# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.87811266
_cell_length_b   10.87134193
_cell_length_c   57.72058118
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.94927521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al102 Fe102'
_cell_volume   6324.43585649
_cell_formula_units_Z   102
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  0.726130  0.848200  0.203185  1
  Al  Al2  1  0.324732  0.711363  0.204529  1
  Al  Al3  1  1.003402  1.098012  0.213052  1
  Al  Al4  1  0.989036  0.712767  0.205051  1
  Al  Al5  1  0.696043  0.106508  0.214516  1
  Al  Al6  1  0.371747  0.140277  0.215196  1
  Al  Al7  1  0.428938  0.561407  0.222624  1
  Al  Al8  1  1.093999  0.583256  0.227140  1
  Al  Al9  1  0.807120  1.009575  0.241019  1
  Al  Al10  1  0.732044  0.561283  0.221947  1
  Al  Al11  1  0.464388  0.997471  0.236601  1
  Al  Al12  1  0.132759  0.998509  0.235891  1
  Al  Al13  1  0.198981  0.452897  0.246629  1
  Al  Al14  1  0.856671  0.452618  0.245322  1
  Al  Al15  1  0.590815  0.912599  0.264303  1
  Al  Al16  1  0.521731  0.438232  0.247990  1
  Al  Al17  1  0.247914  0.894703  0.261296  1
  Al  Al18  1  0.929841  0.913901  0.265246  1
  Al  Al19  1  0.972528  0.343116  0.271235  1
  Al  Al20  1  0.654393  0.360502  0.274804  1
  Al  Al21  1  0.373111  0.807395  0.288089  1
  Al  Al22  1  0.315782  0.359446  0.274884  1
  Al  Al23  1  1.043242  0.806918  0.289030  1
  Al  Al24  1  0.700234  0.793031  0.285765  1
  Al  Al25  1  0.760570  0.238656  0.298569  1
  Al  Al26  1  0.431790  0.251107  0.298210  1
  Al  Al27  1  0.155032  0.696709  0.312224  1
  Al  Al28  1  1.085464  0.237431  0.297076  1
  Al  Al29  1  0.804379  0.667571  0.307626  1
  Al  Al30  1  0.472966  0.669414  0.307658  1
  Al  Al31  1  0.531854  0.120111  0.320796  1
  Al  Al32  1  0.195483  0.119527  0.319620  1
  Al  Al33  1  0.920266  0.563381  0.332337  1
  Al  Al34  1  0.873089  0.130588  0.325014  1
  Al  Al35  1  0.588728  0.565223  0.332213  1
  Al  Al36  1  0.259003  0.567516  0.332780  1
  Al  Al37  1  0.313513  1.020887  0.343519  1
  Al  Al38  1  0.997099  1.021878  0.348698  1
  Al  Al39  1  0.716792  0.486126  0.359811  1
  Al  Al40  1  0.636333  1.014441  0.346939  1
  Al  Al41  1  0.384246  0.484276  0.360193  1
  Al  Al42  1  1.041067  0.462814  0.355839  1
  Al  Al43  1  0.133331  0.931268  0.374191  1
  Al  Al44  1  0.773014  0.931994  0.368914  1
  Al  Al45  1  0.576440  0.528998  0.412136  1
  Al  Al46  1  0.416332  0.935766  0.372538  1
  Al  Al47  1  0.243380  0.523575  0.414378  1
  Al  Al48  1  0.895958  0.520052  0.413610  1
  Al  Al49  1  1.077180  0.130387  0.389291  1
  Al  Al50  1  0.710978  0.137062  0.385434  1
  Al  Al51  1  0.495910  0.708857  0.426146  1
  Al  Al52  1  0.366677  0.140926  0.386461  1
  Al  Al53  1  0.170600  0.717399  0.432467  1
  Al  Al54  1  0.830445  0.710593  0.427230  1
  Al  Al55  1  0.861111  1.082856  0.410238  1
  Al  Al56  1  0.519007  1.087534  0.412534  1
  Al  Al57  1  0.313360  0.655367  0.455163  1
  Al  Al58  1  0.229381  0.168786  0.435328  1
  Al  Al59  1  0.959217  0.639486  0.454142  1
  Al  Al60  1  0.634944  0.648377  0.453472  1
  Al  Al61  1  0.696273  1.099220  0.460260  1
  Al  Al62  1  0.371246  1.097859  0.459706  1
  Al  Al63  1  1.091913  0.555808  0.478239  1
  Al  Al64  1  1.024599  0.103407  0.462037  1
  Al  Al65  1  0.752028  0.548783  0.479021  1
  Al  Al66  1  0.423778  0.549445  0.478983  1
  Al  Al67  1  0.477705  0.986777  0.486979  1
  Al  Al68  1  0.148336  0.999961  0.487811  1
  Al  Al69  1  0.868402  0.439413  0.502123  1
  Al  Al70  1  0.808203  0.991738  0.487433  1
  Al  Al71  1  0.532852  0.435401  0.502888  1
  Al  Al72  1  0.196270  0.431637  0.501200  1
  Al  Al73  1  0.245169  0.860478  0.512787  1
  Al  Al74  1  0.911577  0.862609  0.511431  1
  Al  Al75  1  0.626374  0.289622  0.522747  1
  Al  Al76  1  0.577721  0.857854  0.511379  1
  Al  Al77  1  0.292478  0.283136  0.522168  1
  Al  Al78  1  0.951144  0.283423  0.522523  1
  Al  Al79  1  1.005094  0.711247  0.537211  1
  Al  Al80  1  0.669317  0.711718  0.537178  1
  Al  Al81  1  0.378099  0.124793  0.545642  1
  Al  Al82  1  0.331262  0.703494  0.538857  1
  Al  Al83  1  1.036578  0.115815  0.547361  1
  Al  Al84  1  0.706798  0.125765  0.546288  1
  Al  Al85  1  0.749095  0.540806  0.564165  1
  Al  Al86  1  0.397857  0.532615  0.564190  1
  Al  Al87  1  1.124855  0.959316  0.572191  1
  Al  Al88  1  1.092276  0.537153  0.564077  1
  Al  Al89  1  0.788598  0.956234  0.571394  1
  Al  Al90  1  0.466431  0.970690  0.570807  1
  Al  Al91  1  0.493235  0.374364  0.585656  1
  Al  Al92  1  0.155394  0.354635  0.584481  1
  Al  Al93  1  0.865400  0.785235  0.594551  1
  Al  Al94  1  0.834941  0.377197  0.585403  1
  Al  Al95  1  0.563060  0.821738  0.597101  1
  Al  Al96  1  0.214722  0.822722  0.597847  1
  Al  Al97  1  0.248176  0.208147  0.606074  1
  Al  Al98  1  0.923795  0.225704  0.606731  1
  Al  Al99  1  0.806805  0.954127  0.616798  1
  Al  Al100  1  0.597304  0.237150  0.606439  1
  Al  Al101  1  0.457660  0.961842  0.615205  1
  Al  Al102  1  1.083661  0.940563  0.617417  1
  Fe  Fe103  1  0.269984  0.274154  0.234088  1
  Fe  Fe104  1  0.945565  0.287418  0.229279  1
  Fe  Fe105  1  0.887781  0.830254  0.226262  1
  Fe  Fe106  1  0.607177  0.272002  0.234072  1
  Fe  Fe107  1  0.543889  0.832442  0.225112  1
  Fe  Fe108  1  0.228623  0.855779  0.219213  1
  Fe  Fe109  1  1.055296  0.180313  0.254695  1
  Fe  Fe110  1  0.730543  0.182654  0.256043  1
  Fe  Fe111  1  0.662038  0.724992  0.243871  1
  Fe  Fe112  1  0.386622  0.168513  0.257723  1
  Fe  Fe113  1  0.327608  0.727163  0.247367  1
  Fe  Fe114  1  1.004655  0.728311  0.248007  1
  Fe  Fe115  1  0.836891  1.067369  0.283060  1
  Fe  Fe116  1  0.515264  1.083469  0.277921  1
  Fe  Fe117  1  0.452759  0.630928  0.264898  1
  Fe  Fe118  1  0.174121  1.081331  0.277278  1
  Fe  Fe119  1  1.114385  0.619761  0.270387  1
  Fe  Fe120  1  0.782466  0.630680  0.264546  1
  Fe  Fe121  1  0.613919  0.952043  0.306266  1
  Fe  Fe122  1  0.292335  0.974969  0.301597  1
  Fe  Fe123  1  0.234080  0.523045  0.289440  1
  Fe  Fe124  1  0.945859  0.952001  0.307452  1
  Fe  Fe125  1  0.897410  0.521958  0.288700  1
  Fe  Fe126  1  0.565197  0.521377  0.289121  1
  Fe  Fe127  1  0.392020  0.846598  0.331019  1
  Fe  Fe128  1  1.066665  0.846920  0.331852  1
  Fe  Fe129  1  1.013800  0.415821  0.312805  1
  Fe  Fe130  1  0.728165  0.849943  0.327885  1
  Fe  Fe131  1  0.673072  0.395770  0.318332  1
  Fe  Fe132  1  0.337571  0.397439  0.318131  1
  Fe  Fe133  1  0.180121  0.743106  0.354865  1
  Fe  Fe134  1  0.842192  0.750238  0.348343  1
  Fe  Fe135  1  0.787646  0.288387  0.340826  1
  Fe  Fe136  1  0.516749  0.746265  0.348315  1
  Fe  Fe137  1  0.456547  0.295053  0.339850  1
  Fe  Fe138  1  1.119411  0.294254  0.339308  1
  Fe  Fe139  1  0.957751  0.661681  0.372943  1
  Fe  Fe140  1  0.637420  0.661958  0.372691  1
  Fe  Fe141  1  0.574666  0.205712  0.362159  1
  Fe  Fe142  1  0.318687  0.660221  0.373532  1
  Fe  Fe143  1  0.248242  0.209824  0.359634  1
  Fe  Fe144  1  0.924118  0.195835  0.366511  1
  Fe  Fe145  1  0.905779  0.851671  0.387427  1
  Fe  Fe146  1  0.560683  0.854147  0.386701  1
  Fe  Fe147  1  0.505763  0.391293  0.377256  1
  Fe  Fe148  1  1.112387  0.608383  0.393015  1
  Fe  Fe149  1  0.168062  0.388728  0.378265  1
  Fe  Fe150  1  0.844802  0.396950  0.377077  1
  Fe  Fe151  1  0.712803  0.808192  0.408601  1
  Fe  Fe152  1  0.365049  0.802147  0.409403  1
  Fe  Fe153  1  0.315301  0.338877  0.400267  1
  Fe  Fe154  1  1.045824  0.791716  0.410413  1
  Fe  Fe155  1  0.978371  0.346442  0.400053  1
  Fe  Fe156  1  0.653929  0.346001  0.399140  1
  Fe  Fe157  1  0.633855  0.970746  0.423495  1
  Fe  Fe158  1  0.279530  0.974629  0.420421  1
  Fe  Fe159  1  1.092097  0.264328  0.424380  1
  Fe  Fe160  1  0.986211  0.975514  0.424686  1
  Fe  Fe161  1  0.772206  0.253655  0.423518  1
  Fe  Fe162  1  0.459925  0.268833  0.423729  1
  Fe  Fe163  1  0.438144  0.919836  0.446190  1
  Fe  Fe164  1  1.105103  0.905355  0.449275  1
  Fe  Fe165  1  1.033369  0.452366  0.438122  1
  Fe  Fe166  1  0.779474  0.921931  0.446312  1
  Fe  Fe167  1  0.696746  0.444659  0.439040  1
  Fe  Fe168  1  0.373755  0.448226  0.438671  1
  Fe  Fe169  1  0.234147  0.829112  0.470604  1
  Fe  Fe170  1  0.888613  0.820238  0.468300  1
  Fe  Fe171  1  0.831374  0.373649  0.461190  1
  Fe  Fe172  1  0.560438  0.822036  0.467600  1
  Fe  Fe173  1  0.497925  0.374383  0.461971  1
  Fe  Fe174  1  0.172771  0.384966  0.459767  1
  Fe  Fe175  1  1.010056  0.723422  0.494588  1
  Fe  Fe176  1  0.672410  0.715199  0.495018  1
  Fe  Fe177  1  0.611716  0.263131  0.479322  1
  Fe  Fe178  1  0.339302  0.713938  0.496779  1
  Fe  Fe179  1  0.276137  0.265660  0.478517  1
  Fe  Fe180  1  0.949398  0.270139  0.479085  1
  Fe  Fe181  1  0.772425  0.580710  0.521670  1
  Fe  Fe182  1  0.434508  0.575901  0.521831  1
  Fe  Fe183  1  0.390851  0.147136  0.502529  1
  Fe  Fe184  1  1.103879  0.576237  0.521462  1
  Fe  Fe185  1  1.054559  0.149875  0.505316  1
  Fe  Fe186  1  0.720612  0.149695  0.503084  1
  Fe  Fe187  1  0.523070  0.425480  0.544673  1
  Fe  Fe188  1  0.176166  0.394368  0.542222  1
  Fe  Fe189  1  0.145349  0.995578  0.530004  1
  Fe  Fe190  1  0.862375  0.426741  0.544328  1
  Fe  Fe191  1  0.810267  0.996839  0.529664  1
  Fe  Fe192  1  0.478251  0.992571  0.529039  1
  Fe  Fe193  1  0.266136  0.238564  0.563792  1
  Fe  Fe194  1  0.929761  0.240226  0.564143  1
  Fe  Fe195  1  0.897138  0.834000  0.553620  1
  Fe  Fe196  1  0.603679  0.251616  0.564241  1
  Fe  Fe197  1  0.562679  0.835802  0.554047  1
  Fe  Fe198  1  0.233345  0.838110  0.554998  1
  Fe  Fe199  1  1.012188  1.074682  0.589090  1
  Fe  Fe200  1  0.691375  1.092305  0.588862  1
  Fe  Fe201  1  0.636423  0.667560  0.577934  1
  Fe  Fe202  1  0.361068  1.091246  0.588106  1
  Fe  Fe203  1  0.330018  0.703893  0.581388  1
  Fe  Fe204  1  0.987539  0.672950  0.578470  1
