# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87558062
_cell_length_b   12.13599150
_cell_length_c   56.88897079
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.41901928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al48 Fe48'
_cell_volume   2646.88252324
_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  0.434592  0.294048  0.178109  1
  Al  Al2  1  0.557632  0.532873  0.182100  1
  Al  Al3  1  0.778975  0.971469  0.191938  1
  Al  Al4  1  0.915015  0.251504  0.206841  1
  Al  Al5  1  1.068302  0.555925  0.212685  1
  Al  Al6  1  0.242858  0.899946  0.219842  1
  Al  Al7  1  0.402211  0.224254  0.235933  1
  Al  Al8  1  0.574591  0.563413  0.242971  1
  Al  Al9  1  0.725872  0.867446  0.249007  1
  Al  Al10  1  0.894257  0.206954  0.262951  1
  Al  Al11  1  1.066515  0.544710  0.271996  1
  Al  Al12  1  0.216751  0.848212  0.278716  1
  Al  Al13  1  0.383230  0.183761  0.289396  1
  Al  Al14  1  0.550655  0.512250  0.300175  1
  Al  Al15  1  0.716485  0.844352  0.308739  1
  Al  Al16  1  0.870634  0.157955  0.317277  1
  Al  Al17  1  1.041448  0.492302  0.328158  1
  Al  Al18  1  0.211611  0.832230  0.337501  1
  Al  Al19  1  0.359890  1.135686  0.345812  1
  Al  Al20  1  0.529843  0.467430  0.354993  1
  Al  Al21  1  0.694503  0.796517  0.364612  1
  Al  Al22  1  0.855662  1.124412  0.377502  1
  Al  Al23  1  1.028299  0.462372  0.382029  1
  Al  Al24  1  0.188873  0.782874  0.392937  1
  Al  Al25  1  0.411005  0.231339  0.422384  1
  Al  Al26  1  0.586636  0.580965  0.435766  1
  Al  Al27  1  0.753508  0.913003  0.444966  1
  Al  Al28  1  0.916307  0.238843  0.452521  1
  Al  Al29  1  1.082335  0.570408  0.463727  1
  Al  Al30  1  0.244608  0.892886  0.472968  1
  Al  Al31  1  0.411394  0.226203  0.482220  1
  Al  Al32  1  0.564553  0.534004  0.490761  1
  Al  Al33  1  0.735977  0.873728  0.500761  1
  Al  Al34  1  0.900364  0.203384  0.510861  1
  Al  Al35  1  1.058073  0.518657  0.519282  1
  Al  Al36  1  0.230374  0.860850  0.529533  1
  Al  Al37  1  0.384067  0.170935  0.539382  1
  Al  Al38  1  0.556430  0.511686  0.548101  1
  Al  Al39  1  0.714997  0.830158  0.558031  1
  Al  Al40  1  0.872602  1.146721  0.567823  1
  Al  Al41  1  1.048124  0.492470  0.576693  1
  Al  Al42  1  0.198973  0.797832  0.586666  1
  Al  Al43  1  0.376613  0.152743  0.596731  1
  Al  Al44  1  0.533508  0.461538  0.605352  1
  Al  Al45  1  0.690058  0.777192  0.617222  1
  Al  Al46  1  0.861339  1.123167  0.625626  1
  Al  Al47  1  1.014525  0.420424  0.633866  1
  Al  Al48  1  0.277580  0.953398  0.620066  1
  Fe  Fe49  1  0.340668  1.100488  0.202627  1
  Fe  Fe50  1  0.491991  0.403351  0.215622  1
  Fe  Fe51  1  0.655373  0.728533  0.214030  1
  Fe  Fe52  1  0.824226  1.065029  0.230668  1
  Fe  Fe53  1  0.986066  0.390946  0.241814  1
  Fe  Fe54  1  1.149335  0.714572  0.243792  1
  Fe  Fe55  1  0.308881  1.033770  0.256099  1
  Fe  Fe56  1  0.478121  0.373549  0.267751  1
  Fe  Fe57  1  0.641744  0.696378  0.277513  1
  Fe  Fe58  1  0.800499  1.016368  0.282385  1
  Fe  Fe59  1  0.968354  0.351270  0.295174  1
  Fe  Fe60  1  1.134023  0.679226  0.306494  1
  Fe  Fe61  1  0.293027  1.000586  0.310528  1
  Fe  Fe62  1  0.454624  0.323441  0.322634  1
  Fe  Fe63  1  0.623162  0.656404  0.332344  1
  Fe  Fe64  1  0.785569  0.983171  0.343216  1
  Fe  Fe65  1  0.945591  0.304657  0.350228  1
  Fe  Fe66  1  1.118001  0.643181  0.359402  1
  Fe  Fe67  1  0.278917  0.967679  0.371544  1
  Fe  Fe68  1  0.433669  0.282240  0.376453  1
  Fe  Fe69  1  0.603729  0.616154  0.386030  1
  Fe  Fe70  1  0.762257  0.934267  0.395759  1
  Fe  Fe71  1  0.937312  0.288150  0.402147  1
  Fe  Fe72  1  1.097716  0.603888  0.411899  1
  Fe  Fe73  1  0.266807  0.942795  0.420294  1
  Fe  Fe74  1  0.513096  0.430882  0.406423  1
  Fe  Fe75  1  0.678565  0.761065  0.416913  1
  Fe  Fe76  1  0.844685  1.091829  0.422465  1
  Fe  Fe77  1  1.010695  0.425709  0.432364  1
  Fe  Fe78  1  0.174072  0.751442  0.441885  1
  Fe  Fe79  1  0.336989  1.076774  0.451869  1
  Fe  Fe80  1  0.493692  0.393686  0.456235  1
  Fe  Fe81  1  0.661227  0.726268  0.468884  1
  Fe  Fe82  1  0.828110  1.058690  0.477784  1
  Fe  Fe83  1  0.988572  0.381523  0.485047  1
  Fe  Fe84  1  1.154660  0.710284  0.496814  1
  Fe  Fe85  1  0.319230  1.040109  0.504467  1
  Fe  Fe86  1  0.477808  0.358820  0.517318  1
  Fe  Fe87  1  0.644061  0.688806  0.522908  1
  Fe  Fe88  1  0.807141  1.015559  0.533169  1
  Fe  Fe89  1  0.968682  0.339100  0.545157  1
  Fe  Fe90  1  1.135553  0.670966  0.550558  1
  Fe  Fe91  1  0.295888  0.991327  0.565293  1
  Fe  Fe92  1  0.462865  0.325987  0.570361  1
  Fe  Fe93  1  0.624922  0.647124  0.581776  1
  Fe  Fe94  1  0.784009  0.967543  0.592202  1
  Fe  Fe95  1  0.951084  0.302752  0.597387  1
  Fe  Fe96  1  1.110909  0.617798  0.611854  1
