# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.21731353
_cell_length_b   6.78716947
_cell_length_c   46.14466933
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   57.34789429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al126 Fe42'
_cell_volume   5067.51963977
_cell_formula_units_Z   42
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  0.002315  0.494850  0.316843  1
  Al  Al2  1  0.301666  0.332874  0.340296  1
  Al  Al3  1  0.704891  0.623366  0.296305  1
  Al  Al4  1  0.859262  0.552750  0.306376  1
  Al  Al5  1  0.156996  0.403362  0.330291  1
  Al  Al6  1  0.560198  0.682051  0.288423  1
  Al  Al7  1  0.803705  0.326783  0.338364  1
  Al  Al8  1  0.212261  0.610969  0.296544  1
  Al  Al9  1  0.501932  0.461626  0.317391  1
  Al  Al10  1  0.925087  0.076888  0.301357  1
  Al  Al11  1  0.223711  0.944794  0.322295  1
  Al  Al12  1  0.626063  0.207512  0.282672  1
  Al  Al13  1  0.073070  0.031736  0.310188  1
  Al  Al14  1  0.372575  0.873281  0.332224  1
  Al  Al15  1  0.774995  0.147283  0.292020  1
  Al  Al16  1  0.135259  0.256142  0.280513  1
  Al  Al17  1  0.424418  0.114815  0.300103  1
  Al  Al18  1  0.721769  0.940802  0.323810  1
  Al  Al19  1  0.896852  0.041288  0.380204  1
  Al  Al20  1  0.193772  0.891190  0.401457  1
  Al  Al21  1  0.597620  0.185213  0.359499  1
  Al  Al22  1  0.751167  0.110102  0.370303  1
  Al  Al23  1  0.048762  0.962853  0.391566  1
  Al  Al24  1  0.452930  0.246149  0.350804  1
  Al  Al25  1  0.696681  0.881240  0.401428  1
  Al  Al26  1  0.100435  0.178466  0.359330  1
  Al  Al27  1  0.398275  0.023238  0.381609  1
  Al  Al28  1  0.820343  0.644999  0.363944  1
  Al  Al29  1  0.116954  0.504133  0.385246  1
  Al  Al30  1  0.520639  0.786496  0.343372  1
  Al  Al31  1  0.966050  0.579909  0.373821  1
  Al  Al32  1  0.262580  0.433543  0.395358  1
  Al  Al33  1  0.667172  0.716316  0.353664  1
  Al  Al34  1  0.020956  0.812094  0.343403  1
  Al  Al35  1  0.317319  0.662148  0.364290  1
  Al  Al36  1  0.614065  0.506190  0.384855  1
  Al  Al37  1  0.789765  0.594864  0.443097  1
  Al  Al38  1  0.087205  0.446675  0.464113  1
  Al  Al39  1  0.492040  0.737460  0.422738  1
  Al  Al40  1  0.644242  0.664089  0.433106  1
  Al  Al41  1  0.941438  0.518545  0.454006  1
  Al  Al42  1  0.346100  0.809078  0.413043  1
  Al  Al43  1  0.589558  0.437161  0.464810  1
  Al  Al44  1  0.993642  0.736086  0.422787  1
  Al  Al45  1  0.291066  0.585156  0.444270  1
  Al  Al46  1  0.712085  0.207098  0.426657  1
  Al  Al47  1  0.009706  0.062411  0.447602  1
  Al  Al48  1  0.414077  0.352459  0.406270  1
  Al  Al49  1  0.857843  0.138575  0.436621  1
  Al  Al50  1  0.155706  0.990854  0.457661  1
  Al  Al51  1  0.560198  0.280012  0.416124  1
  Al  Al52  1  0.913104  0.364463  0.405183  1
  Al  Al53  1  0.210661  0.215596  0.426268  1
  Al  Al54  1  0.507693  0.064889  0.447328  1
  Al  Al55  1  0.682671  0.150831  0.506052  1
  Al  Al56  1  0.980284  1.003660  0.526626  1
  Al  Al57  1  0.384910  0.295855  0.485369  1
  Al  Al58  1  0.536916  0.220461  0.496057  1
  Al  Al59  1  0.834298  0.076193  0.516621  1
  Al  Al60  1  0.238829  0.367736  0.475305  1
  Al  Al61  1  0.482166  0.994186  0.527681  1
  Al  Al62  1  0.886799  0.292671  0.485528  1
  Al  Al63  1  0.184143  0.142134  0.506799  1
  Al  Al64  1  0.604928  0.764711  0.489470  1
  Al  Al65  1  0.902688  0.619688  0.510154  1
  Al  Al66  1  0.307314  0.911883  0.468897  1
  Al  Al67  1  0.750682  0.695081  0.499465  1
  Al  Al68  1  0.048769  0.547806  0.520217  1
  Al  Al69  1  0.453300  0.839350  0.478901  1
  Al  Al70  1  0.805432  0.921356  0.467841  1
  Al  Al71  1  0.103455  0.773409  0.488723  1
  Al  Al72  1  0.400800  0.622872  0.509994  1
  Al  Al73  1  0.575514  0.708445  0.568866  1
  Al  Al74  1  0.873521  0.563083  0.589252  1
  Al  Al75  1  0.277892  0.853132  0.547920  1
  Al  Al76  1  0.429756  0.776967  0.558902  1
  Al  Al77  1  0.727400  0.635531  0.579398  1
  Al  Al78  1  0.131893  0.924688  0.537861  1
  Al  Al79  1  0.374495  0.551079  0.590339  1
  Al  Al80  1  0.779905  0.850653  0.548195  1
  Al  Al81  1  0.076937  0.699946  0.569255  1
  Al  Al82  1  0.497833  0.320679  0.552426  1
  Al  Al83  1  0.795558  0.178082  0.572784  1
  Al  Al84  1  0.200394  0.468867  0.531409  1
  Al  Al85  1  0.643356  0.251453  0.562417  1
  Al  Al86  1  0.941498  0.106464  0.582480  1
  Al  Al87  1  0.346160  0.396998  0.541516  1
  Al  Al88  1  0.698041  0.478382  0.530712  1
  Al  Al89  1  0.996532  0.330386  0.551253  1
  Al  Al90  1  0.293956  0.179456  0.572735  1
  Al  Al91  1  0.467255  0.270544  0.631578  1
  Al  Al92  1  0.766959  0.129046  0.652150  1
  Al  Al93  1  0.170644  0.411409  0.610276  1
  Al  Al94  1  0.321548  0.335633  0.621702  1
  Al  Al95  1  0.620426  0.199227  0.641858  1
  Al  Al96  1  0.025019  0.482000  0.600164  1
  Al  Al97  1  0.266642  0.103448  0.652120  1
  Al  Al98  1  0.673533  0.409353  0.610667  1
  Al  Al99  1  0.970279  0.253394  0.631233  1
  Al  Al100  1  0.390747  0.874255  0.615318  1
  Al  Al101  1  0.689978  0.730329  0.636023  1
  Al  Al102  1  0.093826  0.024352  0.594065  1
  Al  Al103  1  0.536431  0.805441  0.625219  1
  Al  Al104  1  0.834668  0.669393  0.644719  1
  Al  Al105  1  0.238836  0.952690  0.603956  1
  Al  Al106  1  0.590918  0.034302  0.594094  1
  Al  Al107  1  0.889323  0.892304  0.613913  1
  Al  Al108  1  0.187163  0.737076  0.636193  1
  Al  Al109  1  0.362511  0.838655  0.694165  1
  Al  Al110  1  0.661536  0.708030  0.712851  1
  Al  Al111  1  0.063887  0.970749  0.673227  1
  Al  Al112  1  0.214528  0.883806  0.685334  1
  Al  Al113  1  0.512603  0.768259  0.703502  1
  Al  Al114  1  0.915023  0.042261  0.663299  1
  Al  Al115  1  0.152339  0.659401  0.715009  1
  Al  Al116  1  0.565830  0.974740  0.671712  1
  Al  Al117  1  0.863181  0.800728  0.695419  1
  Al  Al118  1  0.285283  0.420693  0.678680  1
  Al  Al119  1  0.582707  0.292176  0.699217  1
  Al  Al120  1  0.985933  0.582669  0.655227  1
  Al  Al121  1  0.428337  0.362792  0.689146  1
  Al  Al122  1  0.727400  0.233491  0.707099  1
  Al  Al123  1  0.130602  0.512181  0.665231  1
  Al  Al124  1  0.483894  0.588760  0.657159  1
  Al  Al125  1  0.785666  0.453916  0.678132  1
  Al  Al126  1  0.075337  0.304573  0.698979  1
  Fe  Fe127  1  0.870252  0.875570  0.334096  1
  Fe  Fe128  1  0.278560  0.166638  0.294920  1
  Fe  Fe129  1  0.573226  0.007058  0.314712  1
  Fe  Fe130  1  0.064918  0.694689  0.291211  1
  Fe  Fe131  1  0.355148  0.549059  0.311708  1
  Fe  Fe132  1  0.654600  0.391661  0.329184  1
  Fe  Fe133  1  0.763960  0.432888  0.394941  1
  Fe  Fe134  1  0.168725  0.731099  0.353169  1
  Fe  Fe135  1  0.465731  0.575868  0.374452  1
  Fe  Fe136  1  0.952731  0.255327  0.348870  1
  Fe  Fe137  1  0.250158  0.105054  0.370822  1
  Fe  Fe138  1  0.547496  0.953524  0.391644  1
  Fe  Fe139  1  0.656769  0.989983  0.457643  1
  Fe  Fe140  1  0.061514  0.287793  0.415747  1
  Fe  Fe141  1  0.358978  0.136421  0.437122  1
  Fe  Fe142  1  0.845356  0.811790  0.412055  1
  Fe  Fe143  1  0.142618  0.664351  0.433338  1
  Fe  Fe144  1  0.440419  0.512866  0.454478  1
  Fe  Fe145  1  0.549573  0.546946  0.520569  1
  Fe  Fe146  1  0.954316  0.844676  0.478397  1
  Fe  Fe147  1  0.251917  0.694293  0.499664  1
  Fe  Fe148  1  0.738025  0.368596  0.474953  1
  Fe  Fe149  1  0.035682  0.221249  0.495859  1
  Fe  Fe150  1  0.333282  0.070866  0.517126  1
  Fe  Fe151  1  0.442242  0.103753  0.583467  1
  Fe  Fe152  1  0.847179  0.402676  0.541045  1
  Fe  Fe153  1  0.144981  0.251191  0.562184  1
  Fe  Fe154  1  0.630829  0.925560  0.537879  1
  Fe  Fe155  1  0.928621  0.779121  0.558400  1
  Fe  Fe156  1  0.226084  0.627750  0.579775  1
  Fe  Fe157  1  0.334868  0.660215  0.646652  1
  Fe  Fe158  1  0.740102  0.962018  0.603878  1
  Fe  Fe159  1  0.037440  0.810488  0.624700  1
  Fe  Fe160  1  0.523639  0.482654  0.600581  1
  Fe  Fe161  1  0.821867  0.339674  0.621070  1
  Fe  Fe162  1  0.118873  0.184444  0.642353  1
  Fe  Fe163  1  0.222681  0.220853  0.704311  1
  Fe  Fe164  1  0.632998  0.523882  0.666339  1
  Fe  Fe165  1  0.932450  0.366483  0.683814  1
  Fe  Fe166  1  0.417346  0.039973  0.661427  1
  Fe  Fe167  1  0.714373  0.908484  0.680811  1
  Fe  Fe168  1  0.009039  0.748904  0.700602  1
