# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87537264
_cell_length_b   24.58103496
_cell_length_c   47.80985101
_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   'Nb36 Al108'
_cell_volume   4554.39845635
_cell_formula_units_Z   36
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  0.622058  0.326920  1
  Nb  Nb2  1  -0.000000  0.971969  0.301282  1
  Nb  Nb3  1  1.000000  0.321869  0.275641  1
  Nb  Nb4  1  0.500000  0.447104  0.339740  1
  Nb  Nb5  1  0.500000  0.797017  0.314101  1
  Nb  Nb6  1  0.500000  0.146918  0.288461  1
  Nb  Nb7  1  -0.000000  0.572352  0.403846  1
  Nb  Nb8  1  -0.000000  0.922260  0.378209  1
  Nb  Nb9  1  1.000000  0.272155  0.352563  1
  Nb  Nb10  1  0.500000  0.397396  0.416667  1
  Nb  Nb11  1  0.500000  0.747307  0.391028  1
  Nb  Nb12  1  0.500000  0.097209  0.365386  1
  Nb  Nb13  1  1.000000  0.522636  0.480765  1
  Nb  Nb14  1  -0.000000  0.872543  0.455127  1
  Nb  Nb15  1  1.000000  0.222445  0.429487  1
  Nb  Nb16  1  0.500000  0.347687  0.493588  1
  Nb  Nb17  1  0.500000  0.697589  0.467946  1
  Nb  Nb18  1  0.500000  0.047495  0.442308  1
  Nb  Nb19  1  -0.000000  0.472928  0.557692  1
  Nb  Nb20  1  1.000000  0.822834  0.532054  1
  Nb  Nb21  1  1.000000  0.172736  0.506412  1
  Nb  Nb22  1  0.500000  0.297977  0.570513  1
  Nb  Nb23  1  0.500000  0.647879  0.544872  1
  Nb  Nb24  1  0.500000  0.997787  0.519235  1
  Nb  Nb25  1  -0.000000  0.423214  0.634614  1
  Nb  Nb26  1  1.000000  0.773116  0.608972  1
  Nb  Nb27  1  -0.000000  0.123026  0.583333  1
  Nb  Nb28  1  0.500000  0.248267  0.647437  1
  Nb  Nb29  1  0.500000  0.598163  0.621791  1
  Nb  Nb30  1  0.500000  0.948071  0.596154  1
  Nb  Nb31  1  -0.000000  0.373505  0.711539  1
  Nb  Nb32  1  1.000000  0.723406  0.685899  1
  Nb  Nb33  1  -0.000000  0.073319  0.660260  1
  Nb  Nb34  1  0.500000  0.198553  0.724359  1
  Nb  Nb35  1  0.500000  0.548454  0.698718  1
  Nb  Nb36  1  0.500000  0.898365  0.673079  1
  Al  Al37  1  0.500000  0.646896  0.290358  1
  Al  Al38  1  0.500000  0.947128  0.339510  1
  Al  Al39  1  0.500000  0.296595  0.312395  1
  Al  Al40  1  -0.000000  0.571866  0.275639  1
  Al  Al41  1  -0.000000  0.872069  0.326927  1
  Al  Al42  1  1.000000  0.221963  0.301281  1
  Al  Al43  1  0.500000  0.547012  0.314103  1
  Al  Al44  1  0.500000  0.896926  0.288465  1
  Al  Al45  1  0.500000  0.197110  0.339743  1
  Al  Al46  1  -0.000000  0.471507  0.301775  1
  Al  Al47  1  1.000000  0.820108  0.279704  1
  Al  Al48  1  1.000000  0.121987  0.326700  1
  Al  Al49  1  0.500000  0.697116  0.339746  1
  Al  Al50  1  0.500000  0.047016  0.314104  1
  Al  Al51  1  0.500000  0.396910  0.288458  1
  Al  Al52  1  -0.000000  0.721967  0.301285  1
  Al  Al53  1  -0.000000  0.071874  0.275642  1
  Al  Al54  1  1.000000  0.372061  0.326923  1
  Al  Al55  1  0.500000  0.597188  0.365201  1
  Al  Al56  1  0.500000  0.897405  0.416667  1
  Al  Al57  1  0.500000  0.247307  0.391006  1
  Al  Al58  1  -0.000000  0.522157  0.352565  1
  Al  Al59  1  -0.000000  0.822352  0.403845  1
  Al  Al60  1  1.000000  0.172253  0.378205  1
  Al  Al61  1  0.500000  0.497297  0.391022  1
  Al  Al62  1  0.500000  0.847208  0.365384  1
  Al  Al63  1  0.500000  0.147401  0.416668  1
  Al  Al64  1  -0.000000  0.422298  0.378118  1
  Al  Al65  1  1.000000  0.772189  0.352538  1
  Al  Al66  1  1.000000  0.072355  0.403845  1
  Al  Al67  1  0.500000  0.647397  0.416664  1
  Al  Al68  1  0.500000  0.997304  0.391025  1
  Al  Al69  1  0.500000  0.347205  0.365385  1
  Al  Al70  1  -0.000000  0.672253  0.378202  1
  Al  Al71  1  -0.000000  0.022160  0.352564  1
  Al  Al72  1  1.000000  0.322348  0.403844  1
  Al  Al73  1  0.500000  0.547493  0.442303  1
  Al  Al74  1  0.500000  0.847689  0.493592  1
  Al  Al75  1  0.500000  0.197591  0.467950  1
  Al  Al76  1  -0.000000  0.472443  0.429483  1
  Al  Al77  1  -0.000000  0.772643  0.480772  1
  Al  Al78  1  1.000000  0.122543  0.455130  1
  Al  Al79  1  0.500000  0.447592  0.467948  1
  Al  Al80  1  0.500000  0.797499  0.442310  1
  Al  Al81  1  0.500000  0.097687  0.493590  1
  Al  Al82  1  -0.000000  0.372540  0.455126  1
  Al  Al83  1  1.000000  0.722449  0.429486  1
  Al  Al84  1  1.000000  0.022642  0.480773  1
  Al  Al85  1  0.500000  0.597688  0.493590  1
  Al  Al86  1  0.500000  0.947595  0.467953  1
  Al  Al87  1  0.500000  0.297491  0.442307  1
  Al  Al88  1  -0.000000  0.622544  0.455129  1
  Al  Al89  1  -0.000000  0.972453  0.429491  1
  Al  Al90  1  1.000000  0.272637  0.480769  1
  Al  Al91  1  0.500000  0.497780  0.519227  1
  Al  Al92  1  0.500000  0.797974  0.570513  1
  Al  Al93  1  0.500000  0.147882  0.544874  1
  Al  Al94  1  -0.000000  0.422736  0.506410  1
  Al  Al95  1  1.000000  0.722924  0.557689  1
  Al  Al96  1  1.000000  0.072831  0.532052  1
  Al  Al97  1  0.500000  0.397880  0.544870  1
  Al  Al98  1  0.500000  0.747780  0.519228  1
  Al  Al99  1  0.500000  0.047979  0.570517  1
  Al  Al100  1  -0.000000  0.322832  0.532050  1
  Al  Al101  1  1.000000  0.672733  0.506408  1
  Al  Al102  1  -0.000000  0.972929  0.557697  1
  Al  Al103  1  0.500000  0.547970  0.570509  1
  Al  Al104  1  0.500000  0.897879  0.544871  1
  Al  Al105  1  0.500000  0.247785  0.519230  1
  Al  Al106  1  -0.000000  0.572828  0.532047  1
  Al  Al107  1  -0.000000  0.922734  0.506410  1
  Al  Al108  1  -0.000000  0.222932  0.557693  1
  Al  Al109  1  0.500000  0.448067  0.596155  1
  Al  Al110  1  0.500000  0.748233  0.647462  1
  Al  Al111  1  0.500000  0.098124  0.621882  1
  Al  Al112  1  -0.000000  0.373022  0.583332  1
  Al  Al113  1  1.000000  0.673215  0.634616  1
  Al  Al114  1  -0.000000  0.023126  0.608978  1
  Al  Al115  1  0.500000  0.348169  0.621795  1
  Al  Al116  1  0.500000  0.698071  0.596155  1
  Al  Al117  1  0.500000  0.998265  0.647435  1
  Al  Al118  1  1.000000  0.273115  0.608994  1
  Al  Al119  1  -0.000000  0.623017  0.583333  1
  Al  Al120  1  1.000000  0.923234  0.634799  1
  Al  Al121  1  0.500000  0.498263  0.647436  1
  Al  Al122  1  0.500000  0.848170  0.621798  1
  Al  Al123  1  0.500000  0.198074  0.596155  1
  Al  Al124  1  1.000000  0.523119  0.608974  1
  Al  Al125  1  1.000000  0.873025  0.583336  1
  Al  Al126  1  -0.000000  0.173218  0.634615  1
  Al  Al127  1  0.500000  0.398436  0.673300  1
  Al  Al128  1  0.500000  0.700315  0.720296  1
  Al  Al129  1  0.500000  0.048916  0.698225  1
  Al  Al130  1  -0.000000  0.323313  0.660256  1
  Al  Al131  1  1.000000  0.623497  0.711535  1
  Al  Al132  1  -0.000000  0.973411  0.685897  1
  Al  Al133  1  0.500000  0.298460  0.698719  1
  Al  Al134  1  0.500000  0.648354  0.673073  1
  Al  Al135  1  0.500000  0.948556  0.724361  1
  Al  Al136  1  1.000000  0.223828  0.687604  1
  Al  Al137  1  -0.000000  0.573295  0.660490  1
  Al  Al138  1  1.000000  0.873527  0.709641  1
  Al  Al139  1  0.500000  0.448548  0.724357  1
  Al  Al140  1  0.500000  0.798455  0.698715  1
  Al  Al141  1  0.500000  0.148362  0.673077  1
  Al  Al142  1  -0.000000  0.473407  0.685896  1
  Al  Al143  1  1.000000  0.823307  0.660254  1
  Al  Al144  1  0.000000  0.123512  0.711542  1
