# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23120012
_cell_length_b   6.82965216
_cell_length_c   46.98353097
_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   'Al72 Fe24'
_cell_volume   2962.11833245
_cell_formula_units_Z   24
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  0.328622  0.174550  0.303173  1
  Al  Al2  1  0.831306  0.878599  0.339338  1
  Al  Al3  1  0.077213  0.327230  0.286517  1
  Al  Al4  1  0.586636  0.033722  0.320540  1
  Al  Al5  1  0.083881  0.022535  0.320298  1
  Al  Al6  1  0.582344  0.735230  0.356561  1
  Al  Al7  1  0.173538  0.674550  0.303173  1
  Al  Al8  1  0.670854  0.378599  0.339338  1
  Al  Al9  1  0.418279  0.522535  0.320298  1
  Al  Al10  1  0.919816  0.235230  0.356561  1
  Al  Al11  1  0.424947  0.827230  0.286517  1
  Al  Al12  1  0.915524  0.533722  0.320540  1
  Al  Al13  1  0.331402  0.572631  0.373851  1
  Al  Al14  1  0.831242  0.272460  0.410235  1
  Al  Al15  1  0.084574  0.718732  0.356818  1
  Al  Al16  1  0.585259  0.421251  0.392501  1
  Al  Al17  1  0.087133  0.425730  0.392366  1
  Al  Al18  1  0.585711  0.123883  0.427871  1
  Al  Al19  1  0.170758  0.072631  0.373851  1
  Al  Al20  1  0.670918  0.772460  0.410235  1
  Al  Al21  1  0.415027  0.925730  0.392366  1
  Al  Al22  1  0.916449  0.623883  0.427871  1
  Al  Al23  1  0.417586  0.218732  0.356818  1
  Al  Al24  1  0.916901  0.921251  0.392501  1
  Al  Al25  1  0.331543  0.968275  0.446210  1
  Al  Al26  1  0.831488  0.665661  0.481880  1
  Al  Al27  1  0.086485  0.116512  0.428257  1
  Al  Al28  1  0.585811  0.814094  0.464191  1
  Al  Al29  1  0.085978  0.820138  0.463726  1
  Al  Al30  1  0.585864  0.517174  0.499520  1
  Al  Al31  1  0.170617  0.468275  0.446210  1
  Al  Al32  1  0.670672  0.165661  0.481880  1
  Al  Al33  1  0.416182  0.320138  0.463726  1
  Al  Al34  1  0.916296  0.017174  0.499520  1
  Al  Al35  1  0.415675  0.616512  0.428257  1
  Al  Al36  1  0.916349  0.314094  0.464191  1
  Al  Al37  1  0.331488  0.362551  0.517768  1
  Al  Al38  1  0.831543  0.059937  0.553438  1
  Al  Al39  1  0.085864  0.511038  0.500128  1
  Al  Al40  1  0.585978  0.208074  0.535922  1
  Al  Al41  1  0.085811  0.214118  0.535457  1
  Al  Al42  1  0.586485  0.911700  0.571391  1
  Al  Al43  1  0.170672  0.862551  0.517768  1
  Al  Al44  1  0.670617  0.559937  0.553438  1
  Al  Al45  1  0.416349  0.714118  0.535457  1
  Al  Al46  1  0.915675  0.411700  0.571391  1
  Al  Al47  1  0.416296  0.011038  0.500128  1
  Al  Al48  1  0.916182  0.708074  0.535922  1
  Al  Al49  1  0.331242  0.755752  0.589413  1
  Al  Al50  1  0.831402  0.455582  0.625797  1
  Al  Al51  1  0.085711  0.904329  0.571777  1
  Al  Al52  1  0.587133  0.602483  0.607282  1
  Al  Al53  1  0.085259  0.606961  0.607147  1
  Al  Al54  1  0.584574  0.309481  0.642830  1
  Al  Al55  1  0.170918  0.255752  0.589413  1
  Al  Al56  1  0.670758  0.955582  0.625797  1
  Al  Al57  1  0.416901  0.106961  0.607147  1
  Al  Al58  1  0.917586  0.809481  0.642830  1
  Al  Al59  1  0.416449  0.404329  0.571777  1
  Al  Al60  1  0.915027  0.102483  0.607282  1
  Al  Al61  1  0.331306  0.149613  0.660310  1
  Al  Al62  1  0.828622  0.853662  0.696475  1
  Al  Al63  1  0.082344  0.292983  0.643087  1
  Al  Al64  1  0.583881  0.005677  0.679350  1
  Al  Al65  1  0.086636  0.994490  0.679108  1
  Al  Al66  1  0.577213  0.700983  0.713131  1
  Al  Al67  1  0.170854  0.649613  0.660310  1
  Al  Al68  1  0.673538  0.353662  0.696475  1
  Al  Al69  1  0.415524  0.494490  0.679108  1
  Al  Al70  1  0.924947  0.200983  0.713131  1
  Al  Al71  1  0.419816  0.792983  0.643087  1
  Al  Al72  1  0.918279  0.505677  0.679350  1
  Fe  Fe73  1  0.167938  0.373779  0.339038  1
  Fe  Fe74  1  0.665221  0.679488  0.306418  1
  Fe  Fe75  1  0.334222  0.873779  0.339038  1
  Fe  Fe76  1  0.836939  0.179488  0.306418  1
  Fe  Fe77  1  0.167819  0.771027  0.410155  1
  Fe  Fe78  1  0.668352  0.075757  0.374636  1
  Fe  Fe79  1  0.334341  0.271027  0.410155  1
  Fe  Fe80  1  0.833808  0.575757  0.374636  1
  Fe  Fe81  1  0.167703  0.165498  0.481928  1
  Fe  Fe82  1  0.667640  0.468985  0.446023  1
  Fe  Fe83  1  0.334457  0.665498  0.481928  1
  Fe  Fe84  1  0.834520  0.968985  0.446023  1
  Fe  Fe85  1  0.167640  0.559227  0.553625  1
  Fe  Fe86  1  0.667703  0.862715  0.517721  1
  Fe  Fe87  1  0.334520  0.059227  0.553625  1
  Fe  Fe88  1  0.834457  0.362715  0.517721  1
  Fe  Fe89  1  0.168352  0.952456  0.625013  1
  Fe  Fe90  1  0.667819  0.257186  0.589494  1
  Fe  Fe91  1  0.333808  0.452456  0.625013  1
  Fe  Fe92  1  0.834341  0.757186  0.589494  1
  Fe  Fe93  1  0.165221  0.348725  0.693230  1
  Fe  Fe94  1  0.667938  0.654433  0.660611  1
  Fe  Fe95  1  0.336939  0.848725  0.693230  1
  Fe  Fe96  1  0.834222  0.154433  0.660611  1
