# generated using pymatgen
data_AlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.39155678
_cell_length_b   8.44369165
_cell_length_c   48.72470149
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   95.07893025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2
_chemical_formula_sum   'Al54 Fe108'
_cell_volume   4258.47042324
_cell_formula_units_Z   54
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  0.254706  0.529638  0.316089  1
  Al  Al2  1  0.256388  0.255012  0.292732  1
  Al  Al3  1  0.279856  0.795887  0.340491  1
  Al  Al4  1  0.588040  0.196305  0.316089  1
  Al  Al5  1  0.589722  0.921678  0.292732  1
  Al  Al6  1  0.921373  0.862971  0.316089  1
  Al  Al7  1  0.613189  0.462553  0.340491  1
  Al  Al8  1  0.923055  0.588345  0.292732  1
  Al  Al9  1  0.946522  0.129220  0.340491  1
  Al  Al10  1  0.315631  0.323096  0.388497  1
  Al  Al11  1  0.298431  0.058533  0.365136  1
  Al  Al12  1  0.333753  0.586113  0.412350  1
  Al  Al13  1  0.648964  0.989762  0.388497  1
  Al  Al14  1  0.631765  0.725200  0.365136  1
  Al  Al15  1  0.982297  0.656429  0.388497  1
  Al  Al16  1  0.667087  0.252779  0.412350  1
  Al  Al17  1  0.965098  0.391866  0.365136  1
  Al  Al18  1  1.000420  0.919446  0.412350  1
  Al  Al19  1  0.370284  0.112729  0.459906  1
  Al  Al20  1  0.351926  0.849454  0.436081  1
  Al  Al21  1  0.388559  0.376063  0.483708  1
  Al  Al22  1  0.703618  0.779395  0.459906  1
  Al  Al23  1  0.685259  0.516121  0.436081  1
  Al  Al24  1  0.036951  0.446062  0.459906  1
  Al  Al25  1  0.721893  0.042730  0.483708  1
  Al  Al26  1  0.018593  0.182788  0.436081  1
  Al  Al27  1  0.055226  0.709396  0.483708  1
  Al  Al28  1  0.424937  0.902727  0.531287  1
  Al  Al29  1  0.406662  0.639393  0.507485  1
  Al  Al30  1  0.443296  0.166001  0.555113  1
  Al  Al31  1  0.758271  0.569394  0.531287  1
  Al  Al32  1  0.739996  0.306059  0.507485  1
  Al  Al33  1  0.091604  0.236060  0.531287  1
  Al  Al34  1  0.776629  0.832668  0.555113  1
  Al  Al35  1  0.073329  0.972726  0.507485  1
  Al  Al36  1  0.109962  0.499335  0.555113  1
  Al  Al37  1  0.479591  0.692360  0.602697  1
  Al  Al38  1  0.461468  0.429343  0.578843  1
  Al  Al39  1  0.496790  0.956923  0.626058  1
  Al  Al40  1  0.812924  0.359027  0.602697  1
  Al  Al41  1  0.794801  0.096010  0.578843  1
  Al  Al42  1  0.146258  0.025693  0.602697  1
  Al  Al43  1  0.830124  0.623589  0.626058  1
  Al  Al44  1  0.128135  0.762676  0.578843  1
  Al  Al45  1  0.163457  0.290256  0.626058  1
  Al  Al46  1  0.540515  0.485818  0.675104  1
  Al  Al47  1  0.515366  0.219569  0.650702  1
  Al  Al48  1  0.538833  0.760444  0.698462  1
  Al  Al49  1  0.873849  0.152484  0.675104  1
  Al  Al50  1  0.848699  0.886236  0.650702  1
  Al  Al51  1  0.207182  0.819151  0.675104  1
  Al  Al52  1  0.872167  0.427111  0.698462  1
  Al  Al53  1  0.182033  0.552902  0.650702  1
  Al  Al54  1  0.205500  0.093777  0.698462  1
  Fe  Fe55  1  0.362234  0.750411  0.286490  1
  Fe  Fe56  1  0.385076  0.279477  0.334974  1
  Fe  Fe57  1  0.371825  0.013945  0.308779  1
  Fe  Fe58  1  0.695567  0.417077  0.286490  1
  Fe  Fe59  1  0.718409  0.946143  0.334974  1
  Fe  Fe60  1  0.028900  0.083744  0.286490  1
  Fe  Fe61  1  0.705158  0.680611  0.308779  1
  Fe  Fe62  1  0.051742  0.612810  0.334974  1
  Fe  Fe63  1  0.038491  0.347278  0.308779  1
  Fe  Fe64  1  0.491476  0.719816  0.325201  1
  Fe  Fe65  1  0.471794  0.463417  0.299304  1
  Fe  Fe66  1  0.505816  0.983032  0.347818  1
  Fe  Fe67  1  0.824810  0.386482  0.325201  1
  Fe  Fe68  1  0.805127  0.130083  0.299304  1
  Fe  Fe69  1  0.158143  0.053149  0.325201  1
  Fe  Fe70  1  0.839149  0.649698  0.347818  1
  Fe  Fe71  1  0.138461  0.796750  0.299304  1
  Fe  Fe72  1  0.172482  0.316365  0.347818  1
  Fe  Fe73  1  0.402118  0.539818  0.357462  1
  Fe  Fe74  1  0.440232  0.066683  0.405614  1
  Fe  Fe75  1  0.421346  0.803016  0.381683  1
  Fe  Fe76  1  0.735452  0.206485  0.357462  1
  Fe  Fe77  1  0.773566  0.733350  0.405614  1
  Fe  Fe78  1  0.068785  0.873151  0.357462  1
  Fe  Fe79  1  0.754679  0.469682  0.381683  1
  Fe  Fe80  1  0.106899  0.400017  0.405614  1
  Fe  Fe81  1  0.088012  0.136349  0.381683  1
  Fe  Fe82  1  0.542349  0.508759  0.395294  1
  Fe  Fe83  1  0.525156  0.246082  0.371612  1
  Fe  Fe84  1  0.561221  0.772265  0.419127  1
  Fe  Fe85  1  0.875682  0.175426  0.395294  1
  Fe  Fe86  1  0.858489  0.912749  0.371612  1
  Fe  Fe87  1  0.209015  0.842092  0.395294  1
  Fe  Fe88  1  0.894554  0.438932  0.419127  1
  Fe  Fe89  1  0.191822  0.579416  0.371612  1
  Fe  Fe90  1  0.227888  0.105599  0.419127  1
  Fe  Fe91  1  0.458006  0.330046  0.429296  1
  Fe  Fe92  1  0.494435  0.856559  0.476867  1
  Fe  Fe93  1  0.476264  0.593331  0.453075  1
  Fe  Fe94  1  0.791340  0.996712  0.429296  1
  Fe  Fe95  1  0.827768  0.523225  0.476867  1
  Fe  Fe96  1  0.124673  0.663379  0.429296  1
  Fe  Fe97  1  0.809597  0.259997  0.453075  1
  Fe  Fe98  1  0.161102  0.189892  0.476867  1
  Fe  Fe99  1  0.142931  0.926664  0.453075  1
  Fe  Fe100  1  0.597639  0.298923  0.466733  1
  Fe  Fe101  1  0.579506  0.035500  0.442983  1
  Fe  Fe102  1  0.615830  0.562227  0.490528  1
  Fe  Fe103  1  0.930973  0.965589  0.466733  1
  Fe  Fe104  1  0.912839  0.702166  0.442983  1
  Fe  Fe105  1  0.264306  0.632256  0.466733  1
  Fe  Fe106  1  0.949164  0.228894  0.490528  1
  Fe  Fe107  1  0.246172  0.368833  0.442983  1
  Fe  Fe108  1  0.282497  0.895561  0.490528  1
  Fe  Fe109  1  0.512725  0.119895  0.500666  1
  Fe  Fe110  1  0.549049  0.646623  0.548210  1
  Fe  Fe111  1  0.530916  0.383200  0.524460  1
  Fe  Fe112  1  0.846058  0.786562  0.500666  1
  Fe  Fe113  1  0.882382  0.313289  0.548210  1
  Fe  Fe114  1  0.179391  0.453228  0.500666  1
  Fe  Fe115  1  0.864249  0.049866  0.524460  1
  Fe  Fe116  1  0.215716  0.979956  0.548210  1
  Fe  Fe117  1  0.197582  0.716533  0.524460  1
  Fe  Fe118  1  0.652291  0.088792  0.538119  1
  Fe  Fe119  1  0.634120  0.825564  0.514326  1
  Fe  Fe120  1  0.670548  0.352077  0.561898  1
  Fe  Fe121  1  0.985624  0.755459  0.538119  1
  Fe  Fe122  1  0.967453  0.492230  0.514326  1
  Fe  Fe123  1  0.318958  0.422125  0.538119  1
  Fe  Fe124  1  1.003882  0.018743  0.561898  1
  Fe  Fe125  1  0.300787  0.158897  0.514326  1
  Fe  Fe126  1  0.337215  0.685410  0.561898  1
  Fe  Fe127  1  0.567334  0.909857  0.572066  1
  Fe  Fe128  1  0.603399  0.436040  0.619581  1
  Fe  Fe129  1  0.586206  0.173363  0.595900  1
  Fe  Fe130  1  0.900667  0.576524  0.572066  1
  Fe  Fe131  1  0.936733  0.102707  0.619581  1
  Fe  Fe132  1  0.234001  0.243190  0.572066  1
  Fe  Fe133  1  0.919540  0.840030  0.595900  1
  Fe  Fe134  1  0.270066  0.769373  0.619581  1
  Fe  Fe135  1  0.252873  0.506697  0.595900  1
  Fe  Fe136  1  0.707209  0.879107  0.609510  1
  Fe  Fe137  1  0.688322  0.615439  0.585579  1
  Fe  Fe138  1  0.726437  0.142304  0.633732  1
  Fe  Fe139  1  0.040543  0.545773  0.609510  1
  Fe  Fe140  1  0.021656  0.282106  0.585579  1
  Fe  Fe141  1  0.373876  0.212440  0.609510  1
  Fe  Fe142  1  0.059770  0.808971  0.633732  1
  Fe  Fe143  1  0.354989  0.948772  0.585579  1
  Fe  Fe144  1  0.393103  0.475638  0.633732  1
  Fe  Fe145  1  0.622739  0.699091  0.643375  1
  Fe  Fe146  1  0.656761  0.218706  0.691889  1
  Fe  Fe147  1  0.637078  0.962307  0.665993  1
  Fe  Fe148  1  0.956072  0.365757  0.643375  1
  Fe  Fe149  1  0.990094  0.885372  0.691889  1
  Fe  Fe150  1  0.289406  0.032424  0.643375  1
  Fe  Fe151  1  0.970412  0.628973  0.665993  1
  Fe  Fe152  1  0.323428  0.552039  0.691889  1
  Fe  Fe153  1  0.303745  0.295640  0.665993  1
  Fe  Fe154  1  0.756730  0.668178  0.682414  1
  Fe  Fe155  1  0.743479  0.402646  0.656219  1
  Fe  Fe156  1  0.766321  0.931712  0.704704  1
  Fe  Fe157  1  0.090063  0.334844  0.682414  1
  Fe  Fe158  1  0.076813  0.069312  0.656219  1
  Fe  Fe159  1  0.423397  0.001511  0.682414  1
  Fe  Fe160  1  0.099655  0.598379  0.704704  1
  Fe  Fe161  1  0.410146  0.735979  0.656219  1
  Fe  Fe162  1  0.432988  0.265045  0.704704  1
