# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57862526
_cell_length_b   13.63991604
_cell_length_c   50.56935246
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.89692684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al117 Fe117'
_cell_volume   7044.69188694
_cell_formula_units_Z   117
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  0.638717  0.937002  0.238167  1
  Al  Al2  1  0.157988  0.267196  0.262714  1
  Al  Al3  1  0.879424  0.931405  0.256121  1
  Al  Al4  1  0.367293  0.783112  0.256306  1
  Al  Al5  1  0.723680  0.436915  0.253097  1
  Al  Al6  1  0.017446  0.126620  0.253025  1
  Al  Al7  1  0.430665  0.114426  0.244991  1
  Al  Al8  1  0.566023  0.617888  0.245956  1
  Al  Al9  1  0.667761  0.101751  0.264051  1
  Al  Al10  1  0.612507  0.765914  0.273527  1
  Al  Al11  1  0.945771  0.423019  0.275203  1
  Al  Al12  1  0.846749  0.737996  0.291328  1
  Al  Al13  1  0.188352  0.746027  0.286862  1
  Al  Al14  1  0.542860  0.409167  0.283837  1
  Al  Al15  1  0.883092  1.077957  0.289383  1
  Al  Al16  1  0.254802  1.075409  0.275585  1
  Al  Al17  1  0.301672  0.440177  0.265146  1
  Al  Al18  1  0.491100  1.069587  0.296557  1
  Al  Al19  1  0.439768  0.719384  0.306063  1
  Al  Al20  1  0.768308  0.389620  0.306895  1
  Al  Al21  1  0.667751  0.700615  0.325605  1
  Al  Al22  1  0.042305  0.704938  0.321880  1
  Al  Al23  1  0.386589  0.372838  0.319054  1
  Al  Al24  1  0.712921  1.043959  0.319805  1
  Al  Al25  1  0.101203  1.056123  0.311313  1
  Al  Al26  1  0.159830  0.396594  0.300708  1
  Al  Al27  1  0.328951  1.030435  0.329939  1
  Al  Al28  1  0.272853  0.686630  0.340053  1
  Al  Al29  1  0.606759  0.352256  0.340312  1
  Al  Al30  1  0.501192  0.662054  0.359764  1
  Al  Al31  1  0.872817  0.671928  0.353049  1
  Al  Al32  1  0.212414  0.336800  0.351613  1
  Al  Al33  1  0.547301  1.005492  0.351900  1
  Al  Al34  1  0.934008  1.018803  0.342073  1
  Al  Al35  1  0.985781  0.365861  0.330586  1
  Al  Al36  1  0.161342  0.997145  0.362918  1
  Al  Al37  1  0.100119  0.651034  0.373435  1
  Al  Al38  1  0.433667  0.316966  0.372603  1
  Al  Al39  1  0.326752  0.624517  0.391012  1
  Al  Al40  1  0.710817  0.633531  0.385548  1
  Al  Al41  1  0.047590  0.302907  0.385283  1
  Al  Al42  1  0.383284  0.965573  0.384339  1
  Al  Al43  1  0.765873  0.982498  0.373573  1
  Al  Al44  1  0.825070  0.331031  0.363339  1
  Al  Al45  1  0.989077  0.958409  0.393092  1
  Al  Al46  1  0.939289  0.614345  0.406871  1
  Al  Al47  1  0.274185  0.279131  0.406402  1
  Al  Al48  1  0.175465  0.588810  0.427796  1
  Al  Al49  1  0.529393  0.598193  0.417715  1
  Al  Al50  1  0.863198  0.268678  0.417940  1
  Al  Al51  1  0.200548  0.932976  0.417275  1
  Al  Al52  1  0.605875  0.945548  0.406338  1
  Al  Al53  1  0.653915  0.291123  0.392807  1
  Al  Al54  1  0.837064  0.922713  0.428630  1
  Al  Al55  1  0.754765  0.589129  0.439802  1
  Al  Al56  1  0.088992  0.255652  0.439542  1
  Al  Al57  1  0.901358  0.681818  0.489152  1
  Al  Al58  1  0.319974  0.679809  0.477297  1
  Al  Al59  1  0.650101  0.349710  0.478142  1
  Al  Al60  1  0.982813  1.016608  0.478087  1
  Al  Al61  1  0.425616  0.917226  0.438684  1
  Al  Al62  1  0.504060  0.254595  0.428354  1
  Al  Al63  1  0.569554  1.014710  0.488704  1
  Al  Al64  1  0.543854  0.669377  0.499786  1
  Al  Al65  1  0.872952  0.338230  0.500321  1
  Al  Al66  1  0.750604  0.647041  0.525436  1
  Al  Al67  1  0.134240  0.655742  0.510521  1
  Al  Al68  1  0.468119  0.323203  0.510500  1
  Al  Al69  1  0.799677  0.990519  0.510757  1
  Al  Al70  1  0.207733  1.001549  0.499591  1
  Al  Al71  1  0.234866  0.347816  0.488596  1
  Al  Al72  1  0.418508  0.978577  0.524080  1
  Al  Al73  1  0.361234  0.634231  0.532123  1
  Al  Al74  1  0.691700  0.303498  0.532816  1
  Al  Al75  1  0.578649  0.608051  0.555569  1
  Al  Al76  1  0.972989  0.619588  0.544511  1
  Al  Al77  1  0.307950  0.286635  0.543427  1
  Al  Al78  1  0.639776  0.953541  0.544094  1
  Al  Al79  1  0.023772  0.967758  0.532446  1
  Al  Al80  1  0.083289  0.312954  0.524659  1
  Al  Al81  1  0.247410  0.938629  0.553788  1
  Al  Al82  1  0.197256  0.596848  0.564875  1
  Al  Al83  1  0.527988  0.264065  0.564920  1
  Al  Al84  1  0.413928  0.571711  0.587992  1
  Al  Al85  1  0.798937  0.585129  0.577917  1
  Al  Al86  1  0.138828  0.252515  0.575508  1
  Al  Al87  1  0.470893  0.917366  0.576076  1
  Al  Al88  1  0.858168  0.930741  0.565699  1
  Al  Al89  1  0.910540  0.274741  0.555145  1
  Al  Al90  1  0.081234  0.906173  0.586352  1
  Al  Al91  1  0.029424  0.563119  0.597429  1
  Al  Al92  1  0.362843  0.226107  0.596756  1
  Al  Al93  1  0.247714  0.538277  0.620525  1
  Al  Al94  1  0.626104  0.549154  0.611909  1
  Al  Al95  1  0.970937  0.217465  0.607051  1
  Al  Al96  1  0.304597  0.881378  0.607715  1
  Al  Al97  1  0.688148  0.897026  0.598998  1
  Al  Al98  1  0.743598  0.238059  0.587904  1
  Al  Al99  1  0.914227  0.872698  0.619227  1
  Al  Al100  1  0.862506  0.529078  0.629348  1
  Al  Al101  1  0.195533  0.189154  0.626961  1
  Al  Al102  1  0.199940  0.310590  0.664986  1
  Al  Al103  1  0.462733  0.493959  0.645167  1
  Al  Al104  1  0.815136  0.182662  0.640709  1
  Al  Al105  1  0.137999  0.853016  0.640045  1
  Al  Al106  1  0.519451  0.860135  0.631744  1
  Al  Al107  1  0.577583  0.201163  0.621161  1
  Al  Al108  1  0.744824  0.841039  0.652415  1
  Al  Al109  1  0.704330  0.483130  0.662375  1
  Al  Al110  1  0.048584  0.149661  0.662397  1
  Al  Al111  1  0.081841  0.499938  0.653202  1
  Al  Al112  1  0.437020  0.324000  0.679794  1
  Al  Al113  1  0.643112  0.151383  0.673395  1
  Al  Al114  1  0.973744  0.816127  0.672674  1
  Al  Al115  1  0.351273  0.830386  0.664961  1
  Al  Al116  1  0.411140  0.156503  0.653713  1
  Al  Al117  1  0.500313  0.646698  0.670931  1
  Fe  Fe118  1  0.643606  0.567849  0.292311  1
  Fe  Fe119  1  0.982806  0.237141  0.295010  1
  Fe  Fe120  1  0.046448  0.577578  0.284106  1
  Fe  Fe121  1  0.394200  0.592754  0.275545  1
  Fe  Fe122  1  0.766656  0.255745  0.272846  1
  Fe  Fe123  1  0.100311  0.940395  0.273481  1
  Fe  Fe124  1  0.454887  0.935693  0.266952  1
  Fe  Fe125  1  0.378219  0.249878  0.282941  1
  Fe  Fe126  1  0.695346  0.920103  0.286271  1
  Fe  Fe127  1  0.481438  0.532784  0.324503  1
  Fe  Fe128  1  0.815558  0.204912  0.326710  1
  Fe  Fe129  1  0.871343  0.549966  0.314158  1
  Fe  Fe130  1  0.250126  0.554333  0.307879  1
  Fe  Fe131  1  0.597729  0.224374  0.304305  1
  Fe  Fe132  1  0.931318  0.891947  0.304964  1
  Fe  Fe133  1  0.301409  0.896524  0.297894  1
  Fe  Fe134  1  0.207696  0.209821  0.314107  1
  Fe  Fe135  1  0.529375  0.881771  0.315080  1
  Fe  Fe136  1  0.310471  0.497310  0.356788  1
  Fe  Fe137  1  0.646339  0.165604  0.357553  1
  Fe  Fe138  1  0.707232  0.514312  0.346032  1
  Fe  Fe139  1  0.082469  0.521646  0.338470  1
  Fe  Fe140  1  0.426638  0.189066  0.336029  1
  Fe  Fe141  1  0.762289  0.854982  0.335170  1
  Fe  Fe142  1  0.138168  0.867534  0.327938  1
  Fe  Fe143  1  0.036457  0.181652  0.348242  1
  Fe  Fe144  1  0.368482  0.843943  0.346952  1
  Fe  Fe145  1  0.150730  0.464244  0.390255  1
  Fe  Fe146  1  0.485273  0.131312  0.390163  1
  Fe  Fe147  1  0.537578  0.478002  0.377936  1
  Fe  Fe148  1  0.922035  0.487724  0.369947  1
  Fe  Fe149  1  0.262543  0.153422  0.368779  1
  Fe  Fe150  1  0.600123  0.818127  0.367407  1
  Fe  Fe151  1  0.973339  0.831590  0.358770  1
  Fe  Fe152  1  0.866729  0.144825  0.379538  1
  Fe  Fe153  1  0.199821  0.810561  0.378846  1
  Fe  Fe154  1  0.972706  0.431340  0.419662  1
  Fe  Fe155  1  0.309972  1.094380  0.419070  1
  Fe  Fe156  1  0.378249  0.441617  0.411418  1
  Fe  Fe157  1  0.752723  0.455153  0.401213  1
  Fe  Fe158  1  0.088579  0.122627  0.400906  1
  Fe  Fe159  1  0.427908  0.784132  0.399028  1
  Fe  Fe160  1  0.815577  0.798041  0.391048  1
  Fe  Fe161  1  0.707461  0.107676  0.412340  1
  Fe  Fe162  1  0.042091  0.775272  0.412631  1
  Fe  Fe163  1  0.831374  0.401259  0.453372  1
  Fe  Fe164  1  0.164120  1.066646  0.452675  1
  Fe  Fe165  1  0.191915  0.405960  0.441233  1
  Fe  Fe166  1  0.606509  0.406541  0.431102  1
  Fe  Fe167  1  0.938539  1.076125  0.431063  1
  Fe  Fe168  1  0.280331  0.739451  0.430012  1
  Fe  Fe169  1  0.640982  0.763735  0.419588  1
  Fe  Fe170  1  0.525152  1.070725  0.441566  1
  Fe  Fe171  1  0.857540  0.739410  0.442014  1
  Fe  Fe172  1  0.574802  0.536828  0.464515  1
  Fe  Fe173  1  0.908286  0.204955  0.464805  1
  Fe  Fe174  1  0.991885  0.546533  0.455709  1
  Fe  Fe175  1  0.415737  0.391089  0.461316  1
  Fe  Fe176  1  0.749032  1.059313  0.461653  1
  Fe  Fe177  1  0.083804  0.723795  0.461447  1
  Fe  Fe178  1  0.501394  0.730926  0.452825  1
  Fe  Fe179  1  0.324169  0.210875  0.455495  1
  Fe  Fe180  1  0.658348  0.878367  0.455879  1
  Fe  Fe181  1  0.433575  0.505594  0.497712  1
  Fe  Fe182  1  0.764833  0.174544  0.498166  1
  Fe  Fe183  1  0.796957  0.530950  0.486982  1
  Fe  Fe184  1  0.216456  0.530662  0.475247  1
  Fe  Fe185  1  0.549209  0.197883  0.475374  1
  Fe  Fe186  1  0.882472  0.864805  0.475793  1
  Fe  Fe187  1  0.243933  0.868119  0.464099  1
  Fe  Fe188  1  0.132948  0.194946  0.486559  1
  Fe  Fe189  1  0.468426  0.861602  0.486040  1
  Fe  Fe190  1  0.257728  0.471613  0.526395  1
  Fe  Fe191  1  0.589436  0.138615  0.526674  1
  Fe  Fe192  1  0.650244  0.483184  0.517363  1
  Fe  Fe193  1  0.030448  0.495728  0.505175  1
  Fe  Fe194  1  0.366324  0.161995  0.504549  1
  Fe  Fe195  1  0.697938  0.828976  0.505339  1
  Fe  Fe196  1  0.099179  0.839694  0.497790  1
  Fe  Fe197  1  0.983965  0.148919  0.517003  1
  Fe  Fe198  1  0.320576  0.813181  0.515965  1
  Fe  Fe199  1  0.099491  0.439181  0.559269  1
  Fe  Fe200  1  0.429835  0.104236  0.559054  1
  Fe  Fe201  1  0.478342  0.449435  0.548683  1
  Fe  Fe202  1  0.871375  0.460994  0.539134  1
  Fe  Fe203  1  0.207825  0.125953  0.537713  1
  Fe  Fe204  1  0.538867  0.792716  0.538416  1
  Fe  Fe205  1  0.921590  0.805019  0.527205  1
  Fe  Fe206  1  0.810666  0.116051  0.548684  1
  Fe  Fe207  1  0.149404  0.781495  0.547636  1
  Fe  Fe208  1  0.935344  0.403392  0.590204  1
  Fe  Fe209  1  0.262200  1.065662  0.589472  1
  Fe  Fe210  1  0.315737  0.413141  0.581036  1
  Fe  Fe211  1  0.700988  0.426188  0.571032  1
  Fe  Fe212  1  0.038498  1.091503  0.569059  1
  Fe  Fe213  1  0.371051  0.756543  0.569694  1
  Fe  Fe214  1  0.759518  0.772543  0.560825  1
  Fe  Fe215  1  0.646232  1.080537  0.581286  1
  Fe  Fe216  1  0.987906  0.748086  0.580027  1
  Fe  Fe217  1  0.769308  0.370636  0.620281  1
  Fe  Fe218  1  0.091823  1.035787  0.620983  1
  Fe  Fe219  1  0.148486  0.378451  0.613184  1
  Fe  Fe220  1  0.536758  0.387221  0.602759  1
  Fe  Fe221  1  0.871243  1.057212  0.601610  1
  Fe  Fe222  1  0.205256  0.723473  0.601495  1
  Fe  Fe223  1  0.589962  0.734717  0.592640  1
  Fe  Fe224  1  0.477073  1.044425  0.612658  1
  Fe  Fe225  1  0.824878  0.716634  0.611373  1
  Fe  Fe226  1  0.622831  0.327645  0.651624  1
  Fe  Fe227  1  0.931940  1.000750  0.653843  1
  Fe  Fe228  1  0.978249  0.341101  0.643474  1
  Fe  Fe229  1  0.368726  0.346544  0.632681  1
  Fe  Fe230  1  0.707541  1.025027  0.634108  1
  Fe  Fe231  1  0.041954  0.690012  0.633650  1
  Fe  Fe232  1  0.420407  0.700604  0.624554  1
  Fe  Fe233  1  0.303891  1.008916  0.643595  1
  Fe  Fe234  1  0.669233  0.680793  0.641965  1
