# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.70164129
_cell_length_b   9.77771560
_cell_length_c   50.44105451
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.44449348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al84 Fe84'
_cell_volume   4908.89659732
_cell_formula_units_Z   84
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  0.917516  0.757152  0.258554  1
  Al  Al2  1  0.445933  0.541923  0.252849  1
  Al  Al3  1  0.671753  0.793347  0.240874  1
  Al  Al4  1  0.917516  0.257152  0.258554  1
  Al  Al5  1  0.445933  1.041923  0.252849  1
  Al  Al6  1  0.671753  0.293347  0.240874  1
  Al  Al7  1  0.935632  0.486144  0.284919  1
  Al  Al8  1  0.271177  0.478230  0.281575  1
  Al  Al9  1  0.692963  0.514561  0.268438  1
  Al  Al10  1  0.935632  0.986144  0.284919  1
  Al  Al11  1  0.271177  0.978230  0.281575  1
  Al  Al12  1  0.692963  1.014561  0.268438  1
  Al  Al13  1  0.774193  0.405011  0.317891  1
  Al  Al14  1  0.136897  0.405363  0.315550  1
  Al  Al15  1  0.529754  0.436222  0.300813  1
  Al  Al16  1  0.774193  0.905011  0.317891  1
  Al  Al17  1  0.136897  0.905363  0.315550  1
  Al  Al18  1  0.529754  0.936222  0.300813  1
  Al  Al19  1  0.615594  0.318126  0.350591  1
  Al  Al20  1  0.984922  0.339776  0.345720  1
  Al  Al21  1  0.376104  0.362710  0.332662  1
  Al  Al22  1  0.615594  0.818126  0.350591  1
  Al  Al23  1  0.984922  0.839776  0.345720  1
  Al  Al24  1  0.376104  0.862710  0.332662  1
  Al  Al25  1  0.456817  0.242677  0.383163  1
  Al  Al26  1  0.833725  0.266386  0.375277  1
  Al  Al27  1  0.222566  0.289528  0.364513  1
  Al  Al28  1  0.456817  0.742677  0.383163  1
  Al  Al29  1  0.833725  0.766386  0.375277  1
  Al  Al30  1  0.222566  0.789528  0.364513  1
  Al  Al31  1  0.296434  0.171434  0.415522  1
  Al  Al32  1  0.682482  0.189831  0.404423  1
  Al  Al33  1  0.065947  0.217683  0.395224  1
  Al  Al34  1  0.296434  0.671434  0.415522  1
  Al  Al35  1  0.682482  0.689831  0.404423  1
  Al  Al36  1  0.065947  0.717683  0.395224  1
  Al  Al37  1  0.061026  0.232673  0.478451  1
  Al  Al38  1  0.531322  0.116423  0.436562  1
  Al  Al39  1  0.913446  0.142019  0.427933  1
  Al  Al40  1  0.061026  0.732673  0.478451  1
  Al  Al41  1  0.531322  0.616423  0.436562  1
  Al  Al42  1  0.913446  0.642019  0.427933  1
  Al  Al43  1  0.876659  0.191691  0.511041  1
  Al  Al44  1  0.332095  1.077414  0.466691  1
  Al  Al45  1  0.651933  0.221140  0.488569  1
  Al  Al46  1  0.876659  0.691691  0.511041  1
  Al  Al47  1  0.332095  0.577414  0.466691  1
  Al  Al48  1  0.651933  0.721140  0.488569  1
  Al  Al49  1  0.706544  0.122508  0.541414  1
  Al  Al50  1  0.114627  0.139354  0.529199  1
  Al  Al51  1  0.469814  0.169816  0.518392  1
  Al  Al52  1  0.706544  0.622508  0.541414  1
  Al  Al53  1  0.114627  0.639354  0.529199  1
  Al  Al54  1  0.469814  0.669816  0.518392  1
  Al  Al55  1  0.560367  1.041368  0.573227  1
  Al  Al56  1  0.946030  1.072024  0.560291  1
  Al  Al57  1  0.334530  1.087506  0.552543  1
  Al  Al58  1  0.560367  0.541368  0.573227  1
  Al  Al59  1  0.946030  0.572024  0.560291  1
  Al  Al60  1  0.334530  0.587506  0.552543  1
  Al  Al61  1  0.403800  0.961585  0.602984  1
  Al  Al62  1  0.793529  0.998011  0.592524  1
  Al  Al63  1  0.174136  1.018554  0.581884  1
  Al  Al64  1  0.403800  0.461585  0.602984  1
  Al  Al65  1  0.793529  0.498011  0.592524  1
  Al  Al66  1  0.174136  0.518554  0.581884  1
  Al  Al67  1  0.246408  0.901243  0.635531  1
  Al  Al68  1  0.637489  0.924759  0.623951  1
  Al  Al69  1  0.022514  0.945926  0.612940  1
  Al  Al70  1  0.246408  0.401243  0.635531  1
  Al  Al71  1  0.637489  0.424759  0.623951  1
  Al  Al72  1  0.022514  0.445926  0.612940  1
  Al  Al73  1  0.104449  0.810971  0.667357  1
  Al  Al74  1  0.469259  0.875009  0.656829  1
  Al  Al75  1  0.874194  0.864695  0.642828  1
  Al  Al76  1  0.104449  0.310971  0.667357  1
  Al  Al77  1  0.469259  0.375009  0.656829  1
  Al  Al78  1  0.874194  0.364695  0.642828  1
  Al  Al79  1  0.859078  1.037556  0.681208  1
  Al  Al80  1  0.384248  0.669665  0.682641  1
  Al  Al81  1  0.709147  0.822884  0.675712  1
  Al  Al82  1  0.859078  0.537556  0.681208  1
  Al  Al83  1  0.384248  0.169665  0.682641  1
  Al  Al84  1  0.709147  0.322884  0.675712  1
  Fe  Fe85  1  0.150383  0.260141  0.273253  1
  Fe  Fe86  1  0.494749  0.266361  0.268217  1
  Fe  Fe87  1  0.741696  0.227756  0.287925  1
  Fe  Fe88  1  0.150383  0.760141  0.273253  1
  Fe  Fe89  1  0.494749  0.766361  0.268217  1
  Fe  Fe90  1  0.741696  0.727756  0.287925  1
  Fe  Fe91  1  0.999071  0.193920  0.304466  1
  Fe  Fe92  1  0.356370  0.192721  0.296979  1
  Fe  Fe93  1  0.588396  0.156635  0.313759  1
  Fe  Fe94  1  0.999071  0.693920  0.304466  1
  Fe  Fe95  1  0.356370  0.692721  0.296979  1
  Fe  Fe96  1  0.588396  0.656635  0.313759  1
  Fe  Fe97  1  0.843361  0.118501  0.332536  1
  Fe  Fe98  1  0.211047  0.126916  0.326362  1
  Fe  Fe99  1  0.442882  1.084018  0.344668  1
  Fe  Fe100  1  0.843361  0.618501  0.332536  1
  Fe  Fe101  1  0.211047  0.626916  0.326362  1
  Fe  Fe102  1  0.442882  0.584018  0.344668  1
  Fe  Fe103  1  0.686915  1.040000  0.362544  1
  Fe  Fe104  1  0.058617  1.061153  0.356608  1
  Fe  Fe105  1  0.291245  1.013358  0.375589  1
  Fe  Fe106  1  0.686915  0.540000  0.362544  1
  Fe  Fe107  1  0.058617  0.561153  0.356608  1
  Fe  Fe108  1  0.291245  0.513358  0.375589  1
  Fe  Fe109  1  0.529022  0.967253  0.393673  1
  Fe  Fe110  1  0.904237  0.992250  0.386556  1
  Fe  Fe111  1  0.133918  0.946380  0.405776  1
  Fe  Fe112  1  0.529022  0.467253  0.393673  1
  Fe  Fe113  1  0.904237  0.492250  0.386556  1
  Fe  Fe114  1  0.133918  0.446380  0.405776  1
  Fe  Fe115  1  0.371966  0.897110  0.424529  1
  Fe  Fe116  1  0.749006  0.919474  0.416387  1
  Fe  Fe117  1  0.975092  0.867502  0.434322  1
  Fe  Fe118  1  0.371966  0.397110  0.424529  1
  Fe  Fe119  1  0.749006  0.419474  0.416387  1
  Fe  Fe120  1  0.975092  0.367502  0.434322  1
  Fe  Fe121  1  0.193884  0.855924  0.451373  1
  Fe  Fe122  1  0.592021  0.842869  0.443863  1
  Fe  Fe123  1  0.811773  0.821670  0.464658  1
  Fe  Fe124  1  0.193884  0.355924  0.451373  1
  Fe  Fe125  1  0.592021  0.342869  0.443863  1
  Fe  Fe126  1  0.811773  0.321670  0.464658  1
  Fe  Fe127  1  0.956525  1.022813  0.472659  1
  Fe  Fe128  1  0.417461  0.795309  0.472495  1
  Fe  Fe129  1  0.578908  0.997199  0.481819  1
  Fe  Fe130  1  0.956525  0.522813  0.472659  1
  Fe  Fe131  1  0.417461  0.295309  0.472495  1
  Fe  Fe132  1  0.578908  0.497199  0.481819  1
  Fe  Fe133  1  0.802680  0.965678  0.502901  1
  Fe  Fe134  1  0.196557  0.954644  0.493201  1
  Fe  Fe135  1  0.417898  0.939989  0.511491  1
  Fe  Fe136  1  0.802680  0.465678  0.502901  1
  Fe  Fe137  1  0.196557  0.454644  0.493201  1
  Fe  Fe138  1  0.417898  0.439989  0.511491  1
  Fe  Fe139  1  0.642832  0.892937  0.530311  1
  Fe  Fe140  1  0.028040  0.912072  0.520078  1
  Fe  Fe141  1  0.257586  0.862573  0.540368  1
  Fe  Fe142  1  0.642832  0.392937  0.530311  1
  Fe  Fe143  1  0.028040  0.412072  0.520078  1
  Fe  Fe144  1  0.257586  0.362573  0.540368  1
  Fe  Fe145  1  0.487518  0.814598  0.560851  1
  Fe  Fe146  1  0.873057  0.848962  0.550818  1
  Fe  Fe147  1  0.101736  0.795090  0.570588  1
  Fe  Fe148  1  0.487518  0.314598  0.560851  1
  Fe  Fe149  1  0.873057  0.348962  0.550818  1
  Fe  Fe150  1  0.101736  0.295090  0.570588  1
  Fe  Fe151  1  0.329162  0.746777  0.591761  1
  Fe  Fe152  1  0.723102  0.774030  0.581101  1
  Fe  Fe153  1  0.950139  0.720557  0.601089  1
  Fe  Fe154  1  0.329162  0.246777  0.591761  1
  Fe  Fe155  1  0.723102  0.274030  0.581101  1
  Fe  Fe156  1  0.950139  0.220557  0.601089  1
  Fe  Fe157  1  0.175060  0.676779  0.622074  1
  Fe  Fe158  1  0.575708  0.704033  0.611793  1
  Fe  Fe159  1  0.799186  0.649267  0.633188  1
  Fe  Fe160  1  0.175060  0.176779  0.622074  1
  Fe  Fe161  1  0.575708  0.204033  0.611793  1
  Fe  Fe162  1  0.799186  0.149267  0.633188  1
  Fe  Fe163  1  0.028279  0.597233  0.652703  1
  Fe  Fe164  1  0.414017  0.639211  0.635950  1
  Fe  Fe165  1  0.626589  0.600274  0.661231  1
  Fe  Fe166  1  0.028279  0.097233  0.652703  1
  Fe  Fe167  1  0.414017  0.139211  0.635950  1
  Fe  Fe168  1  0.626589  0.100274  0.661231  1
