# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28697913
_cell_length_b   23.08606283
_cell_length_c   47.98239663
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al126 Fe42'
_cell_volume   4748.79234724
_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  0.752841  0.314025  0.288266  1
  Al  Al2  1  0.752841  0.909792  0.312679  1
  Al  Al3  1  0.752841  0.692550  0.270426  1
  Al  Al4  1  0.752841  0.415875  0.312277  1
  Al  Al5  1  0.752841  0.201229  0.270007  1
  Al  Al6  1  0.752841  0.803685  0.288772  1
  Al  Al7  1  0.752841  0.511683  0.276241  1
  Al  Al8  1  0.752841  0.109419  0.300741  1
  Al  Al9  1  0.752841  0.714635  0.323233  1
  Al  Al10  1  0.252841  0.430251  0.280791  1
  Al  Al11  1  0.252841  0.042278  0.304042  1
  Al  Al12  1  0.252841  0.645287  0.325855  1
  Al  Al13  1  0.252841  0.152484  0.326865  1
  Al  Al14  1  0.252841  0.937355  0.282890  1
  Al  Al15  1  0.252841  0.538447  0.306125  1
  Al  Al16  1  0.252841  0.246107  0.294234  1
  Al  Al17  1  0.252841  0.842414  0.315218  1
  Al  Al18  1  0.252841  0.624469  0.271570  1
  Al  Al19  1  0.752841  0.123742  0.356406  1
  Al  Al20  1  0.752841  0.728695  0.379522  1
  Al  Al21  1  0.752841  0.517626  0.335929  1
  Al  Al22  1  0.752841  0.227906  0.378431  1
  Al  Al23  1  0.752841  0.014825  0.334918  1
  Al  Al24  1  0.752841  0.621627  0.357405  1
  Al  Al25  1  0.752841  0.321939  0.343629  1
  Al  Al26  1  0.752841  0.924444  0.366648  1
  Al  Al27  1  0.752841  0.530796  0.390014  1
  Al  Al28  1  0.252841  0.254251  0.348756  1
  Al  Al29  1  0.252841  0.857299  0.369672  1
  Al  Al30  1  0.252841  0.462999  0.393735  1
  Al  Al31  1  0.252841  0.965037  0.392679  1
  Al  Al32  1  0.252841  0.753265  0.349039  1
  Al  Al33  1  0.252841  0.359097  0.372060  1
  Al  Al34  1  0.252841  0.056635  0.359947  1
  Al  Al35  1  0.252841  0.660786  0.383394  1
  Al  Al36  1  0.252841  0.449208  0.339528  1
  Al  Al37  1  0.752841  0.940262  0.423349  1
  Al  Al38  1  0.752841  0.544216  0.446531  1
  Al  Al39  1  0.752841  0.333653  0.401728  1
  Al  Al40  1  0.752841  0.044155  0.445189  1
  Al  Al41  1  0.752841  0.832635  0.400751  1
  Al  Al42  1  0.752841  0.437234  0.423842  1
  Al  Al43  1  0.752841  0.137107  0.411053  1
  Al  Al44  1  0.752841  0.742087  0.433742  1
  Al  Al45  1  0.752841  0.346665  0.456370  1
  Al  Al46  1  0.252841  0.068462  0.414763  1
  Al  Al47  1  0.252841  0.674294  0.437817  1
  Al  Al48  1  0.252841  0.278373  0.460186  1
  Al  Al49  1  0.252841  0.781498  0.460173  1
  Al  Al50  1  0.252841  0.570260  0.416479  1
  Al  Al51  1  0.252841  0.174635  0.438176  1
  Al  Al52  1  0.252841  0.872016  0.427092  1
  Al  Al53  1  0.252841  0.476277  0.450506  1
  Al  Al54  1  0.252841  0.265452  0.405729  1
  Al  Al55  1  0.752841  0.755907  0.490358  1
  Al  Al56  1  0.752841  0.360179  0.513488  1
  Al  Al57  1  0.752841  0.150399  0.468478  1
  Al  Al58  1  0.752841  0.860034  0.512008  1
  Al  Al59  1  0.752841  0.648298  0.467973  1
  Al  Al60  1  0.752841  0.253920  0.490454  1
  Al  Al61  1  0.752841  0.953395  0.477863  1
  Al  Al62  1  0.752841  0.557380  0.500796  1
  Al  Al63  1  0.752841  0.163446  0.523075  1
  Al  Al64  1  0.252841  0.885129  0.481732  1
  Al  Al65  1  0.252841  0.489401  0.504862  1
  Al  Al66  1  0.252841  0.094910  0.526741  1
  Al  Al67  1  0.252841  0.597011  0.527246  1
  Al  Al68  1  0.252841  0.385275  0.483212  1
  Al  Al69  1  0.252841  0.991389  0.504766  1
  Al  Al70  1  0.252841  0.687928  0.494424  1
  Al  Al71  1  0.252841  0.291914  0.517357  1
  Al  Al72  1  0.252841  0.081863  0.472145  1
  Al  Al73  1  0.752841  0.571014  0.557402  1
  Al  Al74  1  0.752841  0.176847  0.580457  1
  Al  Al75  1  0.752841  0.966936  0.535033  1
  Al  Al76  1  0.752841  0.675049  0.578741  1
  Al  Al77  1  0.752841  0.463810  0.535046  1
  Al  Al78  1  0.752841  0.070674  0.557044  1
  Al  Al79  1  0.752841  0.769032  0.544713  1
  Al  Al80  1  0.752841  0.373293  0.568128  1
  Al  Al81  1  0.752841  0.979857  0.589491  1
  Al  Al82  1  0.252841  0.701093  0.548689  1
  Al  Al83  1  0.252841  0.305047  0.571870  1
  Al  Al84  1  0.252841  0.911656  0.593492  1
  Al  Al85  1  0.252841  0.412673  0.594469  1
  Al  Al86  1  0.252841  0.201153  0.550031  1
  Al  Al87  1  0.252841  0.808075  0.571378  1
  Al  Al88  1  0.252841  0.503222  0.561478  1
  Al  Al89  1  0.252841  0.108202  0.584166  1
  Al  Al90  1  0.252841  0.898644  0.538849  1
  Al  Al91  1  0.752841  0.388010  0.625548  1
  Al  Al92  1  0.752841  0.991058  0.646464  1
  Al  Al93  1  0.752841  0.782309  0.601485  1
  Al  Al94  1  0.752841  0.492043  0.646181  1
  Al  Al95  1  0.752841  0.280271  0.602540  1
  Al  Al96  1  0.752841  0.886212  0.623159  1
  Al  Al97  1  0.752841  0.584523  0.611825  1
  Al  Al98  1  0.752841  0.188673  0.635273  1
  Al  Al99  1  0.752841  0.796101  0.655692  1
  Al  Al100  1  0.252841  0.516614  0.615698  1
  Al  Al101  1  0.252841  0.121567  0.638813  1
  Al  Al102  1  0.252841  0.727683  0.659291  1
  Al  Al103  1  0.252841  0.230483  0.660301  1
  Al  Al104  1  0.252841  0.017403  0.616789  1
  Al  Al105  1  0.252841  0.623682  0.637814  1
  Al  Al106  1  0.252841  0.320864  0.628572  1
  Al  Al107  1  0.252841  0.923370  0.651590  1
  Al  Al108  1  0.252841  0.714513  0.605205  1
  Al  Al109  1  0.752841  0.203030  0.691178  1
  Al  Al110  1  0.752841  0.815058  0.714429  1
  Al  Al111  1  0.752841  0.600021  0.669364  1
  Al  Al112  1  0.752841  0.307953  0.712330  1
  Al  Al113  1  0.752841  0.092824  0.668355  1
  Al  Al114  1  0.752841  0.706861  0.689095  1
  Al  Al115  1  0.752841  0.402895  0.680002  1
  Al  Al116  1  0.752841  0.999201  0.700986  1
  Al  Al117  1  0.752841  0.620839  0.723650  1
  Al  Al118  1  0.252841  0.335517  0.682541  1
  Al  Al119  1  0.252841  0.931283  0.706954  1
  Al  Al120  1  0.252841  0.552759  0.724794  1
  Al  Al121  1  0.252841  0.044080  0.725213  1
  Al  Al122  1  0.252841  0.829434  0.682943  1
  Al  Al123  1  0.252841  0.441624  0.706448  1
  Al  Al124  1  0.252841  0.135890  0.694479  1
  Al  Al125  1  0.252841  0.733626  0.718979  1
  Al  Al126  1  0.252841  0.530674  0.671987  1
  Fe  Fe127  1  0.252841  0.347720  0.317244  1
  Fe  Fe128  1  0.252841  0.138786  0.275309  1
  Fe  Fe129  1  0.252841  0.736234  0.295063  1
  Fe  Fe130  1  0.752841  0.216436  0.323545  1
  Fe  Fe131  1  0.752841  1.002470  0.282653  1
  Fe  Fe132  1  0.752841  0.606582  0.303795  1
  Fe  Fe133  1  0.252841  0.162162  0.382240  1
  Fe  Fe134  1  0.252841  0.950320  0.337831  1
  Fe  Fe135  1  0.252841  0.556017  0.361101  1
  Fe  Fe136  1  0.752841  0.030564  0.389437  1
  Fe  Fe137  1  0.752841  0.818317  0.345163  1
  Fe  Fe138  1  0.752841  0.424607  0.368336  1
  Fe  Fe139  1  0.252841  0.978169  0.448810  1
  Fe  Fe140  1  0.252841  0.767299  0.404636  1
  Fe  Fe141  1  0.252841  0.371791  0.427492  1
  Fe  Fe142  1  0.752841  0.846937  0.456311  1
  Fe  Fe143  1  0.752841  0.635585  0.412596  1
  Fe  Fe144  1  0.752841  0.240622  0.434574  1
  Fe  Fe145  1  0.252841  0.794353  0.515771  1
  Fe  Fe146  1  0.252841  0.582895  0.471856  1
  Fe  Fe147  1  0.252841  0.188078  0.494061  1
  Fe  Fe148  1  0.752841  0.662413  0.523364  1
  Fe  Fe149  1  0.752841  0.450956  0.479449  1
  Fe  Fe150  1  0.752841  0.057230  0.501159  1
  Fe  Fe151  1  0.252841  0.609724  0.582624  1
  Fe  Fe152  1  0.252841  0.398372  0.538909  1
  Fe  Fe153  1  0.252841  0.004687  0.560646  1
  Fe  Fe154  1  0.752841  0.478010  0.590584  1
  Fe  Fe155  1  0.752841  0.267140  0.546410  1
  Fe  Fe156  1  0.752841  0.873518  0.567727  1
  Fe  Fe157  1  0.252841  0.426992  0.650057  1
  Fe  Fe158  1  0.252841  0.214745  0.605782  1
  Fe  Fe159  1  0.252841  0.820702  0.626884  1
  Fe  Fe160  1  0.752841  0.294989  0.657389  1
  Fe  Fe161  1  0.752841  0.083146  0.612980  1
  Fe  Fe162  1  0.752841  0.689292  0.634119  1
  Fe  Fe163  1  0.252841  0.242839  0.712567  1
  Fe  Fe164  1  0.252841  0.028872  0.671674  1
  Fe  Fe165  1  0.252841  0.638727  0.691425  1
  Fe  Fe166  1  0.752841  0.106523  0.719911  1
  Fe  Fe167  1  0.752841  0.897589  0.677975  1
  Fe  Fe168  1  0.752841  0.509075  0.700157  1
