# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33702613
_cell_length_b   16.37584914
_cell_length_c   47.81389945
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.28362908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al108 Fe36'
_cell_volume   4124.11992409
_cell_formula_units_Z   36
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  0.718958  0.945862  0.301537  1
  Al  Al2  1  0.032405  0.577270  0.278012  1
  Al  Al3  1  0.412488  0.332218  0.329035  1
  Al  Al4  1  0.228428  0.945783  0.301522  1
  Al  Al5  1  0.545365  0.577241  0.278016  1
  Al  Al6  1  0.920699  0.332232  0.329030  1
  Al  Al7  1  0.536317  0.071959  0.277281  1
  Al  Al8  1  0.913340  0.826012  0.328667  1
  Al  Al9  1  0.224443  0.447952  0.300123  1
  Al  Al10  1  0.840836  0.179818  0.307040  1
  Al  Al11  1  0.140960  0.786060  0.282097  1
  Al  Al12  1  0.528567  0.554260  0.333713  1
  Al  Al13  1  0.339031  0.179762  0.307078  1
  Al  Al14  1  0.644113  0.786146  0.282155  1
  Al  Al15  1  0.025612  0.554236  0.333724  1
  Al  Al16  1  0.029824  0.059490  0.332575  1
  Al  Al17  1  0.338587  0.677529  0.310212  1
  Al  Al18  1  0.653933  0.308048  0.281642  1
  Al  Al19  1  0.789822  0.088972  0.379234  1
  Al  Al20  1  0.099932  0.709571  0.355428  1
  Al  Al21  1  0.479095  0.468021  0.406012  1
  Al  Al22  1  0.300350  0.088987  0.379209  1
  Al  Al23  1  0.610248  0.709605  0.355403  1
  Al  Al24  1  0.989976  0.468033  0.405990  1
  Al  Al25  1  0.604165  0.207383  0.353617  1
  Al  Al26  1  0.983569  0.966190  0.405142  1
  Al  Al27  1  0.293485  0.586300  0.380534  1
  Al  Al28  1  0.912580  0.315603  0.384532  1
  Al  Al29  1  0.222904  0.936673  0.357815  1
  Al  Al30  1  0.602686  0.696557  0.410605  1
  Al  Al31  1  0.403038  0.315593  0.384546  1
  Al  Al32  1  0.713499  0.936655  0.357834  1
  Al  Al33  1  0.093617  0.696546  0.410628  1
  Al  Al34  1  0.098905  0.197477  0.409707  1
  Al  Al35  1  0.410101  0.820280  0.384405  1
  Al  Al36  1  0.719495  0.438818  0.359609  1
  Al  Al37  1  0.859372  0.226974  0.456787  1
  Al  Al38  1  0.169998  0.848594  0.431386  1
  Al  Al39  1  0.549621  0.607438  0.482893  1
  Al  Al40  1  0.368949  0.226983  0.456767  1
  Al  Al41  1  0.679784  0.848606  0.431362  1
  Al  Al42  1  0.058982  0.607453  0.482872  1
  Al  Al43  1  0.673148  0.345356  0.431542  1
  Al  Al44  1  0.052773  0.104363  0.482669  1
  Al  Al45  1  0.363257  0.725677  0.457486  1
  Al  Al46  1  0.982305  0.455192  0.461745  1
  Al  Al47  1  0.292311  0.075195  0.435467  1
  Al  Al48  1  0.672370  0.835117  0.487313  1
  Al  Al49  1  0.472924  0.455179  0.461766  1
  Al  Al50  1  0.782938  0.075184  0.435490  1
  Al  Al51  1  0.162673  0.835105  0.487336  1
  Al  Al52  1  0.168571  0.336716  0.486913  1
  Al  Al53  1  0.479065  0.957820  0.461258  1
  Al  Al54  1  0.789107  0.578064  0.435891  1
  Al  Al55  1  0.929171  0.366325  0.533896  1
  Al  Al56  1  0.239106  0.986400  0.508327  1
  Al  Al57  1  0.619165  0.746323  0.560173  1
  Al  Al58  1  0.438552  0.366338  0.533875  1
  Al  Al59  1  0.748803  0.986412  0.508304  1
  Al  Al60  1  0.128539  0.746333  0.560151  1
  Al  Al61  1  0.742906  0.484801  0.508727  1
  Al  Al62  1  0.122369  0.243453  0.559749  1
  Al  Al63  1  0.432411  0.863697  0.534383  1
  Al  Al64  1  0.052104  0.594544  0.538854  1
  Al  Al65  1  0.361856  0.214079  0.512748  1
  Al  Al66  1  0.741478  0.972923  0.564255  1
  Al  Al67  1  0.542527  0.594535  0.538874  1
  Al  Al68  1  0.852494  0.214065  0.512768  1
  Al  Al69  1  0.231692  0.972911  0.564278  1
  Al  Al70  1  0.238328  0.476162  0.564098  1
  Al  Al71  1  0.548219  0.095840  0.538154  1
  Al  Al72  1  0.858703  0.717154  0.512972  1
  Al  Al73  1  0.998897  0.505915  0.611108  1
  Al  Al74  1  0.308791  0.124960  0.585035  1
  Al  Al75  1  0.688572  0.884844  0.637826  1
  Al  Al76  1  0.508439  0.505924  0.611095  1
  Al  Al77  1  0.817860  0.124971  0.585012  1
  Al  Al78  1  0.197977  0.884863  0.637806  1
  Al  Al79  1  0.812571  0.624040  0.585933  1
  Al  Al80  1  0.191982  0.382699  0.636031  1
  Al  Al81  1  0.501375  1.001237  0.611235  1
  Al  Al82  1  0.121655  0.732546  0.616406  1
  Al  Al83  1  0.432381  0.353496  0.589628  1
  Al  Al84  1  0.811544  0.111946  0.640212  1
  Al  Al85  1  0.611126  0.732530  0.616431  1
  Al  Al86  1  0.921501  0.353484  0.589650  1
  Al  Al87  1  0.301229  0.111912  0.640237  1
  Al  Al88  1  0.307311  0.614134  0.642023  1
  Al  Al89  1  0.617991  0.235218  0.615106  1
  Al  Al90  1  0.927908  0.855327  0.590498  1
  Al  Al91  1  0.070640  0.641699  0.688600  1
  Al  Al92  1  0.382909  0.267257  0.661928  1
  Al  Al93  1  0.770516  0.035457  0.713543  1
  Al  Al94  1  0.572445  0.641755  0.688563  1
  Al  Al95  1  0.885864  0.267281  0.661916  1
  Al  Al96  1  0.267363  0.035371  0.713486  1
  Al  Al97  1  0.881652  0.762027  0.663066  1
  Al  Al98  1  0.257543  0.513470  0.713999  1
  Al  Al99  1  0.572889  0.143988  0.685429  1
  Al  Al100  1  0.192518  0.875655  0.694104  1
  Al  Al101  1  0.498988  0.489299  0.666605  1
  Al  Al102  1  0.879072  0.244248  0.717628  1
  Al  Al103  1  0.683048  0.875734  0.694118  1
  Al  Al104  1  0.990777  0.489285  0.666610  1
  Al  Al105  1  0.366111  0.244276  0.717624  1
  Al  Al106  1  0.375159  0.749558  0.718359  1
  Al  Al107  1  0.687033  0.373565  0.695517  1
  Al  Al108  1  0.998137  0.995506  0.666973  1
  Fe  Fe109  1  0.528933  0.057402  0.332275  1
  Fe  Fe110  1  0.837741  0.675545  0.310790  1
  Fe  Fe111  1  0.148833  0.297483  0.284783  1
  Fe  Fe112  1  0.034301  0.067817  0.280542  1
  Fe  Fe113  1  0.413568  0.826816  0.328703  1
  Fe  Fe114  1  0.726269  0.451848  0.304535  1
  Fe  Fe115  1  0.598593  0.196621  0.409716  1
  Fe  Fe116  1  0.909315  0.818407  0.384458  1
  Fe  Fe117  1  0.218949  0.437458  0.359019  1
  Fe  Fe118  1  0.104571  0.208512  0.353809  1
  Fe  Fe119  1  0.484172  0.967670  0.405224  1
  Fe  Fe120  1  0.793927  0.587417  0.380515  1
  Fe  Fe121  1  0.668165  0.335648  0.487052  1
  Fe  Fe122  1  0.978514  0.956445  0.461273  1
  Fe  Fe123  1  0.288650  0.576891  0.436035  1
  Fe  Fe124  1  0.173534  0.346357  0.431471  1
  Fe  Fe125  1  0.553336  0.105768  0.482591  1
  Fe  Fe126  1  0.863713  0.726858  0.457328  1
  Fe  Fe127  1  0.737943  0.475160  0.564169  1
  Fe  Fe128  1  0.047763  0.094660  0.538312  1
  Fe  Fe129  1  0.358140  0.715749  0.513049  1
  Fe  Fe130  1  0.243312  0.485869  0.508588  1
  Fe  Fe131  1  0.622826  0.244626  0.559605  1
  Fe  Fe132  1  0.932962  0.865072  0.534368  1
  Fe  Fe133  1  0.806905  0.613005  0.641832  1
  Fe  Fe134  1  0.117549  0.234100  0.615125  1
  Fe  Fe135  1  0.427304  0.853847  0.590416  1
  Fe  Fe136  1  0.312884  0.624897  0.585925  1
  Fe  Fe137  1  0.692527  0.384059  0.636621  1
  Fe  Fe138  1  1.002161  1.003111  0.611182  1
  Fe  Fe139  1  0.877175  0.753700  0.715098  1
  Fe  Fe140  1  0.185207  0.369669  0.691105  1
  Fe  Fe141  1  0.497908  0.994702  0.666937  1
  Fe  Fe142  1  0.382543  0.764115  0.663365  1
  Fe  Fe143  1  0.762643  0.524035  0.710857  1
  Fe  Fe144  1  0.073735  0.145973  0.684850  1
