# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21585944
_cell_length_b   13.62687354
_cell_length_c   52.42034469
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   73.67876516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al96 Fe96'
_cell_volume   5632.29170021
_cell_formula_units_Z   96
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  0.864694  0.827408  0.248668  1
  Al  Al2  1  0.364694  0.827408  0.248668  1
  Al  Al3  1  0.965556  0.120791  0.233099  1
  Al  Al4  1  0.136858  0.274502  0.247509  1
  Al  Al5  1  0.465556  0.120791  0.233099  1
  Al  Al6  1  0.636858  0.274502  0.247509  1
  Al  Al7  1  0.653044  0.747278  0.272133  1
  Al  Al8  1  0.153044  0.747278  0.272133  1
  Al  Al9  1  0.732163  1.087485  0.263187  1
  Al  Al10  1  0.823139  0.406114  0.250847  1
  Al  Al11  1  0.232163  1.087485  0.263187  1
  Al  Al12  1  0.323139  0.406114  0.250847  1
  Al  Al13  1  0.396115  0.757744  0.302372  1
  Al  Al14  1  0.896115  0.757744  0.302372  1
  Al  Al15  1  0.498796  1.054627  0.292665  1
  Al  Al16  1  0.556795  0.437861  0.280312  1
  Al  Al17  1  0.998796  1.054627  0.292665  1
  Al  Al18  1  0.056795  0.437861  0.280312  1
  Al  Al19  1  0.182713  0.680240  0.323343  1
  Al  Al20  1  0.682713  0.680240  0.323343  1
  Al  Al21  1  0.239390  1.073260  0.320701  1
  Al  Al22  1  0.341591  0.365441  0.303368  1
  Al  Al23  1  0.739390  1.073260  0.320701  1
  Al  Al24  1  0.841591  0.365441  0.303368  1
  Al  Al25  1  0.919322  0.704759  0.352942  1
  Al  Al26  1  0.419322  0.704759  0.352942  1
  Al  Al27  1  0.020402  1.008992  0.345216  1
  Al  Al28  1  0.083768  0.381403  0.332733  1
  Al  Al29  1  0.520402  1.008992  0.345216  1
  Al  Al30  1  0.583768  0.381403  0.332733  1
  Al  Al31  1  0.704365  0.630136  0.374711  1
  Al  Al32  1  0.204365  0.630136  0.374711  1
  Al  Al33  1  0.758516  1.032260  0.374599  1
  Al  Al34  1  0.862259  0.325751  0.359184  1
  Al  Al35  1  0.258516  1.032260  0.374599  1
  Al  Al36  1  0.362259  0.325751  0.359184  1
  Al  Al37  1  0.442864  0.646774  0.405980  1
  Al  Al38  1  0.942864  0.646774  0.405980  1
  Al  Al39  1  0.547442  0.949529  0.395610  1
  Al  Al40  1  0.607216  0.337005  0.387590  1
  Al  Al41  1  0.047442  0.949529  0.395610  1
  Al  Al42  1  0.107216  0.337005  0.387590  1
  Al  Al43  1  0.165247  0.706076  0.452881  1
  Al  Al44  1  0.665247  0.706076  0.452881  1
  Al  Al45  1  0.282016  0.980372  0.425382  1
  Al  Al46  1  0.383119  0.285240  0.415612  1
  Al  Al47  1  0.782016  0.980372  0.425382  1
  Al  Al48  1  0.883119  0.285240  0.415612  1
  Al  Al49  1  0.900514  0.735694  0.483850  1
  Al  Al50  1  0.400514  0.735694  0.483850  1
  Al  Al51  1  1.001618  1.040562  0.474080  1
  Al  Al52  1  0.118386  0.314859  0.446582  1
  Al  Al53  1  0.501618  1.040562  0.474080  1
  Al  Al54  1  0.618386  0.314859  0.446582  1
  Al  Al55  1  0.676417  0.683929  0.511872  1
  Al  Al56  1  0.176417  0.683929  0.511872  1
  Al  Al57  1  0.736191  1.071406  0.503852  1
  Al  Al58  1  0.840769  0.374161  0.493483  1
  Al  Al59  1  0.236191  1.071406  0.503852  1
  Al  Al60  1  0.340769  0.374161  0.493483  1
  Al  Al61  1  0.421375  0.695184  0.540278  1
  Al  Al62  1  0.921375  0.695184  0.540278  1
  Al  Al63  1  0.525118  0.988674  0.524863  1
  Al  Al64  1  0.579268  0.390798  0.524751  1
  Al  Al65  1  0.025118  0.988674  0.524863  1
  Al  Al66  1  0.079268  0.390798  0.524751  1
  Al  Al67  1  0.199866  0.639531  0.566729  1
  Al  Al68  1  0.699866  0.639531  0.566729  1
  Al  Al69  1  0.263232  1.011942  0.554246  1
  Al  Al70  1  0.364311  0.316175  0.546521  1
  Al  Al71  1  0.763232  1.011942  0.554246  1
  Al  Al72  1  0.864311  0.316175  0.546521  1
  Al  Al73  1  0.942042  0.655494  0.596094  1
  Al  Al74  1  0.442042  0.655494  0.596094  1
  Al  Al75  1  0.044243  0.947674  0.578761  1
  Al  Al76  1  0.100920  0.340694  0.576119  1
  Al  Al77  1  0.544243  0.947674  0.578761  1
  Al  Al78  1  0.600920  0.340694  0.576119  1
  Al  Al79  1  0.726839  0.583073  0.619150  1
  Al  Al80  1  0.226839  0.583073  0.619150  1
  Al  Al81  1  0.784837  0.966308  0.606797  1
  Al  Al82  1  0.887518  0.263191  0.597090  1
  Al  Al83  1  0.284837  0.966308  0.606797  1
  Al  Al84  1  0.387518  0.263191  0.597090  1
  Al  Al85  1  0.460494  0.614820  0.648615  1
  Al  Al86  1  0.960494  0.614820  0.648615  1
  Al  Al87  1  0.551470  0.933449  0.636275  1
  Al  Al88  1  0.630589  0.273656  0.627329  1
  Al  Al89  1  0.051470  0.933449  0.636275  1
  Al  Al90  1  0.130589  0.273656  0.627329  1
  Al  Al91  1  0.146775  0.746432  0.651953  1
  Al  Al92  1  0.646775  0.746432  0.651953  1
  Al  Al93  1  0.318077  0.900143  0.666363  1
  Al  Al94  1  0.418940  0.193526  0.650794  1
  Al  Al95  1  0.818077  0.900143  0.666363  1
  Al  Al96  1  0.918940  0.193526  0.650794  1
  Fe  Fe97  1  0.961435  0.628328  0.266993  1
  Fe  Fe98  1  0.461435  0.628328  0.266993  1
  Fe  Fe99  1  0.060131  0.941165  0.257005  1
  Fe  Fe100  1  0.910908  0.224268  0.272445  1
  Fe  Fe101  1  0.560131  0.941165  0.257005  1
  Fe  Fe102  1  0.410908  0.224268  0.272445  1
  Fe  Fe103  1  0.749270  0.553509  0.287219  1
  Fe  Fe104  1  0.249270  0.553509  0.287219  1
  Fe  Fe105  1  0.809280  0.932355  0.288056  1
  Fe  Fe106  1  0.652492  0.241149  0.297891  1
  Fe  Fe107  1  0.309280  0.932355  0.288056  1
  Fe  Fe108  1  0.152492  0.241149  0.297891  1
  Fe  Fe109  1  0.489719  0.565952  0.316624  1
  Fe  Fe110  1  0.989719  0.565952  0.316624  1
  Fe  Fe111  1  0.588814  0.873303  0.310147  1
  Fe  Fe112  1  0.429265  0.194408  0.325393  1
  Fe  Fe113  1  0.088814  0.873303  0.310147  1
  Fe  Fe114  1  0.929265  0.194408  0.325393  1
  Fe  Fe115  1  0.273918  0.500108  0.339280  1
  Fe  Fe116  1  0.773918  0.500108  0.339280  1
  Fe  Fe117  1  0.327914  0.891819  0.338515  1
  Fe  Fe118  1  0.172191  0.204549  0.353672  1
  Fe  Fe119  1  0.827914  0.891819  0.338515  1
  Fe  Fe120  1  0.672191  0.204549  0.353672  1
  Fe  Fe121  1  0.014599  0.513771  0.367774  1
  Fe  Fe122  1  0.514599  0.513771  0.367774  1
  Fe  Fe123  1  0.112942  0.819700  0.358960  1
  Fe  Fe124  1  0.950274  0.151402  0.379499  1
  Fe  Fe125  1  0.612942  0.819700  0.358960  1
  Fe  Fe126  1  0.450274  0.151402  0.379499  1
  Fe  Fe127  1  0.797374  0.461078  0.393982  1
  Fe  Fe128  1  0.297374  0.461078  0.393982  1
  Fe  Fe129  1  0.851283  0.838083  0.387795  1
  Fe  Fe130  1  0.690313  0.168720  0.408522  1
  Fe  Fe131  1  0.351283  0.838083  0.387795  1
  Fe  Fe132  1  0.190313  0.168720  0.408522  1
  Fe  Fe133  1  0.546143  0.466389  0.419507  1
  Fe  Fe134  1  0.046143  0.466389  0.419507  1
  Fe  Fe135  1  0.636363  0.764817  0.407791  1
  Fe  Fe136  1  0.476316  1.095145  0.427638  1
  Fe  Fe137  1  0.136363  0.764817  0.407791  1
  Fe  Fe138  1  0.976316  1.095145  0.427638  1
  Fe  Fe139  1  0.309264  0.435963  0.446065  1
  Fe  Fe140  1  0.809264  0.435963  0.446065  1
  Fe  Fe141  1  0.373501  0.792108  0.436231  1
  Fe  Fe142  1  0.210961  0.125084  0.455971  1
  Fe  Fe143  1  0.873501  0.792108  0.436231  1
  Fe  Fe144  1  0.710961  0.125084  0.455971  1
  Fe  Fe145  1  0.974369  0.584971  0.453397  1
  Fe  Fe146  1  0.474369  0.584971  0.453397  1
  Fe  Fe147  1  0.072673  0.895850  0.443491  1
  Fe  Fe148  1  0.910132  0.228826  0.463231  1
  Fe  Fe149  1  0.572673  0.895850  0.443491  1
  Fe  Fe150  1  0.410132  0.228826  0.463231  1
  Fe  Fe151  1  0.737490  0.554545  0.479955  1
  Fe  Fe152  1  0.237490  0.554545  0.479955  1
  Fe  Fe153  1  0.807318  0.925789  0.471824  1
  Fe  Fe154  1  0.647270  0.256118  0.491671  1
  Fe  Fe155  1  0.307318  0.925789  0.471824  1
  Fe  Fe156  1  0.147270  0.256118  0.491671  1
  Fe  Fe157  1  0.486260  0.559856  0.505480  1
  Fe  Fe158  1  0.986260  0.559856  0.505480  1
  Fe  Fe159  1  0.593320  0.852214  0.490940  1
  Fe  Fe160  1  0.432351  0.182851  0.511667  1
  Fe  Fe161  1  0.093320  0.852214  0.490940  1
  Fe  Fe162  1  0.932351  0.182851  0.511667  1
  Fe  Fe163  1  0.269034  0.507163  0.531688  1
  Fe  Fe164  1  0.769034  0.507163  0.531688  1
  Fe  Fe165  1  0.333359  0.869532  0.519963  1
  Fe  Fe166  1  0.170692  0.201234  0.540502  1
  Fe  Fe167  1  0.833359  0.869532  0.519963  1
  Fe  Fe168  1  0.670692  0.201234  0.540502  1
  Fe  Fe169  1  1.009716  0.520827  0.560182  1
  Fe  Fe170  1  0.509716  0.520827  0.560182  1
  Fe  Fe171  1  0.111442  0.816386  0.545790  1
  Fe  Fe172  1  0.955720  0.129115  0.560947  1
  Fe  Fe173  1  0.611442  0.816386  0.545790  1
  Fe  Fe174  1  0.455720  0.129115  0.560947  1
  Fe  Fe175  1  0.793914  0.454982  0.582839  1
  Fe  Fe176  1  0.293914  0.454982  0.582839  1
  Fe  Fe177  1  0.854368  0.826526  0.574069  1
  Fe  Fe178  1  0.694819  0.147631  0.589315  1
  Fe  Fe179  1  0.354368  0.826526  0.574069  1
  Fe  Fe180  1  0.194819  0.147631  0.589315  1
  Fe  Fe181  1  0.534363  0.467425  0.612243  1
  Fe  Fe182  1  0.034363  0.467425  0.612243  1
  Fe  Fe183  1  0.631142  0.779785  0.601571  1
  Fe  Fe184  1  0.474353  1.088579  0.611406  1
  Fe  Fe185  1  0.131142  0.779785  0.601571  1
  Fe  Fe186  1  0.974353  1.088579  0.611406  1
  Fe  Fe187  1  0.322198  0.392607  0.632469  1
  Fe  Fe188  1  0.822198  0.392607  0.632469  1
  Fe  Fe189  1  0.372725  0.796666  0.627017  1
  Fe  Fe190  1  0.223502  1.079769  0.642457  1
  Fe  Fe191  1  0.872725  0.796666  0.627017  1
  Fe  Fe192  1  0.723502  1.079769  0.642457  1
