# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.09015776
_cell_length_b   6.80303363
_cell_length_c   50.18250346
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.45617721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al126 Fe42'
_cell_volume   4757.99046819
_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  0.337566  0.282488  0.274416  1
  Al  Al2  1  0.686783  0.091911  0.294557  1
  Al  Al3  1  0.028205  0.883920  0.319389  1
  Al  Al4  1  0.199233  0.786707  0.328506  1
  Al  Al5  1  0.504866  0.158835  0.284121  1
  Al  Al6  1  0.860046  0.986096  0.306097  1
  Al  Al7  1  0.182033  0.100118  0.295017  1
  Al  Al8  1  0.532273  0.885926  0.318398  1
  Al  Al9  1  0.854269  0.304926  0.273674  1
  Al  Al10  1  0.234158  0.764795  0.276802  1
  Al  Al11  1  0.578763  0.534286  0.297825  1
  Al  Al12  1  0.922253  0.357488  0.323077  1
  Al  Al13  1  0.404874  0.667897  0.287142  1
  Al  Al14  1  0.748321  0.455903  0.311020  1
  Al  Al15  1  0.044702  0.857012  0.267523  1
  Al  Al16  1  0.418809  0.355445  0.321087  1
  Al  Al17  1  0.741150  0.745386  0.276757  1
  Al  Al18  1  0.076725  0.544116  0.297416  1
  Al  Al19  1  0.369964  0.689678  0.339633  1
  Al  Al20  1  0.712648  0.485681  0.362454  1
  Al  Al21  1  0.055574  0.291046  0.384997  1
  Al  Al22  1  0.231080  0.191446  0.395652  1
  Al  Al23  1  0.545266  0.582028  0.350576  1
  Al  Al24  1  0.886359  0.386538  0.374097  1
  Al  Al25  1  0.216523  0.497610  0.362199  1
  Al  Al26  1  0.558446  0.293053  0.384211  1
  Al  Al27  1  0.870829  0.696813  0.340831  1
  Al  Al28  1  0.264243  0.159383  0.343213  1
  Al  Al29  1  0.607708  0.955752  0.365999  1
  Al  Al30  1  0.950971  0.758287  0.388503  1
  Al  Al31  1  0.433591  0.062421  0.354081  1
  Al  Al32  1  0.774926  0.859509  0.377272  1
  Al  Al33  1  0.090861  0.262065  0.333490  1
  Al  Al34  1  0.447875  0.753939  0.387851  1
  Al  Al35  1  0.761769  0.146827  0.343406  1
  Al  Al36  1  0.105824  0.954279  0.366724  1
  Al  Al37  1  0.399036  0.090596  0.406545  1
  Al  Al38  1  0.741499  0.891785  0.429320  1
  Al  Al39  1  0.084807  0.692966  0.451535  1
  Al  Al40  1  0.259312  0.592413  0.462584  1
  Al  Al41  1  0.573064  0.988043  0.418067  1
  Al  Al42  1  0.916207  0.790047  0.440624  1
  Al  Al43  1  0.244618  0.898266  0.428717  1
  Al  Al44  1  0.587433  0.696166  0.451066  1
  Al  Al45  1  0.901592  0.094228  0.406859  1
  Al  Al46  1  0.293781  0.561378  0.410429  1
  Al  Al47  1  0.636042  0.359342  0.432671  1
  Al  Al48  1  0.979356  0.161136  0.455175  1
  Al  Al49  1  0.461567  0.462070  0.421248  1
  Al  Al50  1  0.804675  0.262973  0.443820  1
  Al  Al51  1  0.119191  0.660915  0.399491  1
  Al  Al52  1  0.476098  0.157019  0.455109  1
  Al  Al53  1  0.790220  0.555532  0.410885  1
  Al  Al54  1  0.133976  0.355744  0.433214  1
  Al  Al55  1  0.427605  0.493933  0.473526  1
  Al  Al56  1  0.770593  0.294762  0.496032  1
  Al  Al57  1  0.113525  0.095158  0.518317  1
  Al  Al58  1  0.287894  0.994347  0.529343  1
  Al  Al59  1  0.602023  0.391577  0.484889  1
  Al  Al60  1  0.945122  0.192741  0.507394  1
  Al  Al61  1  0.273337  0.299621  0.495545  1
  Al  Al62  1  0.616274  0.099337  0.517866  1
  Al  Al63  1  0.930565  0.497765  0.473575  1
  Al  Al64  1  0.322070  0.962295  0.477212  1
  Al  Al65  1  0.665001  0.762691  0.499497  1
  Al  Al66  1  0.007989  0.563520  0.522003  1
  Al  Al67  1  0.490473  0.864712  0.488135  1
  Al  Al68  1  0.833571  0.665876  0.510640  1
  Al  Al69  1  0.147701  0.063106  0.466186  1
  Al  Al70  1  0.505030  0.559688  0.521954  1
  Al  Al71  1  0.819321  0.958115  0.477663  1
  Al  Al72  1  0.162257  0.757832  0.499984  1
  Al  Al73  1  0.456239  0.896316  0.540354  1
  Al  Al74  1  0.799553  0.698111  0.562858  1
  Al  Al75  1  0.141814  0.496074  0.585100  1
  Al  Al76  1  0.316404  0.396538  0.596037  1
  Al  Al77  1  0.630920  0.794480  0.551709  1
  Al  Al78  1  0.974028  0.595383  0.574280  1
  Al  Al79  1  0.301618  0.701709  0.562315  1
  Al  Al80  1  0.645375  0.501920  0.584644  1
  Al  Al81  1  0.959497  0.900433  0.540420  1
  Al  Al82  1  0.350788  0.364486  0.543994  1
  Al  Al83  1  0.694096  0.165667  0.566209  1
  Al  Al84  1  0.036559  0.966857  0.588984  1
  Al  Al85  1  0.519388  0.267405  0.554905  1
  Al  Al86  1  0.862531  0.069409  0.577462  1
  Al  Al87  1  0.176283  0.465040  0.532945  1
  Al  Al88  1  0.534003  0.963225  0.588670  1
  Al  Al89  1  0.848162  0.361287  0.544463  1
  Al  Al90  1  0.190977  0.159186  0.566811  1
  Al  Al91  1  0.484623  0.299166  0.607026  1
  Al  Al92  1  0.827887  0.101701  0.629530  1
  Al  Al93  1  0.171352  0.898069  0.652316  1
  Al  Al94  1  0.344734  0.795388  0.662039  1
  Al  Al95  1  0.660668  0.197943  0.618257  1
  Al  Al96  1  0.002004  0.995032  0.641448  1
  Al  Al97  1  0.329770  0.103174  0.628805  1
  Al  Al98  1  0.673825  0.910626  0.652123  1
  Al  Al99  1  0.987720  0.303514  0.607678  1
  Al  Al100  1  0.380020  0.766407  0.610532  1
  Al  Al101  1  0.722947  0.571772  0.633075  1
  Al  Al102  1  0.065631  0.367774  0.655896  1
  Al  Al103  1  0.549236  0.670915  0.621432  1
  Al  Al104  1  0.890329  0.475425  0.644953  1
  Al  Al105  1  0.204514  0.866007  0.599877  1
  Al  Al106  1  0.564766  0.360640  0.654698  1
  Al  Al107  1  0.877149  0.764399  0.611318  1
  Al  Al108  1  0.219072  0.559842  0.633330  1
  Al  Al109  1  0.513342  0.699965  0.672452  1
  Al  Al110  1  0.856832  0.523167  0.697704  1
  Al  Al111  1  0.201437  0.292658  0.718727  1
  Al  Al112  1  0.390893  0.200441  0.728006  1
  Al  Al113  1  0.687274  0.601550  0.684509  1
  Al  Al114  1  0.030720  0.389556  0.708387  1
  Al  Al115  1  0.358870  0.513337  0.698113  1
  Al  Al116  1  0.694445  0.312067  0.718772  1
  Al  Al117  1  0.016786  0.702007  0.674442  1
  Al  Al118  1  0.407389  0.173532  0.676140  1
  Al  Al119  1  0.748812  0.965542  0.700972  1
  Al  Al120  1  0.098029  0.774965  0.721113  1
  Al  Al121  1  0.575549  0.071357  0.689432  1
  Al  Al122  1  0.930728  0.898618  0.711408  1
  Al  Al123  1  0.236362  0.270746  0.667023  1
  Al  Al124  1  0.581325  0.752527  0.721855  1
  Al  Al125  1  0.903322  0.171527  0.677131  1
  Al  Al126  1  0.253562  0.957335  0.700512  1
  Fe  Fe127  1  0.248415  0.459447  0.311064  1
  Fe  Fe128  1  0.568704  0.839174  0.270036  1
  Fe  Fe129  1  0.905955  0.651344  0.292139  1
  Fe  Fe130  1  0.354192  0.986941  0.307984  1
  Fe  Fe131  1  0.699977  0.785715  0.328308  1
  Fe  Fe132  1  0.012647  0.183121  0.288225  1
  Fe  Fe133  1  0.277344  0.859339  0.376826  1
  Fe  Fe134  1  0.591001  0.249836  0.332255  1
  Fe  Fe135  1  0.934005  0.056439  0.355228  1
  Fe  Fe136  1  0.386603  0.391236  0.373050  1
  Fe  Fe137  1  0.729103  0.190338  0.395719  1
  Fe  Fe138  1  0.043704  0.590025  0.351472  1
  Fe  Fe139  1  0.305912  0.260610  0.443809  1
  Fe  Fe140  1  0.619498  0.656760  0.399258  1
  Fe  Fe141  1  0.962819  0.458989  0.421909  1
  Fe  Fe142  1  0.415249  0.793490  0.440025  1
  Fe  Fe143  1  0.758068  0.593757  0.462563  1
  Fe  Fe144  1  0.072530  0.992697  0.418148  1
  Fe  Fe145  1  0.334472  0.662684  0.510661  1
  Fe  Fe146  1  0.648548  0.060650  0.466183  1
  Fe  Fe147  1  0.991676  0.861575  0.488625  1
  Fe  Fe148  1  0.443919  0.195878  0.506904  1
  Fe  Fe149  1  0.787047  0.996803  0.529346  1
  Fe  Fe150  1  0.101123  0.394769  0.484868  1
  Fe  Fe151  1  0.363065  0.064755  0.577381  1
  Fe  Fe152  1  0.677527  0.463696  0.532966  1
  Fe  Fe153  1  0.020346  0.263963  0.555504  1
  Fe  Fe154  1  0.472775  0.598464  0.573620  1
  Fe  Fe155  1  0.816096  0.400693  0.596271  1
  Fe  Fe156  1  0.129683  0.796843  0.551720  1
  Fe  Fe157  1  0.391891  0.467428  0.644057  1
  Fe  Fe158  1  0.706491  0.867115  0.599810  1
  Fe  Fe159  1  0.048992  0.666216  0.622479  1
  Fe  Fe160  1  0.501590  1.001014  0.640301  1
  Fe  Fe161  1  0.844594  0.807617  0.663274  1
  Fe  Fe162  1  0.158251  0.198114  0.618703  1
  Fe  Fe163  1  0.422947  0.874332  0.707304  1
  Fe  Fe164  1  0.735618  0.271738  0.667221  1
  Fe  Fe165  1  0.081402  0.070512  0.687545  1
  Fe  Fe166  1  0.529640  0.406109  0.703390  1
  Fe  Fe167  1  0.866890  0.218279  0.725493  1
  Fe  Fe168  1  0.187179  0.598005  0.684465  1
