# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66559846
_cell_length_b   8.68792941
_cell_length_c   47.48879124
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.49311625
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb28 Al84'
_cell_volume   3503.38646775
_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  0.228341  0.733291  0.308333  1
  Nb  Nb2  1  0.811763  0.816180  0.275000  1
  Nb  Nb3  1  0.436629  0.191848  0.325000  1
  Nb  Nb4  1  0.020053  0.274736  0.291667  1
  Nb  Nb5  1  0.061496  0.567517  0.375000  1
  Nb  Nb6  1  0.644919  0.650404  0.341667  1
  Nb  Nb7  1  0.269785  0.026072  0.391667  1
  Nb  Nb8  1  0.853208  0.108961  0.358334  1
  Nb  Nb9  1  0.894651  0.401741  0.441667  1
  Nb  Nb10  1  0.478074  0.484629  0.408334  1
  Nb  Nb11  1  0.102940  0.860297  0.458333  1
  Nb  Nb12  1  0.686363  0.943185  0.425000  1
  Nb  Nb13  1  0.727807  0.235965  0.508333  1
  Nb  Nb14  1  0.311229  0.318853  0.475000  1
  Nb  Nb15  1  0.936095  0.694522  0.525000  1
  Nb  Nb16  1  0.519518  0.777410  0.491667  1
  Nb  Nb17  1  0.560962  0.070190  0.575000  1
  Nb  Nb18  1  0.144385  0.153078  0.541667  1
  Nb  Nb19  1  0.769251  0.528746  0.591667  1
  Nb  Nb20  1  0.352673  0.611634  0.558334  1
  Nb  Nb21  1  0.394117  0.904414  0.641667  1
  Nb  Nb22  1  0.977540  0.987303  0.608334  1
  Nb  Nb23  1  0.602406  0.362971  0.658334  1
  Nb  Nb24  1  0.185829  0.445858  0.625000  1
  Nb  Nb25  1  0.227272  0.738639  0.708333  1
  Nb  Nb26  1  0.810695  0.821527  0.675000  1
  Nb  Nb27  1  0.435562  0.197195  0.725000  1
  Nb  Nb28  1  0.018984  0.280084  0.691667  1
  Al  Al29  1  0.521266  0.776147  0.291669  1
  Al  Al30  1  0.936361  0.691556  0.324687  1
  Al  Al31  1  0.186630  0.441849  0.325000  1
  Al  Al32  1  0.770052  0.524736  0.291667  1
  Al  Al33  1  0.478341  0.483292  0.308334  1
  Al  Al34  1  0.061767  0.566189  0.275001  1
  Al  Al35  1  0.306050  0.314494  0.277972  1
  Al  Al36  1  0.731178  0.229896  0.307116  1
  Al  Al37  1  0.561764  0.066180  0.275000  1
  Al  Al38  1  0.978341  0.983291  0.308333  1
  Al  Al39  1  0.270052  0.024735  0.291667  1
  Al  Al40  1  0.686630  0.941848  0.325000  1
  Al  Al41  1  0.353229  0.609066  0.358215  1
  Al  Al42  1  0.769791  0.526089  0.391660  1
  Al  Al43  1  0.019785  0.276073  0.391667  1
  Al  Al44  1  0.603207  0.358960  0.358333  1
  Al  Al45  1  0.311497  0.317516  0.375000  1
  Al  Al46  1  0.894918  0.400403  0.341667  1
  Al  Al47  1  0.145224  0.150872  0.341648  1
  Al  Al48  1  0.561486  0.067727  0.374904  1
  Al  Al49  1  0.394919  0.900405  0.341667  1
  Al  Al50  1  0.811496  0.817517  0.375000  1
  Al  Al51  1  0.103208  0.858960  0.358333  1
  Al  Al52  1  0.519785  0.776073  0.391667  1
  Al  Al53  1  0.186379  0.443181  0.425002  1
  Al  Al54  1  0.602945  0.360294  0.458335  1
  Al  Al55  1  0.852940  0.110297  0.458334  1
  Al  Al56  1  0.436363  0.193185  0.425000  1
  Al  Al57  1  0.144652  0.151741  0.441667  1
  Al  Al58  1  0.728073  0.234628  0.408333  1
  Al  Al59  1  0.978094  0.984605  0.408342  1
  Al  Al60  1  0.394660  0.901746  0.441665  1
  Al  Al61  1  0.228074  0.734629  0.408333  1
  Al  Al62  1  0.644651  0.651741  0.441667  1
  Al  Al63  1  0.936363  0.693184  0.425000  1
  Al  Al64  1  0.352940  0.610297  0.458333  1
  Al  Al65  1  0.019518  0.277409  0.491667  1
  Al  Al66  1  0.436092  0.194526  0.524999  1
  Al  Al67  1  0.686096  0.944522  0.525000  1
  Al  Al68  1  0.269518  0.027409  0.491667  1
  Al  Al69  1  0.977807  0.985966  0.508334  1
  Al  Al70  1  0.561229  0.068853  0.475000  1
  Al  Al71  1  0.811232  0.818849  0.475002  1
  Al  Al72  1  0.227806  0.735966  0.508333  1
  Al  Al73  1  0.061229  0.568853  0.475000  1
  Al  Al74  1  0.477806  0.485966  0.508333  1
  Al  Al75  1  0.769518  0.527409  0.491667  1
  Al  Al76  1  0.186095  0.444522  0.525000  1
  Al  Al77  1  0.852665  0.111630  0.558335  1
  Al  Al78  1  0.269231  0.028770  0.591658  1
  Al  Al79  1  0.519251  0.778747  0.591667  1
  Al  Al80  1  0.102673  0.861634  0.558333  1
  Al  Al81  1  0.810962  0.820190  0.575000  1
  Al  Al82  1  0.394384  0.903078  0.541667  1
  Al  Al83  1  0.644380  0.653081  0.541666  1
  Al  Al84  1  0.060945  0.570194  0.574998  1
  Al  Al85  1  0.894384  0.403078  0.541667  1
  Al  Al86  1  0.310962  0.320191  0.575000  1
  Al  Al87  1  0.602674  0.361634  0.558334  1
  Al  Al88  1  0.019250  0.278746  0.591667  1
  Al  Al89  1  0.685838  0.945648  0.625096  1
  Al  Al90  1  0.102101  0.862503  0.658353  1
  Al  Al91  1  0.352406  0.612972  0.658334  1
  Al  Al92  1  0.935828  0.695859  0.625000  1
  Al  Al93  1  0.644117  0.654415  0.641667  1
  Al  Al94  1  0.227539  0.737302  0.608333  1
  Al  Al95  1  0.477534  0.487286  0.608340  1
  Al  Al96  1  0.894096  0.404309  0.641785  1
  Al  Al97  1  0.727540  0.237302  0.608333  1
  Al  Al98  1  0.144117  0.154415  0.641667  1
  Al  Al99  1  0.435829  0.195858  0.625000  1
  Al  Al100  1  0.852406  0.112970  0.658333  1
  Al  Al101  1  0.516146  0.783479  0.692884  1
  Al  Al102  1  0.941274  0.698881  0.722028  1
  Al  Al103  1  0.185557  0.447186  0.725000  1
  Al  Al104  1  0.768984  0.530083  0.691667  1
  Al  Al105  1  0.477272  0.488639  0.708334  1
  Al  Al106  1  0.060695  0.571526  0.675000  1
  Al  Al107  1  0.310963  0.321819  0.675313  1
  Al  Al108  1  0.726059  0.237228  0.708331  1
  Al  Al109  1  0.560695  0.071527  0.675000  1
  Al  Al110  1  0.977273  0.988640  0.708334  1
  Al  Al111  1  0.268984  0.030084  0.691667  1
  Al  Al112  1  0.685561  0.947195  0.725000  1
