# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87537787
_cell_length_b   23.64662608
_cell_length_c   49.69875933
_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   4554.37499714
_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  -0.000001  0.067044  0.285211  1
  Nb  Nb2  1  -0.000001  0.391493  0.310828  1
  Nb  Nb3  1  0.999999  0.715803  0.336492  1
  Nb  Nb4  1  0.499999  0.891493  0.310828  1
  Nb  Nb5  1  0.499999  0.215804  0.336492  1
  Nb  Nb6  1  0.499999  0.567045  0.285211  1
  Nb  Nb7  1  -0.000001  0.040254  0.362111  1
  Nb  Nb8  1  -0.000001  0.364565  0.387775  1
  Nb  Nb9  1  -0.000001  0.689015  0.413393  1
  Nb  Nb10  1  0.499999  0.864565  0.387775  1
  Nb  Nb11  1  0.499999  0.189016  0.413393  1
  Nb  Nb12  1  0.499999  0.540254  0.362111  1
  Nb  Nb13  1  0.999999  0.013326  0.439056  1
  Nb  Nb14  1  0.999999  0.337773  0.464674  1
  Nb  Nb15  1  0.999999  0.662087  0.490339  1
  Nb  Nb16  1  0.499999  0.837773  0.464674  1
  Nb  Nb17  1  0.499999  0.162087  0.490339  1
  Nb  Nb18  1  0.499999  0.513326  0.439056  1
  Nb  Nb19  1  0.999999  0.986536  0.515957  1
  Nb  Nb20  1  -0.000001  0.310848  0.541621  1
  Nb  Nb21  1  0.999999  0.635295  0.567238  1
  Nb  Nb22  1  0.499999  0.810849  0.541621  1
  Nb  Nb23  1  0.499999  0.135295  0.567238  1
  Nb  Nb24  1  0.499999  0.486536  0.515957  1
  Nb  Nb25  1  0.999999  0.959607  0.592902  1
  Nb  Nb26  1  0.999999  0.284057  0.618521  1
  Nb  Nb27  1  0.999999  0.608369  0.644185  1
  Nb  Nb28  1  0.499999  0.784058  0.618521  1
  Nb  Nb29  1  0.499999  0.108369  0.644185  1
  Nb  Nb30  1  0.499999  0.459606  0.592902  1
  Nb  Nb31  1  -0.000001  0.932818  0.669804  1
  Nb  Nb32  1  0.999999  0.257129  0.695467  1
  Nb  Nb33  1  -0.000001  0.581578  0.721084  1
  Nb  Nb34  1  0.499999  0.757129  0.695467  1
  Nb  Nb35  1  0.499999  0.081577  0.721084  1
  Nb  Nb36  1  0.499999  0.432817  0.669804  1
  Al  Al37  1  0.499999  0.053692  0.323402  1
  Al  Al38  1  0.499999  0.404245  0.276344  1
  Al  Al39  1  0.499999  0.729040  0.299559  1
  Al  Al40  1  0.999999  0.972520  0.317263  1
  Al  Al41  1  0.999999  0.296969  0.342879  1
  Al  Al42  1  -0.000001  0.648205  0.291597  1
  Al  Al43  1  0.499999  0.986020  0.278777  1
  Al  Al44  1  0.499999  0.310330  0.304441  1
  Al  Al45  1  0.499999  0.634779  0.330059  1
  Al  Al46  1  0.999999  0.904245  0.276344  1
  Al  Al47  1  -0.000001  0.229040  0.299559  1
  Al  Al48  1  -0.000001  0.553692  0.323402  1
  Al  Al49  1  0.499999  0.148205  0.291597  1
  Al  Al50  1  0.499999  0.472520  0.317262  1
  Al  Al51  1  0.499999  0.796969  0.342880  1
  Al  Al52  1  0.999999  0.134779  0.330059  1
  Al  Al53  1  0.999999  0.486020  0.278777  1
  Al  Al54  1  -0.000001  0.810329  0.304442  1
  Al  Al55  1  0.499999  0.026791  0.400581  1
  Al  Al56  1  0.499999  0.378044  0.349285  1
  Al  Al57  1  0.499999  0.702440  0.374854  1
  Al  Al58  1  -0.000001  0.945728  0.394161  1
  Al  Al59  1  -0.000001  0.270039  0.419825  1
  Al  Al60  1  -0.000001  0.621281  0.368544  1
  Al  Al61  1  0.499999  0.959089  0.355723  1
  Al  Al62  1  0.499999  0.283538  0.381340  1
  Al  Al63  1  0.499999  0.607852  0.407006  1
  Al  Al64  1  -0.000001  0.878044  0.349285  1
  Al  Al65  1  -0.000001  0.202440  0.374854  1
  Al  Al66  1  -0.000001  0.526791  0.400581  1
  Al  Al67  1  0.499999  0.121282  0.368544  1
  Al  Al68  1  0.499999  0.445728  0.394161  1
  Al  Al69  1  0.499999  0.770038  0.419825  1
  Al  Al70  1  -0.000001  0.107852  0.407006  1
  Al  Al71  1  0.999999  0.459089  0.355723  1
  Al  Al72  1  -0.000001  0.783538  0.381340  1
  Al  Al73  1  0.499999  0.999931  0.477507  1
  Al  Al74  1  0.499999  0.351169  0.426225  1
  Al  Al75  1  0.499999  0.675552  0.451866  1
  Al  Al76  1  -0.000001  0.918802  0.471108  1
  Al  Al77  1  -0.000001  0.243251  0.496726  1
  Al  Al78  1  0.999999  0.594490  0.445444  1
  Al  Al79  1  0.499999  0.932299  0.432623  1
  Al  Al80  1  0.499999  0.256612  0.458288  1
  Al  Al81  1  0.499999  0.581060  0.483905  1
  Al  Al82  1  -0.000001  0.851169  0.426225  1
  Al  Al83  1  -0.000001  0.175552  0.451866  1
  Al  Al84  1  -0.000001  0.499931  0.477507  1
  Al  Al85  1  0.499999  0.094491  0.445444  1
  Al  Al86  1  0.499999  0.418802  0.471108  1
  Al  Al87  1  0.499999  0.743251  0.496726  1
  Al  Al88  1  0.999999  0.081060  0.483905  1
  Al  Al89  1  -0.000001  0.432299  0.432623  1
  Al  Al90  1  -0.000001  0.756612  0.458288  1
  Al  Al91  1  0.499999  0.973071  0.554431  1
  Al  Al92  1  0.499999  0.324311  0.503148  1
  Al  Al93  1  0.499999  0.648691  0.528789  1
  Al  Al94  1  -0.000001  0.892010  0.548007  1
  Al  Al95  1  -0.000001  0.216323  0.573672  1
  Al  Al96  1  -0.000001  0.567561  0.522390  1
  Al  Al97  1  0.499999  0.905371  0.509569  1
  Al  Al98  1  0.499999  0.229821  0.535187  1
  Al  Al99  1  0.499999  0.554132  0.560852  1
  Al  Al100  1  -0.000001  0.824311  0.503148  1
  Al  Al101  1  0.999999  0.148691  0.528789  1
  Al  Al102  1  0.999999  0.473071  0.554431  1
  Al  Al103  1  0.499999  0.067562  0.522390  1
  Al  Al104  1  0.499999  0.392009  0.548007  1
  Al  Al105  1  0.499999  0.716323  0.573672  1
  Al  Al106  1  -0.000001  0.054133  0.560852  1
  Al  Al107  1  -0.000001  0.405371  0.509569  1
  Al  Al108  1  -0.000001  0.729821  0.535187  1
  Al  Al109  1  0.499999  0.946182  0.631440  1
  Al  Al110  1  0.499999  0.297452  0.580074  1
  Al  Al111  1  0.499999  0.621831  0.605717  1
  Al  Al112  1  -0.000001  0.865084  0.624955  1
  Al  Al113  1  -0.000001  0.189533  0.650572  1
  Al  Al114  1  -0.000001  0.540770  0.599290  1
  Al  Al115  1  0.499999  0.878583  0.586470  1
  Al  Al116  1  0.499999  0.202893  0.612134  1
  Al  Al117  1  0.499999  0.527340  0.637751  1
  Al  Al118  1  -0.000001  0.797452  0.580074  1
  Al  Al119  1  0.999999  0.121831  0.605717  1
  Al  Al120  1  0.999999  0.446182  0.631440  1
  Al  Al121  1  0.499999  0.040771  0.599290  1
  Al  Al122  1  0.499999  0.365084  0.624955  1
  Al  Al123  1  0.499999  0.689533  0.650571  1
  Al  Al124  1  0.999999  0.027340  0.637751  1
  Al  Al125  1  0.999999  0.378583  0.586470  1
  Al  Al126  1  -0.000001  0.702893  0.612134  1
  Al  Al127  1  0.499999  0.919987  0.706574  1
  Al  Al128  1  0.499999  0.270610  0.657214  1
  Al  Al129  1  0.499999  0.594816  0.682955  1
  Al  Al130  1  0.999999  0.838291  0.701854  1
  Al  Al131  1  -0.000001  0.162604  0.727518  1
  Al  Al132  1  -0.000001  0.513843  0.676236  1
  Al  Al133  1  0.499999  0.851654  0.663416  1
  Al  Al134  1  0.499999  0.176104  0.689034  1
  Al  Al135  1  0.499999  0.500416  0.714698  1
  Al  Al136  1  -0.000001  0.770610  0.657214  1
  Al  Al137  1  0.999999  0.094816  0.682955  1
  Al  Al138  1  0.999999  0.419987  0.706574  1
  Al  Al139  1  0.499999  0.013843  0.676236  1
  Al  Al140  1  0.499999  0.338291  0.701854  1
  Al  Al141  1  0.499999  0.662604  0.727518  1
  Al  Al142  1  0.999999  0.000416  0.714698  1
  Al  Al143  1  -0.000001  0.351654  0.663416  1
  Al  Al144  1  -0.000001  0.676104  0.689033  1
