# generated using pymatgen
data_Nb3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08734332
_cell_length_b   18.32179985
_cell_length_c   47.03978173
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Al
_chemical_formula_sum   'Nb90 Al30'
_cell_volume   4384.5444705
_cell_formula_units_Z   30
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  0.503805  0.595977  0.288845  1
  Nb  Nb2  1  0.503805  0.209465  0.316501  1
  Nb  Nb3  1  0.503805  0.828074  0.348546  1
  Nb  Nb4  1  0.503805  0.709657  0.315947  1
  Nb  Nb5  1  0.503805  0.327345  0.347940  1
  Nb  Nb6  1  0.503805  0.095357  0.291837  1
  Nb  Nb7  1  0.239573  0.846081  0.289594  1
  Nb  Nb8  1  0.254739  0.462581  0.318211  1
  Nb  Nb9  1  0.252853  0.078639  0.348406  1
  Nb  Nb10  1  0.768037  0.846081  0.289594  1
  Nb  Nb11  1  0.752872  0.462581  0.318211  1
  Nb  Nb12  1  0.754758  0.078639  0.348406  1
  Nb  Nb13  1  1.003805  0.693815  0.282082  1
  Nb  Nb14  1  1.003805  0.312247  0.310886  1
  Nb  Nb15  1  1.003805  0.926716  0.339591  1
  Nb  Nb16  1  1.003805  0.617497  0.324517  1
  Nb  Nb17  1  1.003805  0.235374  0.353993  1
  Nb  Nb18  1  1.003805  1.001911  0.296378  1
  Nb  Nb19  1  0.503805  0.442980  0.378620  1
  Nb  Nb20  1  0.503805  0.059098  0.409293  1
  Nb  Nb21  1  0.503805  0.674156  0.439760  1
  Nb  Nb22  1  0.503805  0.558512  0.409320  1
  Nb  Nb23  1  0.503805  0.174240  0.439584  1
  Nb  Nb24  1  0.503805  0.942895  0.378862  1
  Nb  Nb25  1  0.255087  0.693083  0.378715  1
  Nb  Nb26  1  0.253559  0.308591  0.409134  1
  Nb  Nb27  1  0.253890  0.924295  0.439781  1
  Nb  Nb28  1  0.752524  0.693083  0.378715  1
  Nb  Nb29  1  0.754051  0.308591  0.409134  1
  Nb  Nb30  1  0.753720  0.924295  0.439781  1
  Nb  Nb31  1  1.003805  0.539382  0.371137  1
  Nb  Nb32  1  1.003805  0.155441  0.401567  1
  Nb  Nb33  1  1.003805  0.770469  0.432004  1
  Nb  Nb34  1  1.003805  0.462853  0.416893  1
  Nb  Nb35  1  1.003805  0.078371  0.447175  1
  Nb  Nb36  1  1.003805  0.847357  0.386752  1
  Nb  Nb37  1  0.503805  0.289649  0.470154  1
  Nb  Nb38  1  0.503805  0.905102  0.500622  1
  Nb  Nb39  1  0.503805  0.520489  0.530993  1
  Nb  Nb40  1  0.503805  0.404934  0.500543  1
  Nb  Nb41  1  0.503805  0.020388  0.530993  1
  Nb  Nb42  1  0.503805  0.789554  0.470129  1
  Nb  Nb43  1  0.253659  0.539607  0.470186  1
  Nb  Nb44  1  0.253684  0.155024  0.500578  1
  Nb  Nb45  1  0.253580  0.770420  0.530961  1
  Nb  Nb46  1  0.753951  0.539607  0.470186  1
  Nb  Nb47  1  0.753927  0.155024  0.500578  1
  Nb  Nb48  1  0.754030  0.770420  0.530961  1
  Nb  Nb49  1  1.003805  0.385726  0.462527  1
  Nb  Nb50  1  1.003805  1.001246  0.492988  1
  Nb  Nb51  1  1.003805  0.616559  0.523404  1
  Nb  Nb52  1  1.003805  0.308789  0.508163  1
  Nb  Nb53  1  1.003805  0.924339  0.538629  1
  Nb  Nb54  1  1.003805  0.693476  0.477766  1
  Nb  Nb55  1  0.503805  0.135815  0.561569  1
  Nb  Nb56  1  0.503805  0.751481  0.591708  1
  Nb  Nb57  1  0.503805  0.367036  0.622259  1
  Nb  Nb58  1  0.503805  0.250893  0.591856  1
  Nb  Nb59  1  0.503805  0.867065  0.622618  1
  Nb  Nb60  1  0.503805  0.635874  0.561433  1
  Nb  Nb61  1  0.253774  0.385686  0.561355  1
  Nb  Nb62  1  0.253790  1.001511  0.591984  1
  Nb  Nb63  1  0.254443  0.617003  0.622520  1
  Nb  Nb64  1  0.753836  0.385686  0.561355  1
  Nb  Nb65  1  0.753821  1.001511  0.591984  1
  Nb  Nb66  1  0.753168  0.617003  0.622520  1
  Nb  Nb67  1  1.003805  0.231670  0.553979  1
  Nb  Nb68  1  1.003805  0.847159  0.584244  1
  Nb  Nb69  1  1.003805  0.462635  0.614323  1
  Nb  Nb70  1  1.003805  0.154614  0.599577  1
  Nb  Nb71  1  1.003805  0.770492  0.629703  1
  Nb  Nb72  1  1.003805  0.539604  0.569160  1
  Nb  Nb73  1  0.503805  0.982215  0.653176  1
  Nb  Nb74  1  0.503805  0.599257  0.685174  1
  Nb  Nb75  1  0.503805  0.214737  0.709395  1
  Nb  Nb76  1  0.503805  0.100977  0.684590  1
  Nb  Nb77  1  0.503805  0.712068  0.710787  1
  Nb  Nb78  1  0.503805  0.481502  0.652446  1
  Nb  Nb79  1  0.252863  0.231451  0.652748  1
  Nb  Nb80  1  0.250570  0.847002  0.682769  1
  Nb  Nb81  1  0.239175  0.463795  0.711609  1
  Nb  Nb82  1  0.754748  0.231451  0.652748  1
  Nb  Nb83  1  0.757041  0.847002  0.682769  1
  Nb  Nb84  1  0.768435  0.463795  0.711609  1
  Nb  Nb85  1  1.003805  0.074849  0.647096  1
  Nb  Nb86  1  1.003805  0.694197  0.677594  1
  Nb  Nb87  1  1.003805  0.308097  0.704819  1
  Nb  Nb88  1  1.003805  0.998370  0.690057  1
  Nb  Nb89  1  1.003805  0.615907  0.718268  1
  Nb  Nb90  1  1.003805  0.383150  0.661577  1
  Al  Al91  1  1.003805  0.769863  0.334786  1
  Al  Al92  1  1.003805  0.541316  0.278348  1
  Al  Al93  1  1.003805  0.155500  0.303962  1
  Al  Al94  1  0.503805  0.577807  0.348777  1
  Al  Al95  1  0.503805  0.347828  0.293421  1
  Al  Al96  1  0.503805  0.962168  0.318546  1
  Al  Al97  1  1.003805  0.616651  0.424593  1
  Al  Al98  1  1.003805  0.386645  0.363979  1
  Al  Al99  1  1.003805  1.000838  0.394051  1
  Al  Al100  1  0.503805  0.424158  0.439763  1
  Al  Al101  1  0.503805  0.193921  0.378271  1
  Al  Al102  1  0.503805  0.808041  0.409026  1
  Al  Al103  1  1.003805  0.462721  0.515787  1
  Al  Al104  1  1.003805  0.231969  0.454939  1
  Al  Al105  1  1.003805  0.847328  0.485374  1
  Al  Al106  1  0.503805  0.270333  0.530961  1
  Al  Al107  1  0.503805  0.039708  0.470198  1
  Al  Al108  1  0.503805  0.655022  0.500591  1
  Al  Al109  1  1.003805  0.309202  0.607112  1
  Al  Al110  1  1.003805  0.078081  0.546215  1
  Al  Al111  1  1.003805  0.693288  0.576640  1
  Al  Al112  1  0.503805  0.116066  0.622907  1
  Al  Al113  1  0.503805  0.885869  0.561409  1
  Al  Al114  1  0.503805  0.501601  0.591659  1
  Al  Al115  1  1.003805  0.154718  0.697234  1
  Al  Al116  1  1.003805  0.923751  0.636912  1
  Al  Al117  1  1.003805  0.539833  0.666130  1
  Al  Al118  1  0.503805  0.964215  0.707296  1
  Al  Al119  1  0.503805  0.732124  0.651828  1
  Al  Al120  1  0.503805  0.347859  0.682648  1
