# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15152467
_cell_length_b   13.92567089
_cell_length_c   47.36984566
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.30231030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al144 Fe48'
_cell_volume   5697.51962167
_cell_formula_units_Z   48
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  0.842975  0.854957  0.304687  1
  Al  Al2  1  0.009159  0.183437  0.323327  1
  Al  Al3  1  0.674370  0.541842  0.286637  1
  Al  Al4  1  0.605362  0.885934  0.279679  1
  Al  Al5  1  0.764580  0.197679  0.296669  1
  Al  Al6  1  0.925597  0.518239  0.318246  1
  Al  Al7  1  0.341319  0.849596  0.306654  1
  Al  Al8  1  0.506549  0.175946  0.325922  1
  Al  Al9  1  0.174087  0.540196  0.288338  1
  Al  Al10  1  0.592488  0.015652  0.317758  1
  Al  Al11  1  0.255445  0.374269  0.282516  1
  Al  Al12  1  0.439692  0.692534  0.296911  1
  Al  Al13  1  0.361839  0.037264  0.288445  1
  Al  Al14  1  0.518743  0.354460  0.304733  1
  Al  Al15  1  0.680912  0.677302  0.325107  1
  Al  Al16  1  0.100117  0.019754  0.315461  1
  Al  Al17  1  0.804859  0.390014  0.278491  1
  Al  Al18  1  0.961901  0.695784  0.295453  1
  Al  Al19  1  0.329436  0.818466  0.361348  1
  Al  Al20  1  0.487969  0.136545  0.379926  1
  Al  Al21  1  0.170699  0.498232  0.342983  1
  Al  Al22  1  0.088724  0.836785  0.335275  1
  Al  Al23  1  0.249931  0.155854  0.353646  1
  Al  Al24  1  0.410813  0.477815  0.372317  1
  Al  Al25  1  0.825718  0.817070  0.362382  1
  Al  Al26  1  0.986262  0.136419  0.380814  1
  Al  Al27  1  0.661240  0.494067  0.343662  1
  Al  Al28  1  0.077919  0.976060  0.372209  1
  Al  Al29  1  0.754465  0.334959  0.335238  1
  Al  Al30  1  0.917317  0.657058  0.353911  1
  Al  Al31  1  0.835160  0.996677  0.343953  1
  Al  Al32  1  0.995264  0.317331  0.362828  1
  Al  Al33  1  0.156598  0.636563  0.380887  1
  Al  Al34  1  0.580300  0.977209  0.371207  1
  Al  Al35  1  0.265121  0.338176  0.335515  1
  Al  Al36  1  0.423082  0.658577  0.351918  1
  Al  Al37  1  0.807217  0.776584  0.417010  1
  Al  Al38  1  0.967359  0.096430  0.435631  1
  Al  Al39  1  0.647761  0.456943  0.398595  1
  Al  Al40  1  0.570376  0.796450  0.390057  1
  Al  Al41  1  0.730447  0.116183  0.408691  1
  Al  Al42  1  0.889523  0.435459  0.427439  1
  Al  Al43  1  0.305990  0.775634  0.418507  1
  Al  Al44  1  0.465801  0.094862  0.437053  1
  Al  Al45  1  0.146334  0.456003  0.400155  1
  Al  Al46  1  0.559207  0.935132  0.427918  1
  Al  Al47  1  0.238543  0.295672  0.391208  1
  Al  Al48  1  0.399561  0.616273  0.409400  1
  Al  Al49  1  0.315755  0.956177  0.399261  1
  Al  Al50  1  0.476259  0.275660  0.417963  1
  Al  Al51  1  0.636574  0.595569  0.436426  1
  Al  Al52  1  0.060265  0.936286  0.426669  1
  Al  Al53  1  0.739263  0.296503  0.389653  1
  Al  Al54  1  0.900700  0.616605  0.408270  1
  Al  Al55  1  0.286670  0.735487  0.472962  1
  Al  Al56  1  0.446568  0.055193  0.491505  1
  Al  Al57  1  0.126708  0.415771  0.454530  1
  Al  Al58  1  0.049447  0.755441  0.445902  1
  Al  Al59  1  0.209338  0.075016  0.464448  1
  Al  Al60  1  0.369269  0.394770  0.483132  1
  Al  Al61  1  0.785435  0.734301  0.474190  1
  Al  Al62  1  0.945370  0.053935  0.492772  1
  Al  Al63  1  0.625507  0.414589  0.455714  1
  Al  Al64  1  0.038928  0.894063  0.483665  1
  Al  Al65  1  0.718950  0.254603  0.446618  1
  Al  Al66  1  0.879020  0.574351  0.465178  1
  Al  Al67  1  0.796636  0.915253  0.454984  1
  Al  Al68  1  0.956219  0.234722  0.473687  1
  Al  Al69  1  0.116263  0.554476  0.492269  1
  Al  Al70  1  0.540211  0.895373  0.482331  1
  Al  Al71  1  0.220426  0.256013  0.445452  1
  Al  Al72  1  0.380298  0.575699  0.463813  1
  Al  Al73  1  0.766309  0.694507  0.528646  1
  Al  Al74  1  0.926379  0.014254  0.547206  1
  Al  Al75  1  0.606401  0.374795  0.510159  1
  Al  Al76  1  0.529065  0.714382  0.501555  1
  Al  Al77  1  0.689109  0.034136  0.520137  1
  Al  Al78  1  0.848692  0.353605  0.538840  1
  Al  Al79  1  0.265030  0.693158  0.530011  1
  Al  Al80  1  0.424903  0.012845  0.548372  1
  Al  Al81  1  0.105118  0.373484  0.511493  1
  Al  Al82  1  0.518621  0.853087  0.539294  1
  Al  Al83  1  0.198761  0.213665  0.502319  1
  Al  Al84  1  0.358658  0.533371  0.520862  1
  Al  Al85  1  0.276059  0.874088  0.510692  1
  Al  Al86  1  0.435990  0.193842  0.529376  1
  Al  Al87  1  0.595882  0.513416  0.547922  1
  Al  Al88  1  0.019821  0.854268  0.538110  1
  Al  Al89  1  0.699958  0.214923  0.501052  1
  Al  Al90  1  0.859894  0.534556  0.519634  1
  Al  Al91  1  0.245767  0.652585  0.584424  1
  Al  Al92  1  0.406786  0.973186  0.602616  1
  Al  Al93  1  0.086121  0.333725  0.565906  1
  Al  Al94  1  0.008755  0.673289  0.557398  1
  Al  Al95  1  0.169069  0.993198  0.575861  1
  Al  Al96  1  0.329573  0.312681  0.594563  1
  Al  Al97  1  0.744628  0.652253  0.585554  1
  Al  Al98  1  0.906066  0.972355  0.604171  1
  Al  Al99  1  0.585064  0.332572  0.567155  1
  Al  Al100  1  0.997567  0.811914  0.595229  1
  Al  Al101  1  0.677970  0.172427  0.558193  1
  Al  Al102  1  0.838111  0.492274  0.576814  1
  Al  Al103  1  0.755805  0.833398  0.566385  1
  Al  Al104  1  0.914881  0.152675  0.585133  1
  Al  Al105  1  0.074953  0.472408  0.603767  1
  Al  Al106  1  0.498995  0.812855  0.593669  1
  Al  Al107  1  0.179527  0.173996  0.556771  1
  Al  Al108  1  0.339339  0.493224  0.575317  1
  Al  Al109  1  0.728012  0.611800  0.639913  1
  Al  Al110  1  0.890863  0.933899  0.658586  1
  Al  Al111  1  0.567410  0.292798  0.621615  1
  Al  Al112  1  0.488731  0.632295  0.612937  1
  Al  Al113  1  0.650064  0.951527  0.630996  1
  Al  Al114  1  0.810168  0.272180  0.649871  1
  Al  Al115  1  0.222247  0.610281  0.641906  1
  Al  Al116  1  0.380208  0.930682  0.658309  1
  Al  Al117  1  0.065028  0.291648  0.622617  1
  Al  Al118  1  0.474629  0.770626  0.650841  1
  Al  Al119  1  0.157360  0.132312  0.613898  1
  Al  Al120  1  0.315893  0.450391  0.632476  1
  Al  Al121  1  0.234516  0.791043  0.621507  1
  Al  Al122  1  0.395397  0.113004  0.640178  1
  Al  Al123  1  0.556605  0.432072  0.658549  1
  Al  Al124  1  0.984088  0.774790  0.650162  1
  Al  Al125  1  0.659066  0.132438  0.613010  1
  Al  Al126  1  0.819611  0.451788  0.631442  1
  Al  Al127  1  0.205636  0.576323  0.696913  1
  Al  Al128  1  0.389884  0.894589  0.711308  1
  Al  Al129  1  0.052840  0.253206  0.676066  1
  Al  Al130  1  0.964417  0.591556  0.668717  1
  Al  Al131  1  0.126585  0.914398  0.689091  1
  Al  Al132  1  0.283489  0.231594  0.705379  1
  Al  Al133  1  0.683428  0.573074  0.698371  1
  Al  Al134  1  0.840470  0.878844  0.715333  1
  Al  Al135  1  0.545211  0.249104  0.678363  1
  Al  Al136  1  0.970958  0.727015  0.707187  1
  Al  Al137  1  0.636170  0.085420  0.670497  1
  Al  Al138  1  0.802354  0.413900  0.689137  1
  Al  Al139  1  0.719732  0.750619  0.675578  1
  Al  Al140  1  0.880748  0.071179  0.697155  1
  Al  Al141  1  0.039967  0.382924  0.714145  1
  Al  Al142  1  0.471242  0.728662  0.705486  1
  Al  Al143  1  0.138780  0.092912  0.667902  1
  Al  Al144  1  0.304009  0.419261  0.687170  1
  Fe  Fe145  1  0.851612  0.037318  0.292143  1
  Fe  Fe146  1  0.012603  0.360319  0.310181  1
  Fe  Fe147  1  0.178045  0.675656  0.327168  1
  Fe  Fe148  1  0.112370  0.880677  0.282980  1
  Fe  Fe149  1  0.272168  0.197970  0.300624  1
  Fe  Fe150  1  0.426743  0.514952  0.317207  1
  Fe  Fe151  1  0.334143  0.995505  0.343962  1
  Fe  Fe152  1  0.496649  0.316131  0.362612  1
  Fe  Fe153  1  0.657032  0.636527  0.380757  1
  Fe  Fe154  1  0.589471  0.836469  0.334469  1
  Fe  Fe155  1  0.750426  0.156954  0.353021  1
  Fe  Fe156  1  0.908977  0.476467  0.371953  1
  Fe  Fe157  1  0.816828  0.956347  0.399419  1
  Fe  Fe158  1  0.976456  0.275765  0.418109  1
  Fe  Fe159  1  0.136667  0.595624  0.436649  1
  Fe  Fe160  1  0.069754  0.796395  0.390206  1
  Fe  Fe161  1  0.229516  0.115919  0.408753  1
  Fe  Fe162  1  0.389761  0.435885  0.427421  1
  Fe  Fe163  1  0.296465  0.915226  0.455090  1
  Fe  Fe164  1  0.456384  0.234801  0.473742  1
  Fe  Fe165  1  0.616285  0.554539  0.492274  1
  Fe  Fe166  1  0.549695  0.755551  0.445772  1
  Fe  Fe167  1  0.709473  0.075053  0.464352  1
  Fe  Fe168  1  0.869125  0.394646  0.483052  1
  Fe  Fe169  1  0.776203  0.874211  0.510772  1
  Fe  Fe170  1  0.935856  0.193805  0.529472  1
  Fe  Fe171  1  0.095633  0.513307  0.548052  1
  Fe  Fe172  1  0.029044  0.714319  0.501550  1
  Fe  Fe173  1  0.188944  0.034057  0.520082  1
  Fe  Fe174  1  0.348863  0.353631  0.538734  1
  Fe  Fe175  1  0.255567  0.832973  0.566403  1
  Fe  Fe176  1  0.415812  0.152939  0.585071  1
  Fe  Fe177  1  0.575575  0.472463  0.603618  1
  Fe  Fe178  1  0.508661  0.673234  0.557175  1
  Fe  Fe179  1  0.668872  0.993093  0.575715  1
  Fe  Fe180  1  0.828501  0.312510  0.594405  1
  Fe  Fe181  1  0.736352  0.792391  0.621870  1
  Fe  Fe182  1  0.894903  0.111904  0.640803  1
  Fe  Fe183  1  0.055858  0.432389  0.659355  1
  Fe  Fe184  1  0.988297  0.632331  0.613067  1
  Fe  Fe185  1  0.148679  0.952727  0.631212  1
  Fe  Fe186  1  0.311186  0.273353  0.649862  1
  Fe  Fe187  1  0.218585  0.753906  0.676617  1
  Fe  Fe188  1  0.373160  0.070888  0.693200  1
  Fe  Fe189  1  0.532959  0.388181  0.710844  1
  Fe  Fe190  1  0.467283  0.593202  0.666656  1
  Fe  Fe191  1  0.632725  0.908539  0.683643  1
  Fe  Fe192  1  0.793716  0.231540  0.701681  1
