# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06368274
_cell_length_b   10.25070774
_cell_length_c   45.59310905
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al66 Fe66'
_cell_volume   3466.65927702
_cell_formula_units_Z   66
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  0.000946  0.999884  0.292902  1
  Al  Al2  1  0.500946  0.999884  0.292902  1
  Al  Al3  1  0.433567  0.365106  0.279994  1
  Al  Al4  1  0.573179  0.644779  0.305421  1
  Al  Al5  1  0.933567  0.365106  0.279994  1
  Al  Al6  1  0.073179  0.644779  0.305421  1
  Al  Al7  1  0.705970  0.910501  0.332247  1
  Al  Al8  1  0.205970  0.910501  0.332247  1
  Al  Al9  1  0.138951  0.276250  0.318716  1
  Al  Al10  1  0.274238  0.547169  0.347121  1
  Al  Al11  1  0.638951  0.276250  0.318716  1
  Al  Al12  1  0.774238  0.547169  0.347121  1
  Al  Al13  1  0.410962  0.820845  0.373468  1
  Al  Al14  1  0.910962  0.820845  0.373468  1
  Al  Al15  1  0.843286  0.185362  0.360127  1
  Al  Al16  1  0.978921  0.456833  0.386668  1
  Al  Al17  1  0.343286  0.185362  0.360127  1
  Al  Al18  1  0.478921  0.456833  0.386668  1
  Al  Al19  1  0.115267  0.729730  0.413226  1
  Al  Al20  1  0.615267  0.729730  0.413226  1
  Al  Al21  1  0.546972  0.093047  0.399960  1
  Al  Al22  1  0.683082  0.365466  0.426507  1
  Al  Al23  1  0.046972  0.093047  0.399960  1
  Al  Al24  1  0.183082  0.365466  0.426507  1
  Al  Al25  1  0.819362  0.638234  0.453377  1
  Al  Al26  1  0.319362  0.638234  0.453377  1
  Al  Al27  1  0.251215  0.001833  0.439824  1
  Al  Al28  1  0.387420  0.274448  0.466680  1
  Al  Al29  1  0.751215  0.001833  0.439824  1
  Al  Al30  1  0.887420  0.274448  0.466680  1
  Al  Al31  1  0.523566  0.546946  0.493349  1
  Al  Al32  1  0.023566  0.546946  0.493349  1
  Al  Al33  1  0.955518  0.910751  0.480034  1
  Al  Al34  1  0.091667  0.183251  0.506755  1
  Al  Al35  1  0.455518  0.910751  0.480034  1
  Al  Al36  1  0.591667  0.183251  0.506755  1
  Al  Al37  1  0.227752  0.455624  0.533370  1
  Al  Al38  1  0.727752  0.455624  0.533370  1
  Al  Al39  1  0.659765  0.819549  0.520079  1
  Al  Al40  1  0.795900  0.092022  0.546716  1
  Al  Al41  1  0.159765  0.819549  0.520079  1
  Al  Al42  1  0.295900  0.092022  0.546716  1
  Al  Al43  1  0.932036  0.364494  0.573473  1
  Al  Al44  1  0.432036  0.364494  0.573473  1
  Al  Al45  1  0.363915  0.728154  0.560017  1
  Al  Al46  1  0.500192  1.000913  0.586750  1
  Al  Al47  1  0.863915  0.728154  0.560017  1
  Al  Al48  1  1.000192  1.000913  0.586750  1
  Al  Al49  1  0.636389  0.273512  0.613865  1
  Al  Al50  1  0.136389  0.273512  0.613865  1
  Al  Al51  1  0.068067  0.636767  0.600019  1
  Al  Al52  1  0.204643  0.910136  0.627128  1
  Al  Al53  1  0.568067  0.636767  0.600019  1
  Al  Al54  1  0.704643  0.910136  0.627128  1
  Al  Al55  1  0.340006  0.181048  0.653295  1
  Al  Al56  1  0.840006  0.181048  0.653295  1
  Al  Al57  1  0.772356  0.545641  0.640045  1
  Al  Al58  1  0.908269  0.817708  0.666324  1
  Al  Al59  1  0.272356  0.545641  0.640045  1
  Al  Al60  1  0.408269  0.817708  0.666324  1
  Al  Al61  1  0.044851  0.091172  0.692997  1
  Al  Al62  1  0.544851  0.091172  0.692997  1
  Al  Al63  1  0.477942  0.457021  0.680168  1
  Al  Al64  1  0.609988  0.721549  0.706926  1
  Al  Al65  1  0.977942  0.457021  0.680168  1
  Al  Al66  1  0.109988  0.721549  0.706926  1
  Fe  Fe67  1  0.320569  0.139325  0.307834  1
  Fe  Fe68  1  0.820569  0.139325  0.307834  1
  Fe  Fe69  1  0.755210  0.508620  0.294285  1
  Fe  Fe70  1  0.886913  0.772341  0.320947  1
  Fe  Fe71  1  0.255210  0.508620  0.294285  1
  Fe  Fe72  1  0.386913  0.772341  0.320947  1
  Fe  Fe73  1  0.025005  0.048680  0.346683  1
  Fe  Fe74  1  0.525005  0.048680  0.346683  1
  Fe  Fe75  1  0.457751  0.414018  0.333390  1
  Fe  Fe76  1  0.592707  0.684233  0.359810  1
  Fe  Fe77  1  0.957751  0.414018  0.333390  1
  Fe  Fe78  1  0.092707  0.684233  0.359810  1
  Fe  Fe79  1  0.728911  0.956839  0.386166  1
  Fe  Fe80  1  0.228911  0.956839  0.386166  1
  Fe  Fe81  1  0.160507  0.319909  0.372917  1
  Fe  Fe82  1  0.297079  0.593252  0.400133  1
  Fe  Fe83  1  0.660507  0.319909  0.372917  1
  Fe  Fe84  1  0.797079  0.593252  0.400133  1
  Fe  Fe85  1  0.433202  0.865702  0.426699  1
  Fe  Fe86  1  0.933202  0.865702  0.426699  1
  Fe  Fe87  1  0.865090  0.229380  0.413347  1
  Fe  Fe88  1  0.001300  0.502005  0.439987  1
  Fe  Fe89  1  0.365090  0.229380  0.413347  1
  Fe  Fe90  1  0.501300  0.502005  0.439987  1
  Fe  Fe91  1  0.137477  0.774567  0.466660  1
  Fe  Fe92  1  0.637477  0.774567  0.466660  1
  Fe  Fe93  1  0.569330  0.138165  0.453339  1
  Fe  Fe94  1  0.705443  0.410599  0.479966  1
  Fe  Fe95  1  0.069330  0.138165  0.453339  1
  Fe  Fe96  1  0.205443  0.410599  0.479966  1
  Fe  Fe97  1  0.841649  0.683216  0.506698  1
  Fe  Fe98  1  0.341649  0.683216  0.506698  1
  Fe  Fe99  1  0.273564  0.046945  0.493304  1
  Fe  Fe100  1  0.409737  0.319492  0.520066  1
  Fe  Fe101  1  0.773564  0.046945  0.493304  1
  Fe  Fe102  1  0.909737  0.319492  0.520066  1
  Fe  Fe103  1  0.545823  0.591869  0.546699  1
  Fe  Fe104  1  0.045823  0.591869  0.546699  1
  Fe  Fe105  1  0.977824  0.955769  0.533403  1
  Fe  Fe106  1  0.114057  0.228435  0.560230  1
  Fe  Fe107  1  0.477824  0.955769  0.533403  1
  Fe  Fe108  1  0.614057  0.228435  0.560230  1
  Fe  Fe109  1  0.249956  0.500441  0.586750  1
  Fe  Fe110  1  0.749956  0.500441  0.586750  1
  Fe  Fe111  1  0.682099  0.864623  0.573539  1
  Fe  Fe112  1  0.818233  0.137102  0.600065  1
  Fe  Fe113  1  0.182099  0.864623  0.573539  1
  Fe  Fe114  1  0.318233  0.137102  0.600065  1
  Fe  Fe115  1  0.954350  0.409534  0.626852  1
  Fe  Fe116  1  0.454350  0.409534  0.626852  1
  Fe  Fe117  1  0.386295  0.773334  0.613250  1
  Fe  Fe118  1  0.522287  0.045528  0.639958  1
  Fe  Fe119  1  0.886295  0.773334  0.613250  1
  Fe  Fe120  1  0.022287  0.045528  0.639958  1
  Fe  Fe121  1  0.659340  0.319771  0.667546  1
  Fe  Fe122  1  0.159340  0.319771  0.667546  1
  Fe  Fe123  1  0.090820  0.682691  0.653068  1
  Fe  Fe124  1  0.225905  0.953129  0.681027  1
  Fe  Fe125  1  0.590820  0.682691  0.653068  1
  Fe  Fe126  1  0.725905  0.953129  0.681027  1
  Fe  Fe127  1  0.363173  0.228149  0.705944  1
  Fe  Fe128  1  0.863173  0.228149  0.705944  1
  Fe  Fe129  1  0.794040  0.589416  0.693066  1
  Fe  Fe130  1  0.930805  0.863539  0.718766  1
  Fe  Fe131  1  0.294040  0.589416  0.693066  1
  Fe  Fe132  1  0.430805  0.863539  0.718766  1
