# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87537485
_cell_length_b   19.41681018
_cell_length_c   49.66204639
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb28 Al84'
_cell_volume   3736.94076069
_cell_formula_units_Z   28
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  -0.000000  0.182398  0.296818  1
  Nb  Nb2  1  -0.000000  0.622646  0.328070  1
  Nb  Nb3  1  0.500000  0.842770  0.343696  1
  Nb  Nb4  1  0.500000  0.402521  0.312443  1
  Nb  Nb5  1  -0.000000  0.062891  0.359320  1
  Nb  Nb6  1  1.000000  0.503140  0.390573  1
  Nb  Nb7  1  0.500000  0.723264  0.406197  1
  Nb  Nb8  1  0.500000  0.283014  0.374946  1
  Nb  Nb9  1  -0.000000  0.943384  0.421819  1
  Nb  Nb10  1  1.000000  0.383631  0.453068  1
  Nb  Nb11  1  0.500000  0.603756  0.468696  1
  Nb  Nb12  1  0.500000  0.163507  0.437443  1
  Nb  Nb13  1  -0.000000  0.823879  0.484321  1
  Nb  Nb14  1  1.000000  0.264124  0.515571  1
  Nb  Nb15  1  0.500000  0.484250  0.531198  1
  Nb  Nb16  1  0.500000  0.044002  0.499945  1
  Nb  Nb17  1  -0.000000  0.704374  0.546822  1
  Nb  Nb18  1  1.000000  0.144617  0.578068  1
  Nb  Nb19  1  0.500000  0.364742  0.593693  1
  Nb  Nb20  1  0.500000  0.924493  0.562444  1
  Nb  Nb21  1  -0.000000  0.584865  0.609321  1
  Nb  Nb22  1  1.000000  0.025112  0.640571  1
  Nb  Nb23  1  0.500000  0.245232  0.656196  1
  Nb  Nb24  1  0.500000  0.804989  0.624946  1
  Nb  Nb25  1  1.000000  0.465360  0.671823  1
  Nb  Nb26  1  -0.000000  0.905601  0.703068  1
  Nb  Nb27  1  0.500000  0.125727  0.718692  1
  Nb  Nb28  1  0.500000  0.685484  0.687447  1
  Al  Al29  1  0.500000  0.123716  0.326776  1
  Al  Al30  1  0.500000  0.679658  0.299302  1
  Al  Al31  1  -0.000000  0.042461  0.304633  1
  Al  Al32  1  1.000000  0.482709  0.335886  1
  Al  Al33  1  0.500000  0.982707  0.335881  1
  Al  Al34  1  0.500000  0.542461  0.304635  1
  Al  Al35  1  1.000000  0.901639  0.313416  1
  Al  Al36  1  -0.000000  0.457736  0.284631  1
  Al  Al37  1  0.500000  0.262583  0.320258  1
  Al  Al38  1  0.500000  0.822339  0.289009  1
  Al  Al39  1  -0.000000  0.322336  0.289008  1
  Al  Al40  1  -0.000000  0.762585  0.320259  1
  Al  Al41  1  0.500000  0.003140  0.390457  1
  Al  Al42  1  0.500000  0.562882  0.359286  1
  Al  Al43  1  -0.000000  0.922952  0.367131  1
  Al  Al44  1  1.000000  0.363200  0.398381  1
  Al  Al45  1  0.500000  0.863201  0.398384  1
  Al  Al46  1  0.500000  0.422952  0.367131  1
  Al  Al47  1  1.000000  0.783071  0.374775  1
  Al  Al48  1  -0.000000  0.342868  0.343673  1
  Al  Al49  1  0.500000  0.143075  0.382755  1
  Al  Al50  1  0.500000  0.702831  0.351510  1
  Al  Al51  1  -0.000000  0.202829  0.351505  1
  Al  Al52  1  -0.000000  0.643077  0.382758  1
  Al  Al53  1  0.500000  0.883633  0.453069  1
  Al  Al54  1  0.500000  0.443385  0.421820  1
  Al  Al55  1  -0.000000  0.803448  0.429634  1
  Al  Al56  1  1.000000  0.243694  0.460883  1
  Al  Al57  1  0.500000  0.743696  0.460884  1
  Al  Al58  1  0.500000  0.303446  0.429633  1
  Al  Al59  1  1.000000  0.663511  0.437445  1
  Al  Al60  1  -0.000000  0.223266  0.406192  1
  Al  Al61  1  0.500000  0.023570  0.445258  1
  Al  Al62  1  0.500000  0.583326  0.414008  1
  Al  Al63  1  -0.000000  0.083322  0.414008  1
  Al  Al64  1  1.000000  0.523572  0.445260  1
  Al  Al65  1  0.500000  0.764125  0.515571  1
  Al  Al66  1  0.500000  0.323877  0.484319  1
  Al  Al67  1  -0.000000  0.683941  0.492135  1
  Al  Al68  1  1.000000  0.124184  0.523380  1
  Al  Al69  1  0.500000  0.624187  0.523384  1
  Al  Al70  1  0.500000  0.183939  0.492130  1
  Al  Al71  1  1.000000  0.544001  0.499947  1
  Al  Al72  1  1.000000  0.103754  0.468693  1
  Al  Al73  1  0.500000  0.904062  0.507756  1
  Al  Al74  1  0.500000  0.463818  0.476510  1
  Al  Al75  1  -0.000000  0.963816  0.476506  1
  Al  Al76  1  1.000000  0.404061  0.507756  1
  Al  Al77  1  0.500000  0.644617  0.578072  1
  Al  Al78  1  0.500000  0.204369  0.546819  1
  Al  Al79  1  -0.000000  0.564436  0.554634  1
  Al  Al80  1  1.000000  0.004680  0.585883  1
  Al  Al81  1  0.500000  0.504683  0.585885  1
  Al  Al82  1  0.500000  0.064432  0.554633  1
  Al  Al83  1  -0.000000  0.424493  0.562446  1
  Al  Al84  1  1.000000  0.984246  0.531194  1
  Al  Al85  1  0.500000  0.784556  0.570259  1
  Al  Al86  1  0.500000  0.344310  0.539006  1
  Al  Al87  1  -0.000000  0.844311  0.539009  1
  Al  Al88  1  1.000000  0.284556  0.570259  1
  Al  Al89  1  0.500000  0.524933  0.640572  1
  Al  Al90  1  0.500000  0.084833  0.609337  1
  Al  Al91  1  1.000000  0.444927  0.617135  1
  Al  Al92  1  -0.000000  0.885172  0.648381  1
  Al  Al93  1  0.500000  0.385170  0.648381  1
  Al  Al94  1  0.500000  0.944926  0.617131  1
  Al  Al95  1  -0.000000  0.305023  0.625070  1
  Al  Al96  1  1.000000  0.864729  0.593698  1
  Al  Al97  1  0.500000  0.665051  0.632759  1
  Al  Al98  1  0.500000  0.224804  0.601509  1
  Al  Al99  1  -0.000000  0.724805  0.601509  1
  Al  Al100  1  1.000000  0.165049  0.632755  1
  Al  Al101  1  0.500000  0.408583  0.700478  1
  Al  Al102  1  0.500000  0.964877  0.673612  1
  Al  Al103  1  1.000000  0.325420  0.679631  1
  Al  Al104  1  -0.000000  0.765663  0.710883  1
  Al  Al105  1  0.500000  0.265666  0.710883  1
  Al  Al106  1  0.500000  0.825422  0.679634  1
  Al  Al107  1  -0.000000  0.184609  0.688789  1
  Al  Al108  1  1.000000  0.744938  0.656468  1
  Al  Al109  1  0.500000  0.545546  0.695259  1
  Al  Al110  1  0.500000  0.105292  0.664005  1
  Al  Al111  1  1.000000  0.605298  0.664009  1
  Al  Al112  1  1.000000  0.045540  0.695259  1
