0.833020  0.674473  1
  Al  Al316  1  0.329296  0.284105  0.716139  1
  Al  Al317  1  0.706492  0.309020  0.695256  1
  Al  Al318  1  0.083475  0.333020  0.674473  1
  Al  Al319  1  0.237261  0.704030  0.680627  1
  Al  Al320  1  0.616346  0.726715  0.659122  1
  Al  Al321  1  0.860876  0.676602  0.700198  1
  Al  Al322  1  0.237261  0.204030  0.680627  1
  Al  Al323  1  0.616346  0.226715  0.659122  1
  Al  Al324  1  0.860876  0.176602  0.700198  1
  Al  Al325  1  0.395036  0.071248  0.684840  1
  Al  Al326  1  0.772020  0.095247  0.664057  1
  Al  Al327  1  0.017841  0.046334  0.705723  1
  Al  Al328  1  0.395036  0.571248  0.684840  1
  Al  Al329  1  0.772020  0.595247  0.664057  1
  Al  Al330  1  0.017841  0.546334  0.705723  1
  Al  Al331  1  0.206492  0.059020  0.695256  1
  Al  Al332  1  0.583475  0.083020  0.674473  1
  Al  Al333  1  0.829296  0.034105  0.716139  1
  Al  Al334  1  0.206492  0.559020  0.695256  1
  Al  Al335  1  0.583475  0.583020  0.674473  1
  Al  Al336  1  0.829296  0.534105  0.716139  1
