# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87537378
_cell_length_b   16.02695716
_cell_length_c   48.88486984
_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   'Nb24 Al72'
_cell_volume   3036.2612409
_cell_formula_units_Z   24
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  0.027132  0.293253  1
  Nb  Nb2  1  -0.000000  0.497897  0.331712  1
  Nb  Nb3  1  0.500000  0.762518  0.312482  1
  Nb  Nb4  1  0.500000  0.291755  0.274022  1
  Nb  Nb5  1  -0.000000  0.968668  0.370175  1
  Nb  Nb6  1  1.000000  0.439433  0.408637  1
  Nb  Nb7  1  0.500000  0.704048  0.389408  1
  Nb  Nb8  1  0.500000  0.233280  0.350943  1
  Nb  Nb9  1  -0.000000  0.910197  0.447098  1
  Nb  Nb10  1  1.000000  0.380957  0.485559  1
  Nb  Nb11  1  0.500000  0.645579  0.466328  1
  Nb  Nb12  1  0.500000  0.174813  0.427868  1
  Nb  Nb13  1  -0.000000  0.851730  0.524023  1
  Nb  Nb14  1  1.000000  0.322495  0.562483  1
  Nb  Nb15  1  0.500000  0.587111  0.543253  1
  Nb  Nb16  1  0.500000  0.116345  0.504791  1
  Nb  Nb17  1  -0.000000  0.793256  0.600943  1
  Nb  Nb18  1  -0.000000  0.264024  0.639406  1
  Nb  Nb19  1  0.500000  0.528639  0.620174  1
  Nb  Nb20  1  0.500000  0.057874  0.581714  1
  Nb  Nb21  1  1.000000  0.734788  0.677869  1
  Nb  Nb22  1  -0.000000  0.205557  0.716329  1
  Nb  Nb23  1  0.500000  0.470172  0.697099  1
  Nb  Nb24  1  0.500000  0.999411  0.658638  1
  Al  Al25  1  0.500000  0.997548  0.331550  1
  Al  Al26  1  0.500000  0.526173  0.294793  1
  Al  Al27  1  1.000000  0.880207  0.322099  1
  Al  Al28  1  1.000000  0.409440  0.283635  1
  Al  Al29  1  0.500000  0.909446  0.283637  1
  Al  Al30  1  0.500000  0.380210  0.322099  1
  Al  Al31  1  -0.000000  0.789763  0.278024  1
  Al  Al32  1  -0.000000  0.261394  0.310718  1
  Al  Al33  1  0.500000  0.144823  0.302866  1
  Al  Al34  1  0.500000  0.615595  0.341330  1
  Al  Al35  1  1.000000  0.115593  0.341329  1
  Al  Al36  1  1.000000  0.644828  0.302869  1
  Al  Al37  1  0.500000  0.939435  0.408632  1
  Al  Al38  1  0.500000  0.468736  0.370080  1
  Al  Al39  1  1.000000  0.821742  0.399021  1
  Al  Al40  1  -0.000000  0.350975  0.360561  1
  Al  Al41  1  0.500000  0.850971  0.360560  1
  Al  Al42  1  0.500000  0.321736  0.399020  1
  Al  Al43  1  -0.000000  0.733307  0.350928  1
  Al  Al44  1  -0.000000  0.204054  0.389382  1
  Al  Al45  1  0.500000  0.086357  0.379791  1
  Al  Al46  1  0.500000  0.557118  0.418251  1
  Al  Al47  1  1.000000  0.057124  0.418252  1
  Al  Al48  1  -0.000000  0.586355  0.379789  1
  Al  Al49  1  0.500000  0.880963  0.485557  1
  Al  Al50  1  0.500000  0.410195  0.447094  1
  Al  Al51  1  1.000000  0.763273  0.475946  1
  Al  Al52  1  -0.000000  0.292502  0.437482  1
  Al  Al53  1  0.500000  0.792510  0.437484  1
  Al  Al54  1  0.500000  0.263271  0.475945  1
  Al  Al55  1  -0.000000  0.674814  0.427864  1
  Al  Al56  1  -0.000000  0.145579  0.466326  1
  Al  Al57  1  0.500000  0.027887  0.456714  1
  Al  Al58  1  0.500000  0.498657  0.495176  1
  Al  Al59  1  1.000000  0.998653  0.495176  1
  Al  Al60  1  -0.000000  0.527887  0.456715  1
  Al  Al61  1  0.500000  0.822492  0.562481  1
  Al  Al62  1  0.500000  0.351726  0.524017  1
  Al  Al63  1  1.000000  0.704800  0.552866  1
  Al  Al64  1  -0.000000  0.234034  0.514406  1
  Al  Al65  1  0.500000  0.734033  0.514405  1
  Al  Al66  1  0.500000  0.204800  0.552868  1
  Al  Al67  1  1.000000  0.616345  0.504787  1
  Al  Al68  1  1.000000  0.087109  0.543250  1
  Al  Al69  1  0.500000  0.969420  0.533637  1
  Al  Al70  1  0.500000  0.440180  0.572097  1
  Al  Al71  1  1.000000  0.940188  0.572099  1
  Al  Al72  1  -0.000000  0.469418  0.533635  1
  Al  Al73  1  0.500000  0.764089  0.639573  1
  Al  Al74  1  0.500000  0.293256  0.600946  1
  Al  Al75  1  -0.000000  0.646334  0.629792  1
  Al  Al76  1  -0.000000  0.175568  0.591329  1
  Al  Al77  1  0.500000  0.675569  0.591330  1
  Al  Al78  1  0.500000  0.146334  0.629790  1
  Al  Al79  1  1.000000  0.557872  0.581713  1
  Al  Al80  1  1.000000  0.028589  0.620256  1
  Al  Al81  1  0.500000  0.910949  0.610561  1
  Al  Al82  1  0.500000  0.381717  0.649021  1
  Al  Al83  1  -0.000000  0.881711  0.649021  1
  Al  Al84  1  -0.000000  0.410949  0.610560  1
  Al  Al85  1  0.500000  0.705883  0.714267  1
  Al  Al86  1  0.500000  0.234486  0.678187  1
  Al  Al87  1  -0.000000  0.587856  0.706712  1
  Al  Al88  1  -0.000000  0.117098  0.668252  1
  Al  Al89  1  0.500000  0.617094  0.668251  1
  Al  Al90  1  0.500000  0.087868  0.706715  1
  Al  Al91  1  1.000000  0.499371  0.658854  1
  Al  Al92  1  1.000000  0.970546  0.696541  1
  Al  Al93  1  0.500000  0.852481  0.687482  1
  Al  Al94  1  0.500000  0.323245  0.725945  1
  Al  Al95  1  -0.000000  0.823248  0.725945  1
  Al  Al96  1  -0.000000  0.352483  0.687483  1
