# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48060597
_cell_length_b   16.02697386
_cell_length_c   48.57707251
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.84480722
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb32 Al96'
_cell_volume   4204.05785841
_cell_formula_units_Z   32
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  0.513768  0.090025  0.295128  1
  Nb  Nb2  1  0.756238  0.574967  0.322906  1
  Nb  Nb3  1  0.892532  0.847553  0.281239  1
  Nb  Nb4  1  0.135003  0.332497  0.309017  1
  Nb  Nb5  1  0.998709  0.059910  0.350683  1
  Nb  Nb6  1  0.241179  0.544853  0.378461  1
  Nb  Nb7  1  0.377473  0.817438  0.336794  1
  Nb  Nb8  1  0.619944  0.302381  0.364572  1
  Nb  Nb9  1  0.483650  0.029795  0.406239  1
  Nb  Nb10  1  0.726120  0.514738  0.434017  1
  Nb  Nb11  1  0.862414  0.787323  0.392350  1
  Nb  Nb12  1  0.104885  0.272267  0.420128  1
  Nb  Nb13  1  0.968591  0.999680  0.461795  1
  Nb  Nb14  1  0.211062  0.484623  0.489572  1
  Nb  Nb15  1  0.347356  0.757209  0.447906  1
  Nb  Nb16  1  0.589826  0.242152  0.475683  1
  Nb  Nb17  1  0.453532  0.969565  0.517350  1
  Nb  Nb18  1  0.696003  0.454508  0.545128  1
  Nb  Nb19  1  0.832297  0.727094  0.503461  1
  Nb  Nb20  1  0.074767  0.212037  0.531239  1
  Nb  Nb21  1  0.938473  0.939450  0.572906  1
  Nb  Nb22  1  0.180944  0.424393  0.600684  1
  Nb  Nb23  1  0.317238  0.696980  0.559017  1
  Nb  Nb24  1  0.559708  0.181922  0.586795  1
  Nb  Nb25  1  0.423414  0.909336  0.628461  1
  Nb  Nb26  1  0.665885  0.394279  0.656239  1
  Nb  Nb27  1  0.802179  0.666865  0.614572  1
  Nb  Nb28  1  0.044649  0.151807  0.642350  1
  Nb  Nb29  1  0.908355  0.879221  0.684017  1
  Nb  Nb30  1  0.150826  0.364164  0.711794  1
  Nb  Nb31  1  0.287120  0.636750  0.670128  1
  Nb  Nb32  1  0.529590  0.121691  0.697906  1
  Al  Al33  1  0.013436  0.089358  0.295808  1
  Al  Al34  1  0.255649  0.573788  0.322583  1
  Al  Al35  1  0.195620  0.953731  0.315961  1
  Al  Al36  1  0.953148  0.468790  0.288184  1
  Al  Al37  1  0.695621  0.953732  0.315961  1
  Al  Al38  1  0.453153  0.468791  0.288184  1
  Al  Al39  1  0.395204  0.852892  0.282460  1
  Al  Al40  1  0.633601  0.329690  0.307989  1
  Al  Al41  1  0.816855  0.196203  0.329850  1
  Al  Al42  1  0.574385  0.711259  0.302072  1
  Al  Al43  1  0.316857  0.196204  0.329850  1
  Al  Al44  1  0.074384  0.711260  0.302072  1
  Al  Al45  1  0.498718  0.059926  0.350646  1
  Al  Al46  1  0.741213  0.544918  0.378334  1
  Al  Al47  1  0.680561  0.923616  0.371517  1
  Al  Al48  1  0.438091  0.438674  0.343739  1
  Al  Al49  1  0.180562  0.923617  0.371517  1
  Al  Al50  1  0.938091  0.438675  0.343739  1
  Al  Al51  1  0.877327  0.817144  0.336633  1
  Al  Al52  1  0.120111  0.302714  0.364522  1
  Al  Al53  1  0.301797  0.166088  0.385406  1
  Al  Al54  1  0.059326  0.681144  0.357628  1
  Al  Al55  1  0.801797  0.166089  0.385406  1
  Al  Al56  1  0.559326  0.681145  0.357628  1
  Al  Al57  1  0.983654  0.029802  0.406226  1
  Al  Al58  1  0.226120  0.514737  0.434019  1
  Al  Al59  1  0.165502  0.893501  0.427072  1
  Al  Al60  1  0.923032  0.408559  0.399295  1
  Al  Al61  1  0.665503  0.893502  0.427072  1
  Al  Al62  1  0.423033  0.408560  0.399295  1
  Al  Al63  1  0.362420  0.787335  0.392330  1
  Al  Al64  1  0.604881  0.272258  0.420141  1
  Al  Al65  1  0.786738  0.135973  0.440961  1
  Al  Al66  1  0.544267  0.651030  0.413183  1
  Al  Al67  1  0.286738  0.135974  0.440961  1
  Al  Al68  1  0.044268  0.651031  0.413183  1
  Al  Al69  1  0.468591  0.999680  0.461795  1
  Al  Al70  1  0.711061  0.484622  0.489574  1
  Al  Al71  1  0.650444  0.863386  0.482628  1
  Al  Al72  1  0.407973  0.378444  0.454850  1
  Al  Al73  1  0.150444  0.863388  0.482628  1
  Al  Al74  1  0.907973  0.378445  0.454850  1
  Al  Al75  1  0.847355  0.757208  0.447907  1
  Al  Al76  1  0.089826  0.242151  0.475685  1
  Al  Al77  1  0.271679  0.105858  0.496517  1
  Al  Al78  1  0.029208  0.620915  0.468739  1
  Al  Al79  1  0.771680  0.105859  0.496517  1
  Al  Al80  1  0.529209  0.620916  0.468739  1
  Al  Al81  1  0.953533  0.969567  0.517348  1
  Al  Al82  1  0.196003  0.454509  0.545127  1
  Al  Al83  1  0.135384  0.833272  0.538183  1
  Al  Al84  1  0.892914  0.348329  0.510406  1
  Al  Al85  1  0.635385  0.833273  0.538183  1
  Al  Al86  1  0.392915  0.348330  0.510406  1
  Al  Al87  1  0.332297  0.727095  0.503460  1
  Al  Al88  1  0.574768  0.212038  0.531238  1
  Al  Al89  1  0.756620  0.075743  0.552072  1
  Al  Al90  1  0.514149  0.590801  0.524295  1
  Al  Al91  1  0.256620  0.075744  0.552072  1
  Al  Al92  1  0.014150  0.590802  0.524295  1
  Al  Al93  1  0.438475  0.939455  0.572898  1
  Al  Al94  1  0.680938  0.424382  0.600705  1
  Al  Al95  1  0.620326  0.803157  0.593739  1
  Al  Al96  1  0.377855  0.318214  0.565961  1
  Al  Al97  1  0.120327  0.803158  0.593739  1
  Al  Al98  1  0.877856  0.318216  0.565961  1
  Al  Al99  1  0.817238  0.696980  0.559016  1
  Al  Al100  1  0.059712  0.181930  0.586782  1
  Al  Al101  1  0.241561  0.045628  0.607628  1
  Al  Al102  1  0.999090  0.560686  0.579850  1
  Al  Al103  1  0.741561  0.045629  0.607628  1
  Al  Al104  1  0.499091  0.560687  0.579850  1
  Al  Al105  1  0.923374  0.909257  0.628602  1
  Al  Al106  1  0.166033  0.394576  0.656401  1
  Al  Al107  1  0.105267  0.773042  0.649295  1
  Al  Al108  1  0.862796  0.288099  0.621517  1
  Al  Al109  1  0.605267  0.773044  0.649295  1
  Al  Al110  1  0.362797  0.288101  0.621517  1
  Al  Al111  1  0.302146  0.666800  0.614700  1
  Al  Al112  1  0.544483  0.151475  0.642402  1
  Al  Al113  1  0.726502  0.015513  0.663183  1
  Al  Al114  1  0.484032  0.530572  0.635406  1
  Al  Al115  1  0.226502  0.015514  0.663183  1
  Al  Al116  1  0.984032  0.530573  0.635406  1
  Al  Al117  1  0.408258  0.879027  0.684631  1
  Al  Al118  1  0.648273  0.359062  0.710575  1
  Al  Al119  1  0.590209  0.742928  0.704850  1
  Al  Al120  1  0.347736  0.257984  0.677072  1
  Al  Al121  1  0.090208  0.742930  0.704850  1
  Al  Al122  1  0.847738  0.257985  0.677072  1
  Al  Al123  1  0.787645  0.637800  0.670428  1
  Al  Al124  1  0.031024  0.124561  0.698954  1
  Al  Al125  1  0.211439  0.985397  0.718739  1
  Al  Al126  1  0.968973  0.500457  0.690961  1
  Al  Al127  1  0.711445  0.985398  0.718739  1
  Al  Al128  1  0.468973  0.500458  0.690961  1
