# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97546244
_cell_length_b   8.97103890
_cell_length_c   46.61730790
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al72 Fe72'
_cell_volume   3734.77429315
_cell_formula_units_Z   72
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  0.795656  0.128024  0.331252  1
  Al  Al2  1  0.127351  0.796330  0.331248  1
  Al  Al3  1  0.194498  0.195199  0.291625  1
  Al  Al4  1  0.570228  0.570919  0.274456  1
  Al  Al5  1  0.531349  0.861038  0.291349  1
  Al  Al6  1  0.490229  0.157549  0.310232  1
  Al  Al7  1  0.860298  0.532046  0.291348  1
  Al  Al8  1  0.822972  0.823695  0.310196  1
  Al  Al9  1  0.156834  0.490949  0.310230  1
  Al  Al10  1  0.703195  0.038091  0.385164  1
  Al  Al11  1  0.037469  0.703812  0.385163  1
  Al  Al12  1  0.098450  0.099114  0.347931  1
  Al  Al13  1  0.463780  0.464458  0.329659  1
  Al  Al14  1  0.430058  0.765848  0.348152  1
  Al  Al15  1  0.399964  0.067884  0.366034  1
  Al  Al16  1  0.765187  0.430728  0.348153  1
  Al  Al17  1  0.734971  0.735615  0.367080  1
  Al  Al18  1  0.067230  0.400619  0.366033  1
  Al  Al19  1  0.611466  0.945788  0.440752  1
  Al  Al20  1  0.945225  0.612030  0.440752  1
  Al  Al21  1  0.006238  0.006840  0.403746  1
  Al  Al22  1  0.370261  0.370884  0.385092  1
  Al  Al23  1  0.339337  0.673194  0.403585  1
  Al  Al24  1  0.309027  0.976712  0.422399  1
  Al  Al25  1  0.672589  0.339943  0.403586  1
  Al  Al26  1  0.642518  0.643104  0.422231  1
  Al  Al27  1  0.976129  0.309612  0.422400  1
  Al  Al28  1  0.519744  0.853559  0.496356  1
  Al  Al29  1  0.853054  0.520249  0.496356  1
  Al  Al30  1  0.914470  0.915012  0.459378  1
  Al  Al31  1  0.278405  0.278968  0.440758  1
  Al  Al32  1  0.247691  0.581315  0.459228  1
  Al  Al33  1  0.217160  0.884153  0.477860  1
  Al  Al34  1  0.580770  0.248235  0.459228  1
  Al  Al35  1  0.550388  0.550912  0.477788  1
  Al  Al36  1  0.883630  0.217684  0.477860  1
  Al  Al37  1  0.428050  0.761391  0.552004  1
  Al  Al38  1  0.760946  0.428493  0.552004  1
  Al  Al39  1  0.822461  0.822945  0.514879  1
  Al  Al40  1  0.186528  0.187030  0.496451  1
  Al  Al41  1  0.155895  0.489551  0.514960  1
  Al  Al42  1  0.125202  0.792094  0.533404  1
  Al  Al43  1  0.489068  0.156378  0.514960  1
  Al  Al44  1  0.458658  0.459120  0.533567  1
  Al  Al45  1  0.791630  0.125666  0.533404  1
  Al  Al46  1  0.336311  0.669246  0.607687  1
  Al  Al47  1  0.668862  0.336701  0.607688  1
  Al  Al48  1  0.730332  0.730755  0.570348  1
  Al  Al49  1  0.094515  0.094960  0.551977  1
  Al  Al50  1  0.063453  0.397698  0.570485  1
  Al  Al51  1  0.033451  0.700542  0.589125  1
  Al  Al52  1  0.397277  0.063876  0.570486  1
  Al  Al53  1  0.367033  0.367433  0.589263  1
  Al  Al54  1  0.700140  0.033854  0.589125  1
  Al  Al55  1  0.241995  0.577814  0.662857  1
  Al  Al56  1  0.577477  0.242336  0.662860  1
  Al  Al57  1  0.639286  0.639636  0.626839  1
  Al  Al58  1  0.002506  0.002896  0.607599  1
  Al  Al59  1  0.971004  0.305165  0.625804  1
  Al  Al60  1  0.940683  0.609563  0.644782  1
  Al  Al61  1  0.304805  0.971364  0.625804  1
  Al  Al62  1  0.275531  0.275869  0.644430  1
  Al  Al63  1  0.609230  0.941025  0.644783  1
  Al  Al64  1  0.137717  0.468823  0.718646  1
  Al  Al65  1  0.468516  0.138038  0.718646  1
  Al  Al66  1  0.549852  0.550141  0.682640  1
  Al  Al67  1  0.911857  0.912201  0.661467  1
  Al  Al68  1  0.883408  0.216996  0.682746  1
  Al  Al69  1  0.848198  0.510948  0.701330  1
  Al  Al70  1  0.216713  0.883696  0.682743  1
  Al  Al71  1  0.178454  0.178715  0.701431  1
  Al  Al72  1  0.510647  0.848463  0.701328  1
  Fe  Fe73  1  0.973140  0.308604  0.319672  1
  Fe  Fe74  1  0.307917  0.973823  0.319673  1
  Fe  Fe75  1  0.383563  0.384315  0.283413  1
  Fe  Fe76  1  0.644260  0.644962  0.322106  1
  Fe  Fe77  1  0.721575  0.055557  0.284013  1
  Fe  Fe78  1  0.678500  0.339119  0.301547  1
  Fe  Fe79  1  0.054774  0.722327  0.284011  1
  Fe  Fe80  1  0.007776  0.008513  0.301520  1
  Fe  Fe81  1  0.338433  0.679217  0.301542  1
  Fe  Fe82  1  0.886808  0.219951  0.376414  1
  Fe  Fe83  1  0.219311  0.887442  0.376412  1
  Fe  Fe84  1  0.281031  0.281723  0.338708  1
  Fe  Fe85  1  0.552577  0.553212  0.376013  1
  Fe  Fe86  1  0.613205  0.946687  0.338893  1
  Fe  Fe87  1  0.580785  0.250104  0.357133  1
  Fe  Fe88  1  0.946004  0.613891  0.338891  1
  Fe  Fe89  1  0.915111  0.915752  0.357508  1
  Fe  Fe90  1  0.249453  0.581431  0.357132  1
  Fe  Fe91  1  0.793617  0.127671  0.431527  1
  Fe  Fe92  1  0.127097  0.794190  0.431527  1
  Fe  Fe93  1  0.188370  0.188991  0.394337  1
  Fe  Fe94  1  0.460363  0.460939  0.431439  1
  Fe  Fe95  1  0.520929  0.856171  0.394420  1
  Fe  Fe96  1  0.490347  0.157996  0.412756  1
  Fe  Fe97  1  0.855554  0.521544  0.394420  1
  Fe  Fe98  1  0.824687  0.825278  0.413119  1
  Fe  Fe99  1  0.157404  0.490938  0.412756  1
  Fe  Fe100  1  0.701552  0.035704  0.487092  1
  Fe  Fe101  1  0.035191  0.702065  0.487093  1
  Fe  Fe102  1  0.096386  0.096939  0.450114  1
  Fe  Fe103  1  0.368513  0.369027  0.487150  1
  Fe  Fe104  1  0.429604  0.763445  0.449982  1
  Fe  Fe105  1  0.399053  0.066435  0.468645  1
  Fe  Fe106  1  0.762891  0.430159  0.449983  1
  Fe  Fe107  1  0.732439  0.732973  0.468550  1
  Fe  Fe108  1  0.065902  0.399587  0.468645  1
  Fe  Fe109  1  0.609896  0.943673  0.542717  1
  Fe  Fe110  1  0.943219  0.610350  0.542717  1
  Fe  Fe111  1  0.004506  0.005000  0.505664  1
  Fe  Fe112  1  0.276677  0.277129  0.542839  1
  Fe  Fe113  1  0.337877  0.671388  0.505625  1
  Fe  Fe114  1  0.307199  0.974113  0.524182  1
  Fe  Fe115  1  0.670894  0.338370  0.505624  1
  Fe  Fe116  1  0.640392  0.640867  0.524104  1
  Fe  Fe117  1  0.973639  0.307672  0.524182  1
  Fe  Fe118  1  0.518579  0.851057  0.598396  1
  Fe  Fe119  1  0.850670  0.518969  0.598395  1
  Fe  Fe120  1  0.912515  0.912949  0.561213  1
  Fe  Fe121  1  0.184661  0.185054  0.598246  1
  Fe  Fe122  1  0.245901  0.579578  0.561311  1
  Fe  Fe123  1  0.215130  0.881859  0.579681  1
  Fe  Fe124  1  0.579147  0.246333  0.561311  1
  Fe  Fe125  1  0.549081  0.549497  0.580055  1
  Fe  Fe126  1  0.881444  0.215546  0.579681  1
  Fe  Fe127  1  0.425487  0.759780  0.654060  1
  Fe  Fe128  1  0.759463  0.425803  0.654063  1
  Fe  Fe129  1  0.819851  0.820217  0.616349  1
  Fe  Fe130  1  0.093682  0.094008  0.653876  1
  Fe  Fe131  1  0.153099  0.487777  0.616679  1
  Fe  Fe132  1  0.125222  0.790628  0.635551  1
  Fe  Fe133  1  0.487410  0.153471  0.616681  1
  Fe  Fe134  1  0.457731  0.458093  0.635872  1
  Fe  Fe135  1  0.790263  0.125593  0.635553  1
  Fe  Fe136  1  0.323399  0.656710  0.709348  1
  Fe  Fe137  1  0.656468  0.323661  0.709350  1
  Fe  Fe138  1  0.732718  0.733033  0.673290  1
  Fe  Fe139  1  0.985880  0.986114  0.708843  1
  Fe  Fe140  1  0.062852  0.395381  0.670870  1
  Fe  Fe141  1  0.029330  0.701854  0.691333  1
  Fe  Fe142  1  0.395087  0.063156  0.670870  1
  Fe  Fe143  1  0.365583  0.365913  0.690758  1
  Fe  Fe144  1  0.701536  0.029622  0.691338  1
