# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28868363
_cell_length_b   19.11563356
_cell_length_c   50.22024794
_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   4117.10136538
_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  0.752641  0.659530  0.314931  1
  Al  Al2  1  0.752641  0.396297  0.286200  1
  Al  Al3  1  0.752641  0.927577  0.340214  1
  Al  Al4  1  0.752641  0.792923  0.327637  1
  Al  Al5  1  0.752641  0.527669  0.301347  1
  Al  Al6  1  0.752641  0.253760  0.277093  1
  Al  Al7  1  0.752641  0.891785  0.286337  1
  Al  Al8  1  0.752641  0.427674  0.337721  1
  Al  Al9  1  0.752641  0.153631  0.311395  1
  Al  Al10  1  0.252641  0.807751  0.296786  1
  Al  Al11  1  0.252641  0.525415  0.271253  1
  Al  Al12  1  0.252641  0.080811  0.324646  1
  Al  Al13  1  0.252641  0.670593  0.283496  1
  Al  Al14  1  0.252641  0.219064  0.334498  1
  Al  Al15  1  0.252641  0.947904  0.310223  1
  Al  Al16  1  0.252641  0.580423  0.323445  1
  Al  Al17  1  0.252641  0.317842  0.296828  1
  Al  Al18  1  0.252641  0.052841  0.274944  1
  Al  Al19  1  0.752641  0.466101  0.391004  1
  Al  Al20  1  0.752641  0.197123  0.364106  1
  Al  Al21  1  0.752641  0.735786  0.417143  1
  Al  Al22  1  0.752641  0.598841  0.403859  1
  Al  Al23  1  0.752641  0.329847  0.377714  1
  Al  Al24  1  0.752641  0.060131  0.353635  1
  Al  Al25  1  0.752641  0.696758  0.364716  1
  Al  Al26  1  0.752641  0.234437  0.415106  1
  Al  Al27  1  0.752641  0.965160  0.390726  1
  Al  Al28  1  0.252641  0.618056  0.373474  1
  Al  Al29  1  0.252641  0.349302  0.347817  1
  Al  Al30  1  0.252641  0.886547  0.399528  1
  Al  Al31  1  0.252641  0.485690  0.361109  1
  Al  Al32  1  0.252641  0.023983  0.412517  1
  Al  Al33  1  0.252641  0.754592  0.386739  1
  Al  Al34  1  0.252641  0.387364  0.400225  1
  Al  Al35  1  0.252641  0.120548  0.375319  1
  Al  Al36  1  0.252641  0.849534  0.348924  1
  Al  Al37  1  0.752641  0.274358  0.467976  1
  Al  Al38  1  0.752641  0.005447  0.442921  1
  Al  Al39  1  0.752641  0.543550  0.493990  1
  Al  Al40  1  0.752641  0.406785  0.480817  1
  Al  Al41  1  0.752641  0.138026  0.455480  1
  Al  Al42  1  0.752641  0.868256  0.429956  1
  Al  Al43  1  0.752641  0.503930  0.441432  1
  Al  Al44  1  0.752641  0.043150  0.493218  1
  Al  Al45  1  0.752641  0.773380  0.467501  1
  Al  Al46  1  0.252641  0.424814  0.450540  1
  Al  Al47  1  0.252641  0.156256  0.425535  1
  Al  Al48  1  0.252641  0.694204  0.476382  1
  Al  Al49  1  0.252641  0.292343  0.437842  1
  Al  Al50  1  0.252641  0.831346  0.489522  1
  Al  Al51  1  0.252641  0.561607  0.463686  1
  Al  Al52  1  0.252641  0.195732  0.477869  1
  Al  Al53  1  0.252641  0.926379  0.451910  1
  Al  Al54  1  0.252641  0.656643  0.426039  1
  Al  Al55  1  0.752641  0.082623  0.545736  1
  Al  Al56  1  0.752641  0.813232  0.519893  1
  Al  Al57  1  0.752641  0.351180  0.570741  1
  Al  Al58  1  0.752641  0.215093  0.558433  1
  Al  Al59  1  0.752641  0.945829  0.532589  1
  Al  Al60  1  0.752641  0.676090  0.506753  1
  Al  Al61  1  0.752641  0.311704  0.518406  1
  Al  Al62  1  0.752641  0.850793  0.570236  1
  Al  Al63  1  0.752641  0.581057  0.544365  1
  Al  Al64  1  0.252641  0.233078  0.528299  1
  Al  Al65  1  0.252641  0.963887  0.502285  1
  Al  Al66  1  0.252641  0.501989  0.553355  1
  Al  Al67  1  0.252641  0.100651  0.515458  1
  Al  Al68  1  0.252641  0.639180  0.566319  1
  Al  Al69  1  0.252641  0.369411  0.540795  1
  Al  Al70  1  0.252641  1.003506  0.554843  1
  Al  Al71  1  0.252641  0.734056  0.528774  1
  Al  Al72  1  0.252641  0.464286  0.503057  1
  Al  Al73  1  0.752641  0.889380  0.622801  1
  Al  Al74  1  0.752641  0.620889  0.596747  1
  Al  Al75  1  0.752641  0.158134  0.648458  1
  Al  Al76  1  0.752641  0.021746  0.635167  1
  Al  Al77  1  0.752641  0.752844  0.609536  1
  Al  Al78  1  0.752641  0.483454  0.583759  1
  Al  Al79  1  0.752641  0.120072  0.596051  1
  Al  Al80  1  0.752641  0.657902  0.647351  1
  Al  Al81  1  0.752641  0.386888  0.620956  1
  Al  Al82  1  0.252641  0.041335  0.605272  1
  Al  Al83  1  0.252641  0.771650  0.579132  1
  Al  Al84  1  0.252641  0.310313  0.632169  1
  Al  Al85  1  0.252641  0.908595  0.592416  1
  Al  Al86  1  0.252641  0.447305  0.642640  1
  Al  Al87  1  0.252641  0.177589  0.618561  1
  Al  Al88  1  0.252641  0.810678  0.631559  1
  Al  Al89  1  0.252641  0.542277  0.605549  1
  Al  Al90  1  0.252641  0.272999  0.581169  1
  Al  Al91  1  0.752641  0.699685  0.699490  1
  Al  Al92  1  0.752641  0.426625  0.671629  1
  Al  Al93  1  0.752641  0.982021  0.725022  1
  Al  Al94  1  0.752641  0.836843  0.712779  1
  Al  Al95  1  0.752641  0.559532  0.686052  1
  Al  Al96  1  0.752641  0.288372  0.661777  1
  Al  Al97  1  0.752641  0.927013  0.672830  1
  Al  Al98  1  0.752641  0.454595  0.721331  1
  Al  Al99  1  0.752641  0.189594  0.699447  1
  Al  Al100  1  0.252641  0.847906  0.681344  1
  Al  Al101  1  0.252641  0.579860  0.656061  1
  Al  Al102  1  0.252641  0.111139  0.710075  1
  Al  Al103  1  0.252641  0.714513  0.668638  1
  Al  Al104  1  0.252641  0.253676  0.719182  1
  Al  Al105  1  0.252641  0.979767  0.694928  1
  Al  Al106  1  0.252641  0.615651  0.709938  1
  Al  Al107  1  0.252641  0.353805  0.684880  1
  Al  Al108  1  0.252641  0.079762  0.658554  1
  Fe  Fe109  1  0.252641  0.715474  0.335657  1
  Fe  Fe110  1  0.252641  0.447338  0.311540  1
  Fe  Fe111  1  0.252641  0.182164  0.286944  1
  Fe  Fe112  1  0.752641  0.752176  0.279406  1
  Fe  Fe113  1  0.752641  0.293682  0.326573  1
  Fe  Fe114  1  0.752641  0.022348  0.303826  1
  Fe  Fe115  1  0.252641  0.522654  0.412352  1
  Fe  Fe116  1  0.252641  0.253889  0.386339  1
  Fe  Fe117  1  0.252641  0.984158  0.361720  1
  Fe  Fe118  1  0.752641  0.561458  0.352703  1
  Fe  Fe119  1  0.752641  0.100122  0.404117  1
  Fe  Fe120  1  0.752641  0.830640  0.378488  1
  Fe  Fe121  1  0.252641  0.330412  0.489414  1
  Fe  Fe122  1  0.252641  0.061568  0.464100  1
  Fe  Fe123  1  0.252641  0.791960  0.438302  1
  Fe  Fe124  1  0.752641  0.368670  0.429267  1
  Fe  Fe125  1  0.752641  0.907767  0.481116  1
  Fe  Fe126  1  0.752641  0.638067  0.455224  1
  Fe  Fe127  1  0.252641  0.138767  0.567008  1
  Fe  Fe128  1  0.252641  0.869369  0.541051  1
  Fe  Fe129  1  0.252641  0.599669  0.515159  1
  Fe  Fe130  1  0.752641  0.177025  0.506861  1
  Fe  Fe131  1  0.752641  0.715477  0.557974  1
  Fe  Fe132  1  0.752641  0.445868  0.532175  1
  Fe  Fe133  1  0.252641  0.945978  0.643572  1
  Fe  Fe134  1  0.252641  0.676796  0.617787  1
  Fe  Fe135  1  0.252641  0.407315  0.592159  1
  Fe  Fe136  1  0.752641  0.984782  0.583923  1
  Fe  Fe137  1  0.752641  0.523278  0.634556  1
  Fe  Fe138  1  0.752641  0.253547  0.609936  1
  Fe  Fe139  1  0.252641  0.755261  0.716869  1
  Fe  Fe140  1  0.252641  0.485088  0.692449  1
  Fe  Fe141  1  0.252641  0.213754  0.669702  1
  Fe  Fe142  1  0.752641  0.791963  0.660618  1
  Fe  Fe143  1  0.752641  0.325272  0.709331  1
  Fe  Fe144  1  0.752641  0.060099  0.684735  1
