# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31877826
_cell_length_b   13.93453466
_cell_length_c   47.97451546
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.00207499
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al90 Fe30'
_cell_volume   3490.26555304
_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  0.566574  0.641843  0.354756  1
  Al  Al2  1  0.272561  0.049713  0.294207  1
  Al  Al3  1  0.419977  0.346341  0.325179  1
  Al  Al4  1  0.079475  0.641843  0.354756  1
  Al  Al5  1  0.781370  0.049712  0.294207  1
  Al  Al6  1  0.930574  0.346341  0.325179  1
  Al  Al7  1  0.349769  0.695333  0.309787  1
  Al  Al8  1  0.497260  0.990310  0.339834  1
  Al  Al9  1  0.198756  0.393303  0.279246  1
  Al  Al10  1  0.685028  0.861572  0.309086  1
  Al  Al11  1  0.831412  0.158316  0.339907  1
  Al  Al12  1  0.533432  0.564069  0.281252  1
  Al  Al13  1  0.180746  0.861573  0.309086  1
  Al  Al14  1  0.331110  0.158316  0.339907  1
  Al  Al15  1  0.034843  0.564069  0.281252  1
  Al  Al16  1  0.906887  0.809570  0.353943  1
  Al  Al17  1  0.613292  0.222374  0.291930  1
  Al  Al18  1  0.758607  0.513008  0.325601  1
  Al  Al19  1  0.011824  0.528202  0.445967  1
  Al  Al20  1  0.716116  0.937074  0.384821  1
  Al  Al21  1  0.863664  0.232059  0.415660  1
  Al  Al22  1  0.520585  0.528202  0.445967  1
  Al  Al23  1  0.225165  0.937074  0.384821  1
  Al  Al24  1  0.372602  0.232059  0.415660  1
  Al  Al25  1  0.794082  0.583959  0.401212  1
  Al  Al26  1  0.941631  0.879056  0.431501  1
  Al  Al27  1  0.645683  0.287157  0.370913  1
  Al  Al28  1  0.131776  0.751224  0.400572  1
  Al  Al29  1  0.279286  0.046118  0.431006  1
  Al  Al30  1  0.983942  0.454602  0.371135  1
  Al  Al31  1  0.623653  0.751224  0.400573  1
  Al  Al32  1  0.771037  0.046118  0.431006  1
  Al  Al33  1  0.474865  0.454602  0.371136  1
  Al  Al34  1  0.350015  0.695824  0.445352  1
  Al  Al35  1  0.054220  0.104235  0.384525  1
  Al  Al36  1  0.201688  0.399170  0.415532  1
  Al  Al37  1  0.455378  0.415212  0.536973  1
  Al  Al38  1  0.159852  0.823830  0.476321  1
  Al  Al39  1  0.307467  0.119075  0.506814  1
  Al  Al40  1  0.964040  0.415212  0.536973  1
  Al  Al41  1  0.668184  0.823829  0.476321  1
  Al  Al42  1  0.815815  0.119075  0.506814  1
  Al  Al43  1  0.237295  0.470384  0.492328  1
  Al  Al44  1  0.384991  0.765776  0.522854  1
  Al  Al45  1  0.089200  0.174193  0.462065  1
  Al  Al46  1  0.575181  0.637809  0.491834  1
  Al  Al47  1  0.722796  0.933054  0.522327  1
  Al  Al48  1  0.427270  0.341671  0.461675  1
  Al  Al49  1  0.066833  0.637809  0.491834  1
  Al  Al50  1  0.214463  0.933054  0.522327  1
  Al  Al51  1  0.918607  0.341672  0.461675  1
  Al  Al52  1  0.793448  0.582691  0.536583  1
  Al  Al53  1  0.497656  0.991107  0.475794  1
  Al  Al54  1  0.645353  0.286500  0.506320  1
  Al  Al55  1  0.898705  0.302282  0.627512  1
  Al  Al56  1  0.603362  0.710766  0.567642  1
  Al  Al57  1  0.750871  0.005660  0.598075  1
  Al  Al58  1  0.407782  0.302282  0.627512  1
  Al  Al59  1  0.111610  0.710766  0.567642  1
  Al  Al60  1  0.258995  0.005659  0.598075  1
  Al  Al61  1  0.680960  0.357714  0.583116  1
  Al  Al62  1  0.828427  0.652648  0.614123  1
  Al  Al63  1  0.532633  0.061059  0.553296  1
  Al  Al64  1  0.018983  0.524825  0.582988  1
  Al  Al65  1  0.166531  0.819810  0.613827  1
  Al  Al66  1  0.870824  0.228681  0.552681  1
  Al  Al67  1  0.510045  0.524825  0.582988  1
  Al  Al68  1  0.657483  0.819810  0.613827  1
  Al  Al69  1  0.362063  0.228681  0.552681  1
  Al  Al70  1  0.236965  0.469727  0.627734  1
  Al  Al71  1  0.941016  0.877828  0.567147  1
  Al  Al72  1  0.088565  0.172925  0.597435  1
  Al  Al73  1  0.349215  0.192814  0.717396  1
  Al  Al74  1  0.051235  0.598567  0.658741  1
  Al  Al75  1  0.197619  0.895311  0.689562  1
  Al  Al76  1  0.847804  0.192814  0.717396  1
  Al  Al77  1  0.551537  0.598567  0.658741  1
  Al  Al78  1  0.701901  0.895311  0.689562  1
  Al  Al79  1  0.124040  0.243875  0.673047  1
  Al  Al80  1  0.269355  0.534509  0.706718  1
  Al  Al81  1  0.975760  0.947313  0.644705  1
  Al  Al82  1  0.462670  0.410542  0.673469  1
  Al  Al83  1  0.610086  0.707171  0.704441  1
  Al  Al84  1  0.316074  0.115040  0.643892  1
  Al  Al85  1  0.952074  0.410542  0.673469  1
  Al  Al86  1  0.101278  0.707171  0.704441  1
  Al  Al87  1  0.803172  0.115040  0.643892  1
  Al  Al88  1  0.683891  0.363581  0.719402  1
  Al  Al89  1  0.385388  0.766574  0.658814  1
  Al  Al90  1  0.532879  0.061551  0.688861  1
  Fe  Fe91  1  0.405841  0.807478  0.354936  1
  Fe  Fe92  1  0.109702  0.215194  0.297400  1
  Fe  Fe93  1  0.257103  0.510000  0.325827  1
  Fe  Fe94  1  0.849149  0.694094  0.311308  1
  Fe  Fe95  1  0.998392  0.992576  0.339782  1
  Fe  Fe96  1  0.704203  0.404198  0.282911  1
  Fe  Fe97  1  0.849476  0.694747  0.446059  1
  Fe  Fe98  1  0.553419  0.102631  0.385259  1
  Fe  Fe99  1  0.701354  0.398502  0.416030  1
  Fe  Fe100  1  0.294435  0.584665  0.400733  1
  Fe  Fe101  1  0.442160  0.880115  0.430806  1
  Fe  Fe102  1  0.145984  0.287761  0.370432  1
  Fe  Fe103  1  0.292917  0.581628  0.537249  1
  Fe  Fe104  1  0.997082  0.989959  0.476500  1
  Fe  Fe105  1  0.144865  0.285525  0.506932  1
  Fe  Fe106  1  0.737782  0.471359  0.491716  1
  Fe  Fe107  1  0.885565  0.766925  0.522148  1
  Fe  Fe108  1  0.589731  0.175256  0.461399  1
  Fe  Fe109  1  0.736664  0.469123  0.628216  1
  Fe  Fe110  1  0.440487  0.876769  0.567841  1
  Fe  Fe111  1  0.588212  0.172219  0.597915  1
  Fe  Fe112  1  0.181293  0.358382  0.582618  1
  Fe  Fe113  1  0.329229  0.654253  0.613389  1
  Fe  Fe114  1  0.033171  0.062137  0.552589  1
  Fe  Fe115  1  0.178444  0.352686  0.715737  1
  Fe  Fe116  1  0.884255  0.764307  0.658866  1
  Fe  Fe117  1  0.033498  0.062790  0.687340  1
  Fe  Fe118  1  0.625544  0.246884  0.672821  1
  Fe  Fe119  1  0.772946  0.541690  0.701248  1
  Fe  Fe120  1  0.476806  0.949406  0.643712  1
