# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66560105
_cell_length_b   16.02695115
_cell_length_c   47.36509862
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.79205036
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb48 Al144'
_cell_volume   6539.63994652
_cell_formula_units_Z   48
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  0.679146  0.545652  0.307988  1
  Nb  Nb2  1  0.179146  0.045652  0.307988  1
  Nb  Nb3  1  0.083143  0.522411  0.343672  1
  Nb  Nb4  1  0.583143  0.022411  0.343672  1
  Nb  Nb5  1  0.833143  0.272411  0.343672  1
  Nb  Nb6  1  0.333143  0.772411  0.343672  1
  Nb  Nb7  1  0.429146  0.295652  0.307988  1
  Nb  Nb8  1  0.929146  0.795652  0.307988  1
  Nb  Nb9  1  0.488612  0.498323  0.379416  1
  Nb  Nb10  1  0.988612  0.998323  0.379416  1
  Nb  Nb11  1  0.892609  0.475082  0.415101  1
  Nb  Nb12  1  0.392609  0.975082  0.415101  1
  Nb  Nb13  1  0.642609  0.225082  0.415101  1
  Nb  Nb14  1  0.142609  0.725082  0.415101  1
  Nb  Nb15  1  0.238612  0.248323  0.379416  1
  Nb  Nb16  1  0.738612  0.748323  0.379416  1
  Nb  Nb17  1  0.298078  0.450994  0.450844  1
  Nb  Nb18  1  0.798078  0.950994  0.450844  1
  Nb  Nb19  1  0.702075  0.427753  0.486530  1
  Nb  Nb20  1  0.202075  0.927753  0.486530  1
  Nb  Nb21  1  0.452075  0.177753  0.486530  1
  Nb  Nb22  1  0.952075  0.677753  0.486530  1
  Nb  Nb23  1  0.048078  0.200994  0.450844  1
  Nb  Nb24  1  0.548078  0.700994  0.450844  1
  Nb  Nb25  1  0.107543  0.403666  0.522273  1
  Nb  Nb26  1  0.607543  0.903666  0.522273  1
  Nb  Nb27  1  0.511541  0.380424  0.557958  1
  Nb  Nb28  1  0.011541  0.880424  0.557958  1
  Nb  Nb29  1  0.261541  0.130424  0.557958  1
  Nb  Nb30  1  0.761541  0.630424  0.557958  1
  Nb  Nb31  1  0.857543  0.153666  0.522273  1
  Nb  Nb32  1  0.357543  0.653666  0.522273  1
  Nb  Nb33  1  0.917009  0.356337  0.593702  1
  Nb  Nb34  1  0.417009  0.856337  0.593702  1
  Nb  Nb35  1  0.321007  0.333095  0.629386  1
  Nb  Nb36  1  0.821007  0.833095  0.629386  1
  Nb  Nb37  1  0.071007  0.083095  0.629386  1
  Nb  Nb38  1  0.571007  0.583095  0.629386  1
  Nb  Nb39  1  0.667009  0.106337  0.593702  1
  Nb  Nb40  1  0.167009  0.606337  0.593702  1
  Nb  Nb41  1  0.726474  0.309008  0.665130  1
  Nb  Nb42  1  0.226474  0.809008  0.665130  1
  Nb  Nb43  1  0.130473  0.285766  0.700815  1
  Nb  Nb44  1  0.630473  0.785766  0.700815  1
  Nb  Nb45  1  0.880473  0.035766  0.700815  1
  Nb  Nb46  1  0.380473  0.535766  0.700815  1
  Nb  Nb47  1  0.476474  0.059008  0.665130  1
  Nb  Nb48  1  0.976474  0.559008  0.665130  1
  Al  Al49  1  0.954718  0.560013  0.293235  1
  Al  Al50  1  0.454718  0.060013  0.293235  1
  Al  Al51  1  0.384898  0.531832  0.324338  1
  Al  Al52  1  0.884898  0.031832  0.324338  1
  Al  Al53  1  0.606959  0.403328  0.334744  1
  Al  Al54  1  0.106959  0.903328  0.334744  1
  Al  Al55  1  0.202963  0.426568  0.299059  1
  Al  Al56  1  0.702963  0.926568  0.299059  1
  Al  Al57  1  0.905330  0.414736  0.316916  1
  Al  Al58  1  0.405330  0.914736  0.316916  1
  Al  Al59  1  0.309327  0.391495  0.352601  1
  Al  Al60  1  0.809327  0.891495  0.352601  1
  Al  Al61  1  0.704718  0.310013  0.293235  1
  Al  Al62  1  0.204718  0.810013  0.293235  1
  Al  Al63  1  0.134898  0.281832  0.324338  1
  Al  Al64  1  0.634898  0.781832  0.324338  1
  Al  Al65  1  0.856959  0.653328  0.334744  1
  Al  Al66  1  0.356959  0.153328  0.334744  1
  Al  Al67  1  0.452963  0.676568  0.299059  1
  Al  Al68  1  0.952963  0.176568  0.299059  1
  Al  Al69  1  0.559327  0.641495  0.352601  1
  Al  Al70  1  0.059327  0.141495  0.352601  1
  Al  Al71  1  0.155330  0.664736  0.316916  1
  Al  Al72  1  0.655330  0.164736  0.316916  1
  Al  Al73  1  0.785924  0.510286  0.361532  1
  Al  Al74  1  0.285924  0.010286  0.361532  1
  Al  Al75  1  0.190670  0.486764  0.397158  1
  Al  Al76  1  0.690670  0.986764  0.397158  1
  Al  Al77  1  0.416426  0.355998  0.406172  1
  Al  Al78  1  0.916426  0.855998  0.406172  1
  Al  Al79  1  0.012429  0.379239  0.370487  1
  Al  Al80  1  0.512429  0.879239  0.370487  1
  Al  Al81  1  0.714796  0.367407  0.388345  1
  Al  Al82  1  0.214796  0.867407  0.388345  1
  Al  Al83  1  0.118793  0.344166  0.424029  1
  Al  Al84  1  0.618793  0.844166  0.424029  1
  Al  Al85  1  0.535924  0.260286  0.361532  1
  Al  Al86  1  0.035924  0.760286  0.361532  1
  Al  Al87  1  0.940670  0.236764  0.397158  1
  Al  Al88  1  0.440670  0.736764  0.397158  1
  Al  Al89  1  0.666426  0.605998  0.406172  1
  Al  Al90  1  0.166426  0.105998  0.406172  1
  Al  Al91  1  0.262429  0.629239  0.370487  1
  Al  Al92  1  0.762429  0.129239  0.370487  1
  Al  Al93  1  0.368793  0.594166  0.424029  1
  Al  Al94  1  0.868793  0.094166  0.424029  1
  Al  Al95  1  0.964796  0.617407  0.388345  1
  Al  Al96  1  0.464796  0.117407  0.388345  1
  Al  Al97  1  0.595360  0.463027  0.432992  1
  Al  Al98  1  0.095360  0.963027  0.432992  1
  Al  Al99  1  0.000076  0.439376  0.468686  1
  Al  Al100  1  0.500076  0.939376  0.468686  1
  Al  Al101  1  0.225892  0.308669  0.477601  1
  Al  Al102  1  0.725892  0.808669  0.477601  1
  Al  Al103  1  0.821894  0.331910  0.441916  1
  Al  Al104  1  0.321894  0.831910  0.441916  1
  Al  Al105  1  0.524261  0.320079  0.459773  1
  Al  Al106  1  0.024261  0.820079  0.459773  1
  Al  Al107  1  0.928259  0.296838  0.495458  1
  Al  Al108  1  0.428259  0.796838  0.495458  1
  Al  Al109  1  0.345360  0.213027  0.432992  1
  Al  Al110  1  0.845360  0.713027  0.432992  1
  Al  Al111  1  0.750076  0.189376  0.468686  1
  Al  Al112  1  0.250076  0.689376  0.468686  1
  Al  Al113  1  0.475892  0.558669  0.477601  1
  Al  Al114  1  0.975892  0.058669  0.477601  1
  Al  Al115  1  0.071894  0.581910  0.441916  1
  Al  Al116  1  0.571894  0.081910  0.441916  1
  Al  Al117  1  0.178259  0.546838  0.495458  1
  Al  Al118  1  0.678259  0.046838  0.495458  1
  Al  Al119  1  0.774261  0.570079  0.459773  1
  Al  Al120  1  0.274261  0.070079  0.459773  1
  Al  Al121  1  0.404798  0.415711  0.504402  1
  Al  Al122  1  0.904798  0.915711  0.504402  1
  Al  Al123  1  0.809518  0.392046  0.540116  1
  Al  Al124  1  0.309518  0.892046  0.540116  1
  Al  Al125  1  0.035357  0.261340  0.549029  1
  Al  Al126  1  0.535357  0.761340  0.549029  1
  Al  Al127  1  0.631360  0.284581  0.513344  1
  Al  Al128  1  0.131360  0.784581  0.513344  1
  Al  Al129  1  0.333727  0.272750  0.531202  1
  Al  Al130  1  0.833727  0.772750  0.531202  1
  Al  Al131  1  0.737725  0.249509  0.566887  1
  Al  Al132  1  0.237725  0.749509  0.566887  1
  Al  Al133  1  0.154798  0.165711  0.504402  1
  Al  Al134  1  0.654798  0.665711  0.504402  1
  Al  Al135  1  0.559518  0.142046  0.540116  1
  Al  Al136  1  0.059518  0.642046  0.540116  1
  Al  Al137  1  0.285357  0.511340  0.549029  1
  Al  Al138  1  0.785357  0.011340  0.549029  1
  Al  Al139  1  0.881360  0.534581  0.513344  1
  Al  Al140  1  0.381360  0.034581  0.513344  1
  Al  Al141  1  0.987725  0.499509  0.566887  1
  Al  Al142  1  0.487725  0.999509  0.566887  1
  Al  Al143  1  0.583727  0.522750  0.531202  1
  Al  Al144  1  0.083727  0.022750  0.531202  1
  Al  Al145  1  0.214237  0.368388  0.575824  1
  Al  Al146  1  0.714237  0.868388  0.575824  1
  Al  Al147  1  0.619009  0.344644  0.611672  1
  Al  Al148  1  0.119009  0.844644  0.611672  1
  Al  Al149  1  0.844823  0.214011  0.620458  1
  Al  Al150  1  0.344823  0.714011  0.620458  1
  Al  Al151  1  0.440825  0.237253  0.584773  1
  Al  Al152  1  0.940825  0.737253  0.584773  1
  Al  Al153  1  0.143192  0.225421  0.602630  1
  Al  Al154  1  0.643192  0.725421  0.602630  1
  Al  Al155  1  0.547191  0.202179  0.638315  1
  Al  Al156  1  0.047191  0.702179  0.638315  1
  Al  Al157  1  0.964237  0.118388  0.575824  1
  Al  Al158  1  0.464237  0.618388  0.575824  1
  Al  Al159  1  0.369009  0.094644  0.611672  1
  Al  Al160  1  0.869009  0.594644  0.611672  1
  Al  Al161  1  0.094823  0.464011  0.620458  1
  Al  Al162  1  0.594823  0.964011  0.620458  1
  Al  Al163  1  0.690825  0.487253  0.584773  1
  Al  Al164  1  0.190825  0.987253  0.584773  1
  Al  Al165  1  0.797191  0.452179  0.638315  1
  Al  Al166  1  0.297191  0.952179  0.638315  1
  Al  Al167  1  0.393192  0.475421  0.602630  1
  Al  Al168  1  0.893192  0.975421  0.602630  1
  Al  Al169  1  0.023395  0.320947  0.647442  1
  Al  Al170  1  0.523395  0.820947  0.647442  1
  Al  Al171  1  0.424677  0.299285  0.684139  1
  Al  Al172  1  0.924677  0.799285  0.684139  1
  Al  Al173  1  0.654289  0.166682  0.691886  1
  Al  Al174  1  0.154289  0.666682  0.691886  1
  Al  Al175  1  0.250291  0.189924  0.656201  1
  Al  Al176  1  0.750291  0.689924  0.656201  1
  Al  Al177  1  0.952657  0.178093  0.674059  1
  Al  Al178  1  0.452657  0.678093  0.674059  1
  Al  Al179  1  0.356657  0.154850  0.709743  1
  Al  Al180  1  0.856657  0.654850  0.709743  1
  Al  Al181  1  0.773395  0.070947  0.647442  1
  Al  Al182  1  0.273395  0.570947  0.647442  1
  Al  Al183  1  0.174677  0.049285  0.684139  1
  Al  Al184  1  0.674677  0.549285  0.684139  1
  Al  Al185  1  0.904289  0.416682  0.691886  1
  Al  Al186  1  0.404289  0.916682  0.691886  1
  Al  Al187  1  0.500291  0.439924  0.656201  1
  Al  Al188  1  0.000291  0.939924  0.656201  1
  Al  Al189  1  0.606657  0.404850  0.709743  1
  Al  Al190  1  0.106657  0.904850  0.709743  1
  Al  Al191  1  0.202657  0.428093  0.674059  1
  Al  Al192  1  0.702657  0.928093  0.674059  1
