# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33745806
_cell_length_b   15.78513395
_cell_length_c   48.96492139
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al108 Fe36'
_cell_volume   4125.41657336
_cell_formula_units_Z   36
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  0.493919  0.107355  0.292623  1
  Al  Al2  1  0.492779  0.327045  0.345393  1
  Al  Al3  1  0.995409  0.715529  0.319888  1
  Al  Al4  1  0.006773  0.107355  0.292623  1
  Al  Al5  1  0.007913  0.327045  0.345393  1
  Al  Al6  1  0.505282  0.715529  0.319888  1
  Al  Al7  1  0.750346  0.018288  0.331474  1
  Al  Al8  1  0.250346  0.405194  0.305149  1
  Al  Al9  1  0.750346  0.792136  0.280022  1
  Al  Al10  1  0.499097  0.303473  0.271467  1
  Al  Al11  1  0.501406  0.543144  0.318578  1
  Al  Al12  1  1.000151  0.934654  0.293510  1
  Al  Al13  1  0.001595  0.303473  0.271467  1
  Al  Al14  1  0.999285  0.543144  0.318578  1
  Al  Al15  1  0.500541  0.934654  0.293510  1
  Al  Al16  1  0.750346  0.238386  0.310724  1
  Al  Al17  1  0.250346  0.638269  0.280280  1
  Al  Al18  1  0.250346  0.855477  0.332266  1
  Al  Al19  1  0.994148  0.936416  0.370166  1
  Al  Al20  1  0.995045  0.156501  0.422184  1
  Al  Al21  1  0.495406  0.546414  0.396145  1
  Al  Al22  1  0.506543  0.936416  0.370166  1
  Al  Al23  1  0.505646  0.156501  0.422184  1
  Al  Al24  1  0.005285  0.546414  0.396145  1
  Al  Al25  1  0.250346  0.849788  0.409382  1
  Al  Al26  1  0.750346  0.239360  0.383978  1
  Al  Al27  1  0.250346  0.626677  0.357334  1
  Al  Al28  1  0.005542  0.152567  0.346935  1
  Al  Al29  1  0.004736  0.378554  0.396875  1
  Al  Al30  1  0.504575  0.766917  0.371004  1
  Al  Al31  1  0.495149  0.152567  0.346935  1
  Al  Al32  1  0.495955  0.378554  0.396875  1
  Al  Al33  1  0.996117  0.766917  0.371004  1
  Al  Al34  1  0.250346  0.072328  0.384493  1
  Al  Al35  1  0.750346  0.465429  0.357357  1
  Al  Al36  1  0.750346  0.684928  0.408900  1
  Al  Al37  1  0.495477  0.767108  0.447536  1
  Al  Al38  1  0.495494  0.987889  0.499225  1
  Al  Al39  1  0.995752  0.377349  0.473511  1
  Al  Al40  1  0.005214  0.767108  0.447536  1
  Al  Al41  1  0.005197  0.987889  0.499225  1
  Al  Al42  1  0.504939  0.377349  0.473511  1
  Al  Al43  1  0.750346  0.680802  0.486794  1
  Al  Al44  1  0.250346  0.070283  0.461232  1
  Al  Al45  1  0.750346  0.460211  0.435530  1
  Al  Al46  1  0.505585  0.987482  0.422837  1
  Al  Al47  1  0.504943  0.209293  0.474040  1
  Al  Al48  1  0.005060  0.599139  0.448085  1
  Al  Al49  1  0.995107  0.987482  0.422837  1
  Al  Al50  1  0.995748  0.209293  0.474040  1
  Al  Al51  1  0.495631  0.599139  0.448085  1
  Al  Al52  1  0.750346  0.905463  0.460704  1
  Al  Al53  1  0.250346  0.295671  0.434835  1
  Al  Al54  1  0.250346  0.516509  0.486096  1
  Al  Al55  1  0.995748  0.598211  0.524824  1
  Al  Al56  1  0.995107  0.820022  0.576026  1
  Al  Al57  1  0.495631  0.208365  0.550779  1
  Al  Al58  1  0.504943  0.598211  0.524824  1
  Al  Al59  1  0.505585  0.820022  0.576026  1
  Al  Al60  1  0.005060  0.208365  0.550779  1
  Al  Al61  1  0.250346  0.511833  0.564029  1
  Al  Al62  1  0.750346  0.902041  0.538159  1
  Al  Al63  1  0.250346  0.290995  0.512768  1
  Al  Al64  1  0.005197  0.819615  0.499639  1
  Al  Al65  1  0.005214  0.040396  0.551328  1
  Al  Al66  1  0.504939  0.430155  0.525353  1
  Al  Al67  1  0.495494  0.819615  0.499639  1
  Al  Al68  1  0.495477  0.040396  0.551328  1
  Al  Al69  1  0.995752  0.430155  0.525353  1
  Al  Al70  1  0.250346  0.737221  0.537631  1
  Al  Al71  1  0.750346  0.126702  0.512070  1
  Al  Al72  1  0.750346  0.347293  0.563334  1
  Al  Al73  1  0.495955  0.428950  0.601989  1
  Al  Al74  1  0.495149  0.654937  0.651928  1
  Al  Al75  1  0.996117  0.040588  0.627859  1
  Al  Al76  1  0.004736  0.428950  0.601989  1
  Al  Al77  1  0.005542  0.654937  0.651928  1
  Al  Al78  1  0.504575  0.040588  0.627859  1
  Al  Al79  1  0.750346  0.342075  0.641507  1
  Al  Al80  1  0.250346  0.735176  0.614371  1
  Al  Al81  1  0.750346  0.122576  0.589964  1
  Al  Al82  1  0.505646  0.651003  0.576679  1
  Al  Al83  1  0.506543  0.871088  0.628698  1
  Al  Al84  1  0.005285  0.261090  0.602719  1
  Al  Al85  1  0.995045  0.651003  0.576679  1
  Al  Al86  1  0.994148  0.871088  0.628698  1
  Al  Al87  1  0.495406  0.261090  0.602719  1
  Al  Al88  1  0.750346  0.568144  0.614886  1
  Al  Al89  1  0.250346  0.957716  0.589482  1
  Al  Al90  1  0.250346  0.180827  0.641530  1
  Al  Al91  1  0.999285  0.264361  0.680285  1
  Al  Al92  1  0.001595  0.504031  0.727397  1
  Al  Al93  1  0.500541  0.872850  0.705354  1
  Al  Al94  1  0.501406  0.264361  0.680285  1
  Al  Al95  1  0.499097  0.504031  0.727397  1
  Al  Al96  1  1.000151  0.872850  0.705354  1
  Al  Al97  1  0.250346  0.169235  0.718583  1
  Al  Al98  1  0.750346  0.569118  0.688139  1
  Al  Al99  1  0.250346  0.952027  0.666597  1
  Al  Al100  1  0.007913  0.480459  0.653471  1
  Al  Al101  1  0.006773  0.700149  0.706241  1
  Al  Al102  1  0.505282  0.091975  0.678976  1
  Al  Al103  1  0.492779  0.480459  0.653471  1
  Al  Al104  1  0.493919  0.700149  0.706241  1
  Al  Al105  1  0.995409  0.091975  0.678976  1
  Al  Al106  1  0.250346  0.402310  0.693715  1
  Al  Al107  1  0.750346  0.789216  0.667390  1
  Al  Al108  1  0.750346  0.015368  0.718841  1
  Fe  Fe109  1  0.250346  0.237974  0.310974  1
  Fe  Fe110  1  0.750346  0.631258  0.284465  1
  Fe  Fe111  1  0.750346  0.852349  0.332197  1
  Fe  Fe112  1  0.250346  0.018624  0.331935  1
  Fe  Fe113  1  0.750346  0.401910  0.307494  1
  Fe  Fe114  1  0.250346  0.798334  0.284196  1
  Fe  Fe115  1  0.750346  0.072120  0.384322  1
  Fe  Fe116  1  0.250346  0.463111  0.357817  1
  Fe  Fe117  1  0.250346  0.683811  0.409113  1
  Fe  Fe118  1  0.750346  0.850453  0.409188  1
  Fe  Fe119  1  0.250346  0.239841  0.384082  1
  Fe  Fe120  1  0.750346  0.628712  0.357445  1
  Fe  Fe121  1  0.250346  0.904500  0.460902  1
  Fe  Fe122  1  0.750346  0.294515  0.435175  1
  Fe  Fe123  1  0.750346  0.515303  0.486516  1
  Fe  Fe124  1  0.250346  0.681951  0.486449  1
  Fe  Fe125  1  0.750346  0.071362  0.461004  1
  Fe  Fe126  1  0.250346  0.461280  0.435091  1
  Fe  Fe127  1  0.750346  0.736142  0.537860  1
  Fe  Fe128  1  0.250346  0.125553  0.512415  1
  Fe  Fe129  1  0.250346  0.346224  0.563772  1
  Fe  Fe130  1  0.750346  0.512989  0.563689  1
  Fe  Fe131  1  0.250346  0.903005  0.537962  1
  Fe  Fe132  1  0.750346  0.292201  0.512348  1
  Fe  Fe133  1  0.250346  0.567663  0.614782  1
  Fe  Fe134  1  0.750346  0.957051  0.589676  1
  Fe  Fe135  1  0.750346  0.178792  0.641419  1
  Fe  Fe136  1  0.250346  0.344393  0.641047  1
  Fe  Fe137  1  0.750346  0.735384  0.614542  1
  Fe  Fe138  1  0.250346  0.123693  0.589750  1
  Fe  Fe139  1  0.750346  0.405594  0.691370  1
  Fe  Fe140  1  0.250346  0.788880  0.666929  1
  Fe  Fe141  1  0.250346  0.009170  0.714668  1
  Fe  Fe142  1  0.750346  0.176246  0.714399  1
  Fe  Fe143  1  0.250346  0.569530  0.687890  1
  Fe  Fe144  1  0.750346  0.955155  0.666667  1
