# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32879921
_cell_length_b   14.71874415
_cell_length_c   49.39305579
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.41385238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al90 Fe30'
_cell_volume   3810.24276213
_cell_formula_units_Z   30
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  0.638154  0.777222  0.362920  1
  Al  Al2  1  0.938978  0.385434  0.307747  1
  Al  Al3  1  0.288425  0.079791  0.334609  1
  Al  Al4  1  0.141383  0.777226  0.362920  1
  Al  Al5  1  0.448880  0.385431  0.307747  1
  Al  Al6  1  0.794059  0.079773  0.334612  1
  Al  Al7  1  0.464347  0.926450  0.350128  1
  Al  Al8  1  0.771252  0.540239  0.294420  1
  Al  Al9  1  0.117318  0.232162  0.321206  1
  Al  Al10  1  0.715566  0.929217  0.304201  1
  Al  Al11  1  0.069270  0.628323  0.331496  1
  Al  Al12  1  0.417276  0.325403  0.358834  1
  Al  Al13  1  0.215508  0.929222  0.304206  1
  Al  Al14  1  0.561226  0.628318  0.331498  1
  Al  Al15  1  0.910410  0.325402  0.358835  1
  Al  Al16  1  0.889211  0.776309  0.315264  1
  Al  Al17  1  0.240401  0.478543  0.345440  1
  Al  Al18  1  0.588783  0.175227  0.372457  1
  Al  Al19  1  0.678872  0.864241  0.446719  1
  Al  Al20  1  0.982666  0.472597  0.391244  1
  Al  Al21  1  0.330631  0.168226  0.418711  1
  Al  Al22  1  0.187775  0.864248  0.446717  1
  Al  Al23  1  0.492331  0.472602  0.391242  1
  Al  Al24  1  0.840070  0.168230  0.418709  1
  Al  Al25  1  0.507905  0.013464  0.432683  1
  Al  Al26  1  0.812110  0.621907  0.377303  1
  Al  Al27  1  0.159972  0.317551  0.405077  1
  Al  Al28  1  0.767103  0.021743  0.386153  1
  Al  Al29  1  0.114062  0.717429  0.414262  1
  Al  Al30  1  0.461918  0.412814  0.442236  1
  Al  Al31  1  0.256755  0.021744  0.386152  1
  Al  Al32  1  0.605532  0.717424  0.414263  1
  Al  Al33  1  0.953103  0.412807  0.442238  1
  Al  Al34  1  0.937275  0.872353  0.400243  1
  Al  Al35  1  0.285142  0.568042  0.428212  1
  Al  Al36  1  0.632785  0.263303  0.455874  1
  Al  Al37  1  0.722667  0.951641  0.530339  1
  Al  Al38  1  0.026636  0.559884  0.474587  1
  Al  Al39  1  0.374571  0.255517  0.502360  1
  Al  Al40  1  0.231421  0.951646  0.530337  1
  Al  Al41  1  0.535668  0.559891  0.474585  1
  Al  Al42  1  0.883395  0.255523  0.502358  1
  Al  Al43  1  0.551578  0.100773  0.516454  1
  Al  Al44  1  0.855859  0.709368  0.460787  1
  Al  Al45  1  0.203652  0.404924  0.488665  1
  Al  Al46  1  0.809720  0.108503  0.469932  1
  Al  Al47  1  0.157816  0.804627  0.497911  1
  Al  Al48  1  0.505750  0.500260  0.525684  1
  Al  Al49  1  0.300966  0.108497  0.469935  1
  Al  Al50  1  0.648991  0.804620  0.497914  1
  Al  Al51  1  0.996718  0.500252  0.525686  1
  Al  Al52  1  0.980808  0.959371  0.483817  1
  Al  Al53  1  0.328734  0.655220  0.511606  1
  Al  Al54  1  0.676527  0.350776  0.539484  1
  Al  Al55  1  0.765283  0.038401  0.614119  1
  Al  Al56  1  0.070469  0.647329  0.558035  1
  Al  Al57  1  0.418324  0.342714  0.586010  1
  Al  Al58  1  0.275631  0.038400  0.614119  1
  Al  Al59  1  0.579284  0.647337  0.558033  1
  Al  Al60  1  0.926855  0.342719  0.586008  1
  Al  Al61  1  0.595111  0.187791  0.600028  1
  Al  Al62  1  0.899601  0.796841  0.544397  1
  Al  Al63  1  0.247244  0.492102  0.572059  1
  Al  Al64  1  0.853514  0.195903  0.553552  1
  Al  Al65  1  0.201755  0.891918  0.581561  1
  Al  Al66  1  0.549720  0.587547  0.609027  1
  Al  Al67  1  0.344612  0.195896  0.553554  1
  Al  Al68  1  0.692317  0.891913  0.581562  1
  Al  Al69  1  0.040055  0.587541  0.609029  1
  Al  Al70  1  0.024481  0.046680  0.567588  1
  Al  Al71  1  0.372415  0.742593  0.595194  1
  Al  Al72  1  0.720276  0.438237  0.622968  1
  Al  Al73  1  0.816820  0.130927  0.696071  1
  Al  Al74  1  0.115111  0.734740  0.641437  1
  Al  Al75  1  0.463117  0.431820  0.668775  1
  Al  Al76  1  0.316879  0.130922  0.696065  1
  Al  Al77  1  0.621977  0.734742  0.641436  1
  Al  Al78  1  0.971161  0.431826  0.668773  1
  Al  Al79  1  0.643176  0.283835  0.685007  1
  Al  Al80  1  0.943603  0.884916  0.627814  1
  Al  Al81  1  0.291985  0.581601  0.654831  1
  Al  Al82  1  0.894233  0.282921  0.637351  1
  Al  Al83  1  0.243961  0.980352  0.665662  1
  Al  Al84  1  0.593409  0.674709  0.692525  1
  Al  Al85  1  0.391003  0.282917  0.637351  1
  Al  Al86  1  0.738328  0.980371  0.665659  1
  Al  Al87  1  0.083507  0.674713  0.692524  1
  Al  Al88  1  0.068039  0.133694  0.650143  1
  Al  Al89  1  0.415069  0.827982  0.679065  1
  Al  Al90  1  0.761134  0.519904  0.705851  1
  Fe  Fe91  1  0.391304  0.780466  0.318917  1
  Fe  Fe92  1  0.740008  0.477721  0.345165  1
  Fe  Fe93  1  0.088171  0.173973  0.372161  1
  Fe  Fe94  1  0.964235  0.926264  0.349512  1
  Fe  Fe95  1  0.267669  0.533066  0.297044  1
  Fe  Fe96  1  0.617907  0.233329  0.323427  1
  Fe  Fe97  1  0.436134  0.870031  0.400320  1
  Fe  Fe98  1  0.784228  0.566172  0.428264  1
  Fe  Fe99  1  0.131944  0.261572  0.456002  1
  Fe  Fe100  1  0.008798  0.015285  0.432701  1
  Fe  Fe101  1  0.313021  0.623766  0.377388  1
  Fe  Fe102  1  0.660794  0.319235  0.404991  1
  Fe  Fe103  1  0.479943  0.957593  0.483873  1
  Fe  Fe104  1  0.827871  0.653446  0.511735  1
  Fe  Fe105  1  0.175619  0.348917  0.539589  1
  Fe  Fe106  1  0.052444  0.102550  0.516398  1
  Fe  Fe107  1  0.356768  0.711227  0.460683  1
  Fe  Fe108  1  0.704516  0.406698  0.488536  1
  Fe  Fe109  1  0.523589  0.044858  0.567570  1
  Fe  Fe110  1  0.871592  0.740908  0.595280  1
  Fe  Fe111  1  0.219366  0.436377  0.622883  1
  Fe  Fe112  1  0.096253  0.190112  0.599951  1
  Fe  Fe113  1  0.400442  0.798571  0.544269  1
  Fe  Fe114  1  0.748159  0.493972  0.572007  1
  Fe  Fe115  1  0.568152  0.133880  0.650759  1
  Fe  Fe116  1  0.914479  0.826815  0.676844  1
  Fe  Fe117  1  0.264717  0.527078  0.703227  1
  Fe  Fe118  1  0.141082  0.279677  0.681354  1
  Fe  Fe119  1  0.444215  0.886171  0.628110  1
  Fe  Fe120  1  0.792378  0.582422  0.655106  1
