# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17499448
_cell_length_b   10.09889305
_cell_length_c   46.08921174
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   62.86812458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al96 Fe32'
_cell_volume   3800.57212037
_cell_formula_units_Z   32
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
  Al  Al1  1  0.098553  0.632608  0.308119  1
  Al  Al2  1  0.304650  0.192862  0.282035  1
  Al  Al3  1  0.817300  0.692309  0.282995  1
  Al  Al4  1  0.603265  0.127293  0.308710  1
  Al  Al5  1  0.606371  0.620983  0.309424  1
  Al  Al6  1  0.853885  0.167182  0.285814  1
  Al  Al7  1  0.654738  0.857477  0.325765  1
  Al  Al8  1  0.900278  0.404341  0.295223  1
  Al  Al9  1  0.389000  0.906230  0.295958  1
  Al  Al10  1  0.159923  0.365270  0.325235  1
  Al  Al11  1  0.152078  0.872260  0.322663  1
  Al  Al12  1  0.407815  0.407561  0.294510  1
  Al  Al13  1  0.643834  0.550831  0.364648  1
  Al  Al14  1  0.868274  0.092008  0.339364  1
  Al  Al15  1  0.374786  0.591436  0.338615  1
  Al  Al16  1  0.149233  0.047750  0.366337  1
  Al  Al17  1  0.147887  0.546064  0.366412  1
  Al  Al18  1  0.376075  0.089085  0.338625  1
  Al  Al19  1  0.201400  0.776363  0.379939  1
  Al  Al20  1  0.436662  0.315334  0.351448  1
  Al  Al21  1  0.927733  0.815150  0.352316  1
  Al  Al22  1  0.698164  0.277727  0.380387  1
  Al  Al23  1  0.701825  0.775978  0.379569  1
  Al  Al24  1  0.928183  0.322631  0.350605  1
  Al  Al25  1  0.187325  0.460989  0.420989  1
  Al  Al26  1  0.416813  0.003754  0.392989  1
  Al  Al27  1  0.921201  0.503244  0.393313  1
  Al  Al28  1  0.691532  0.960229  0.421667  1
  Al  Al29  1  0.689032  0.460163  0.422097  1
  Al  Al30  1  0.917037  1.002026  0.394676  1
  Al  Al31  1  0.747349  0.686810  0.436022  1
  Al  Al32  1  0.974964  0.231243  0.408033  1
  Al  Al33  1  0.469812  0.731815  0.407409  1
  Al  Al34  1  0.243142  0.187586  0.435385  1
  Al  Al35  1  0.245267  0.689456  0.434644  1
  Al  Al36  1  0.473056  0.233287  0.406643  1
  Al  Al37  1  0.730974  0.373659  0.476662  1
  Al  Al38  1  0.959169  0.917162  0.449026  1
  Al  Al39  1  0.463742  0.416133  0.449196  1
  Al  Al40  1  0.235445  0.872076  0.477247  1
  Al  Al41  1  0.232680  0.370896  0.477844  1
  Al  Al42  1  0.460732  0.914568  0.449990  1
  Al  Al43  1  0.291051  0.599087  0.491671  1
  Al  Al44  1  0.518817  0.143278  0.463861  1
  Al  Al45  1  0.014810  0.644149  0.463394  1
  Al  Al46  1  0.786459  0.100567  0.491261  1
  Al  Al47  1  0.789350  0.601611  0.490496  1
  Al  Al48  1  0.017587  0.145438  0.462646  1
  Al  Al49  1  0.275043  0.285584  0.532433  1
  Al  Al50  1  0.502808  0.829775  0.504623  1
  Al  Al51  1  0.007400  0.328296  0.505033  1
  Al  Al52  1  0.779049  0.784713  0.532900  1
  Al  Al53  1  0.776272  0.283424  0.533649  1
  Al  Al54  1  0.004509  0.827252  0.505799  1
  Al  Al55  1  0.834690  0.511701  0.547269  1
  Al  Al56  1  0.062885  0.055204  0.519632  1
  Al  Al57  1  0.558414  0.556786  0.519047  1
  Al  Al58  1  0.330117  0.012729  0.547098  1
  Al  Al59  1  0.333128  0.514294  0.546305  1
  Al  Al60  1  0.561179  0.057967  0.518451  1
  Al  Al61  1  0.818895  0.197619  0.588261  1
  Al  Al62  1  0.046510  0.742053  0.560272  1
  Al  Al63  1  0.550717  0.241277  0.560909  1
  Al  Al64  1  0.324047  0.697048  0.588885  1
  Al  Al65  1  0.320803  0.195576  0.589651  1
  Al  Al66  1  0.548592  0.739407  0.561651  1
  Al  Al67  1  0.377046  0.425108  0.603306  1
  Al  Al68  1  0.606534  0.967874  0.575306  1
  Al  Al69  1  0.102327  0.468634  0.574627  1
  Al  Al70  1  0.872658  0.925618  0.602981  1
  Al  Al71  1  0.876823  0.426837  0.601618  1
  Al  Al72  1  0.104827  0.968699  0.574198  1
  Al  Al73  1  0.357197  0.113528  0.644847  1
  Al  Al74  1  0.592459  0.652499  0.616355  1
  Al  Al75  1  0.095695  0.151135  0.615907  1
  Al  Al76  1  0.866127  0.613713  0.643979  1
  Al  Al77  1  0.865676  0.106231  0.645689  1
  Al  Al78  1  0.092035  0.652885  0.616725  1
  Al  Al79  1  0.925586  0.336854  0.656931  1
  Al  Al80  1  0.150025  0.878031  0.631647  1
  Al  Al81  1  0.644626  0.381112  0.629957  1
  Al  Al82  1  0.419073  0.837427  0.657679  1
  Al  Al83  1  0.417785  0.339778  0.657670  1
  Al  Al84  1  0.645972  0.882799  0.629883  1
  Al  Al85  1  0.893581  0.024522  0.701072  1
  Al  Al86  1  0.139121  0.571385  0.670530  1
  Al  Al87  1  0.633936  0.063593  0.671059  1
  Al  Al88  1  0.404860  0.522633  0.700336  1
  Al  Al89  1  0.386044  0.021302  0.701785  1
  Al  Al90  1  0.641781  0.556602  0.673632  1
  Al  Al91  1  0.489209  0.236001  0.714259  1
  Al  Al92  1  0.695307  0.796254  0.688175  1
  Al  Al93  1  0.190594  0.301570  0.687585  1
  Al  Al94  1  0.976560  0.736554  0.713300  1
  Al  Al95  1  0.939974  0.261680  0.710481  1
  Al  Al96  1  0.187488  0.807879  0.686871  1
  Fe  Fe97  1  0.880958  0.905423  0.300250  1
  Fe  Fe98  1  0.662404  0.357074  0.325301  1
  Fe  Fe99  1  0.329378  0.682914  0.286509  1
  Fe  Fe100  1  0.108124  0.135716  0.313478  1
  Fe  Fe101  1  0.426304  0.818021  0.351688  1
  Fe  Fe102  1  0.201044  0.275411  0.379729  1
  Fe  Fe103  1  0.876284  0.589929  0.338069  1
  Fe  Fe104  1  0.647384  0.045989  0.366059  1
  Fe  Fe105  1  0.972091  0.731331  0.407731  1
  Fe  Fe106  1  0.743462  0.188462  0.435547  1
  Fe  Fe107  1  0.419132  0.503818  0.393585  1
  Fe  Fe108  1  0.190809  0.959878  0.421616  1
  Fe  Fe109  1  0.515351  0.644360  0.463265  1
  Fe  Fe110  1  0.287496  0.100248  0.491181  1
  Fe  Fe111  1  0.962907  0.416008  0.449328  1
  Fe  Fe112  1  0.734347  0.872371  0.477308  1
  Fe  Fe113  1  0.059512  0.556491  0.518987  1
  Fe  Fe114  1  0.830952  0.012855  0.546966  1
  Fe  Fe115  1  0.506363  0.328615  0.505113  1
  Fe  Fe116  1  0.278509  0.784502  0.533030  1
  Fe  Fe117  1  0.603050  0.468985  0.574679  1
  Fe  Fe118  1  0.374728  0.925044  0.602709  1
  Fe  Fe119  1  0.050397  0.240400  0.560748  1
  Fe  Fe120  1  0.821769  0.697532  0.588563  1
  Fe  Fe121  1  0.146475  0.382873  0.630235  1
  Fe  Fe122  1  0.917576  0.838934  0.658226  1
  Fe  Fe123  1  0.592815  0.153451  0.616566  1
  Fe  Fe124  1  0.367556  0.610841  0.644607  1
  Fe  Fe125  1  0.685735  0.293146  0.682816  1
  Fe  Fe126  1  0.464481  0.745948  0.709785  1
  Fe  Fe127  1  0.131455  0.071789  0.670994  1
  Fe  Fe128  1  0.912901  0.523440  0.696044  1
