# generated using pymatgen
data_Nb3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10722227
_cell_length_b   16.08649168
_cell_length_c   53.57330946
_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   4401.43783966
_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  0.501844  0.069378  0.312707  1
  Nb  Nb2  1  0.501844  0.773430  0.286276  1
  Nb  Nb3  1  0.501844  0.374835  0.342901  1
  Nb  Nb4  1  0.501844  0.223376  0.328425  1
  Nb  Nb5  1  0.501844  0.913746  0.298358  1
  Nb  Nb6  1  0.501844  0.523668  0.358492  1
  Nb  Nb7  1  0.237389  0.350353  0.291474  1
  Nb  Nb8  1  0.250200  0.950237  0.350526  1
  Nb  Nb9  1  0.255533  0.650200  0.320887  1
  Nb  Nb10  1  0.766300  0.350353  0.291474  1
  Nb  Nb11  1  0.753489  0.950237  0.350526  1
  Nb  Nb12  1  0.748156  0.650200  0.320887  1
  Nb  Nb13  1  1.001844  0.176946  0.298108  1
  Nb  Nb14  1  1.001844  0.775561  0.357156  1
  Nb  Nb15  1  1.001844  0.478060  0.326920  1
  Nb  Nb16  1  1.001844  0.126159  0.340928  1
  Nb  Nb17  1  1.001844  0.826823  0.311899  1
  Nb  Nb18  1  1.001844  0.523891  0.284855  1
  Nb  Nb19  1  0.501844  0.974792  0.403853  1
  Nb  Nb20  1  0.501844  0.674093  0.374105  1
  Nb  Nb21  1  0.501844  0.274547  0.434620  1
  Nb  Nb22  1  0.501844  0.124314  0.419178  1
  Nb  Nb23  1  0.501844  0.824761  0.389187  1
  Nb  Nb24  1  0.501844  0.424560  0.449765  1
  Nb  Nb25  1  0.252080  0.248874  0.381324  1
  Nb  Nb26  1  0.250976  0.849771  0.442134  1
  Nb  Nb27  1  0.251198  0.549804  0.411760  1
  Nb  Nb28  1  0.751609  0.248874  0.381324  1
  Nb  Nb29  1  0.752712  0.849771  0.442134  1
  Nb  Nb30  1  0.752491  0.549804  0.411760  1
  Nb  Nb31  1  1.001844  0.074700  0.388582  1
  Nb  Nb32  1  1.001844  0.675028  0.449598  1
  Nb  Nb33  1  1.001844  0.374431  0.419242  1
  Nb  Nb34  1  1.001844  0.024787  0.434213  1
  Nb  Nb35  1  1.001844  0.725018  0.403689  1
  Nb  Nb36  1  1.001844  0.424651  0.374236  1
  Nb  Nb37  1  0.501844  0.874780  0.495414  1
  Nb  Nb38  1  0.501844  0.574720  0.464994  1
  Nb  Nb39  1  0.501844  0.174688  0.525845  1
  Nb  Nb40  1  0.501844  0.024569  0.510578  1
  Nb  Nb41  1  0.501844  0.724682  0.480188  1
  Nb  Nb42  1  0.501844  0.324584  0.541035  1
  Nb  Nb43  1  0.251434  0.149556  0.472528  1
  Nb  Nb44  1  0.251499  0.749770  0.533472  1
  Nb  Nb45  1  0.251452  0.449657  0.503010  1
  Nb  Nb46  1  0.752255  0.149556  0.472528  1
  Nb  Nb47  1  0.752189  0.749770  0.533472  1
  Nb  Nb48  1  0.752236  0.449657  0.503010  1
  Nb  Nb49  1  1.001844  0.974795  0.480125  1
  Nb  Nb50  1  1.001844  0.574859  0.540945  1
  Nb  Nb51  1  1.001844  0.274631  0.510691  1
  Nb  Nb52  1  1.001844  0.924619  0.525830  1
  Nb  Nb53  1  1.001844  0.624754  0.495317  1
  Nb  Nb54  1  1.001844  0.324448  0.465030  1
  Nb  Nb55  1  0.501844  0.775002  0.586791  1
  Nb  Nb56  1  0.501844  0.474790  0.556218  1
  Nb  Nb57  1  0.501844  0.074630  0.616572  1
  Nb  Nb58  1  0.501844  0.924575  0.602134  1
  Nb  Nb59  1  0.501844  0.624807  0.571437  1
  Nb  Nb60  1  0.501844  0.225719  0.632474  1
  Nb  Nb61  1  0.250930  0.049641  0.563828  1
  Nb  Nb62  1  0.254722  0.650665  0.624871  1
  Nb  Nb63  1  0.251481  0.349235  0.594232  1
  Nb  Nb64  1  0.752759  0.049641  0.563828  1
  Nb  Nb65  1  0.748967  0.650665  0.624871  1
  Nb  Nb66  1  0.752208  0.349235  0.594232  1
  Nb  Nb67  1  1.001844  0.874543  0.571654  1
  Nb  Nb68  1  1.001844  0.474327  0.631424  1
  Nb  Nb69  1  1.001844  0.174235  0.602394  1
  Nb  Nb70  1  1.001844  0.824643  0.617231  1
  Nb  Nb71  1  1.001844  0.525272  0.586723  1
  Nb  Nb72  1  1.001844  0.224336  0.556404  1
  Nb  Nb73  1  0.501844  0.677319  0.679788  1
  Nb  Nb74  1  0.501844  0.373983  0.647702  1
  Nb  Nb75  1  0.501844  0.981174  0.706831  1
  Nb  Nb76  1  0.501844  0.825315  0.693370  1
  Nb  Nb77  1  0.501844  0.524512  0.662352  1
  Nb  Nb78  1  0.501844  0.120642  0.717928  1
  Nb  Nb79  1  0.250617  0.949428  0.655392  1
  Nb  Nb80  1  0.237255  0.549266  0.713831  1
  Nb  Nb81  1  0.244877  0.248038  0.686193  1
  Nb  Nb82  1  0.753072  0.949428  0.655392  1
  Nb  Nb83  1  0.766433  0.549266  0.713831  1
  Nb  Nb84  1  0.758811  0.248038  0.686193  1
  Nb  Nb85  1  1.001844  0.773984  0.664320  1
  Nb  Nb86  1  1.001844  0.381186  0.720473  1
  Nb  Nb87  1  1.001844  0.075928  0.694437  1
  Nb  Nb88  1  1.001844  0.721269  0.706550  1
  Nb  Nb89  1  1.001844  0.422615  0.678236  1
  Nb  Nb90  1  1.001844  0.123079  0.648482  1
  Al  Al91  1  1.001844  0.301810  0.336957  1
  Al  Al92  1  1.001844  0.997289  0.305909  1
  Al  Al93  1  1.001844  0.701708  0.281477  1
  Al  Al94  1  0.501844  0.203511  0.281823  1
  Al  Al95  1  0.501844  0.799843  0.337697  1
  Al  Al96  1  0.501844  0.500852  0.305108  1
  Al  Al97  1  1.001844  0.199456  0.426795  1
  Al  Al98  1  1.001844  0.899137  0.396354  1
  Al  Al99  1  1.001844  0.599611  0.365880  1
  Al  Al100  1  0.501844  0.099386  0.365639  1
  Al  Al101  1  0.501844  0.699691  0.427133  1
  Al  Al102  1  0.501844  0.399260  0.396613  1
  Al  Al103  1  1.001844  0.099722  0.518174  1
  Al  Al104  1  1.001844  0.799663  0.487834  1
  Al  Al105  1  1.001844  0.499581  0.457360  1
  Al  Al106  1  0.501844  0.999581  0.457268  1
  Al  Al107  1  0.501844  0.599734  0.518214  1
  Al  Al108  1  0.501844  0.299621  0.487827  1
  Al  Al109  1  1.001844  0.999719  0.609525  1
  Al  Al110  1  1.001844  0.699520  0.579168  1
  Al  Al111  1  1.001844  0.399783  0.548711  1
  Al  Al112  1  0.501844  0.899794  0.548752  1
  Al  Al113  1  0.501844  0.499226  0.609233  1
  Al  Al114  1  0.501844  0.199674  0.579045  1
  Al  Al115  1  1.001844  0.903343  0.699258  1
  Al  Al116  1  1.001844  0.597633  0.668350  1
  Al  Al117  1  1.001844  0.299260  0.640034  1
  Al  Al118  1  0.501844  0.799727  0.640426  1
  Al  Al119  1  0.501844  0.398795  0.699850  1
  Al  Al120  1  0.501844  0.100284  0.667614  1
