# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81504772
_cell_length_b   20.14947894
_cell_length_c   48.88533284
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe180 C60'
_cell_volume   4742.88933607
_cell_formula_units_Z   60
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
  Fe  Fe1  1  0.181541  0.068788  0.296967  1
  Fe  Fe2  1  0.185321  0.398263  0.328063  1
  Fe  Fe3  1  0.166130  0.715468  0.356023  1
  Fe  Fe4  1  0.665536  0.888963  0.337977  1
  Fe  Fe5  1  0.679138  0.206279  0.369274  1
  Fe  Fe6  1  0.659045  0.571383  0.307124  1
  Fe  Fe7  1  0.314969  0.054524  0.343698  1
  Fe  Fe8  1  0.310526  0.416519  0.282232  1
  Fe  Fe9  1  0.327290  0.741161  0.309690  1
  Fe  Fe10  1  0.833152  0.919664  0.292330  1
  Fe  Fe11  1  0.830484  0.231420  0.323671  1
  Fe  Fe12  1  0.824981  0.548049  0.353361  1
  Fe  Fe13  1  0.657779  0.983953  0.366317  1
  Fe  Fe14  1  0.657281  0.346408  0.307549  1
  Fe  Fe15  1  0.660632  0.668107  0.334957  1
  Fe  Fe16  1  0.143437  0.934589  0.360256  1
  Fe  Fe17  1  0.167936  0.303592  0.302416  1
  Fe  Fe18  1  0.146586  0.619403  0.330084  1
  Fe  Fe19  1  0.835293  0.119490  0.333826  1
  Fe  Fe20  1  0.836504  0.436616  0.361736  1
  Fe  Fe21  1  0.802444  0.805599  0.303155  1
  Fe  Fe22  1  0.278368  0.855103  0.296710  1
  Fe  Fe23  1  0.333761  0.166531  0.336326  1
  Fe  Fe24  1  0.321061  0.484924  0.362103  1
  Fe  Fe25  1  0.334170  0.960906  0.316461  1
  Fe  Fe26  1  0.347346  0.278616  0.346129  1
  Fe  Fe27  1  0.335057  0.640852  0.285992  1
  Fe  Fe28  1  0.829547  0.009261  0.322800  1
  Fe  Fe29  1  0.838839  0.325313  0.350994  1
  Fe  Fe30  1  0.840778  0.691724  0.289649  1
  Fe  Fe31  1  0.205481  0.826466  0.343923  1
  Fe  Fe32  1  0.160376  0.187194  0.292175  1
  Fe  Fe33  1  0.199600  0.508410  0.314984  1
  Fe  Fe34  1  0.663798  0.142380  0.288759  1
  Fe  Fe35  1  0.675462  0.461427  0.318375  1
  Fe  Fe36  1  0.693003  0.778594  0.349041  1
  Fe  Fe37  1  0.183398  0.029363  0.387604  1
  Fe  Fe38  1  0.170340  0.347572  0.416942  1
  Fe  Fe39  1  0.168802  0.663634  0.447088  1
  Fe  Fe40  1  0.668656  0.838758  0.428670  1
  Fe  Fe41  1  0.672502  0.156043  0.458863  1
  Fe  Fe42  1  0.669342  0.523136  0.398512  1
  Fe  Fe43  1  0.323620  0.004856  0.432081  1
  Fe  Fe44  1  0.319957  0.373123  0.372118  1
  Fe  Fe45  1  0.325524  0.689407  0.401676  1
  Fe  Fe46  1  0.824318  0.863533  0.383333  1
  Fe  Fe47  1  0.819676  0.182080  0.413759  1
  Fe  Fe48  1  0.826112  0.496986  0.443887  1
  Fe  Fe49  1  0.654842  0.933315  0.455521  1
  Fe  Fe50  1  0.655118  0.300058  0.395443  1
  Fe  Fe51  1  0.652445  0.617676  0.425244  1
  Fe  Fe52  1  0.151562  0.885189  0.450323  1
  Fe  Fe53  1  0.155790  0.254156  0.390073  1
  Fe  Fe54  1  0.155626  0.568987  0.420178  1
  Fe  Fe55  1  0.835831  0.068738  0.421533  1
  Fe  Fe56  1  0.831743  0.385302  0.451969  1
  Fe  Fe57  1  0.801062  0.752844  0.394521  1
  Fe  Fe58  1  0.299914  0.800273  0.390454  1
  Fe  Fe59  1  0.335179  0.117124  0.423694  1
  Fe  Fe60  1  0.321365  0.433581  0.452637  1
  Fe  Fe61  1  0.342892  0.910835  0.405244  1
  Fe  Fe62  1  0.336434  0.228746  0.434521  1
  Fe  Fe63  1  0.341261  0.594415  0.374915  1
  Fe  Fe64  1  0.838822  0.958473  0.410521  1
  Fe  Fe65  1  0.835922  0.274805  0.440780  1
  Fe  Fe66  1  0.838318  0.643133  0.380122  1
  Fe  Fe67  1  0.186914  0.774820  0.436233  1
  Fe  Fe68  1  0.149941  0.143540  0.379918  1
  Fe  Fe69  1  0.171651  0.459432  0.407610  1
  Fe  Fe70  1  0.659378  0.093776  0.377121  1
  Fe  Fe71  1  0.656708  0.411596  0.406296  1
  Fe  Fe72  1  0.688175  0.727368  0.439676  1
  Fe  Fe73  1  0.166080  0.979869  0.477081  1
  Fe  Fe74  1  0.166265  0.295044  0.507323  1
  Fe  Fe75  1  0.169835  0.611337  0.537586  1
  Fe  Fe76  1  0.668825  0.787102  0.519162  1
  Fe  Fe77  1  0.663582  0.102872  0.549604  1
  Fe  Fe78  1  0.667624  0.470435  0.489254  1
  Fe  Fe79  1  0.327216  0.954093  0.522291  1
  Fe  Fe80  1  0.331252  0.321657  0.461941  1
  Fe  Fe81  1  0.326024  0.637427  0.492382  1
  Fe  Fe82  1  0.825006  0.813192  0.473959  1
  Fe  Fe83  1  0.828571  0.129485  0.504222  1
  Fe  Fe84  1  0.828777  0.444658  0.534467  1
  Fe  Fe85  1  0.658061  0.881457  0.546282  1
  Fe  Fe86  1  0.668658  0.248218  0.486909  1
  Fe  Fe87  1  0.653494  0.565047  0.515911  1
  Fe  Fe88  1  0.153134  0.833097  0.540985  1
  Fe  Fe89  1  0.167983  0.203056  0.479058  1
  Fe  Fe90  1  0.158832  0.516857  0.510594  1
  Fe  Fe91  1  0.819966  0.017057  0.513341  1
  Fe  Fe92  1  0.825352  0.332809  0.543618  1
  Fe  Fe93  1  0.809358  0.701314  0.484779  1
  Fe  Fe94  1  0.309224  0.749096  0.481623  1
  Fe  Fe95  1  0.321115  0.065845  0.513175  1
  Fe  Fe96  1  0.332633  0.381504  0.544668  1
  Fe  Fe97  1  0.341341  0.859482  0.495633  1
  Fe  Fe98  1  0.326174  0.176311  0.524636  1
  Fe  Fe99  1  0.336774  0.543071  0.465263  1
  Fe  Fe100  1  0.836001  0.907671  0.500952  1
  Fe  Fe101  1  0.826857  0.221473  0.532487  1
  Fe  Fe102  1  0.841702  0.591432  0.470560  1
  Fe  Fe103  1  0.185477  0.723214  0.526766  1
  Fe  Fe104  1  0.169483  0.091720  0.467927  1
  Fe  Fe105  1  0.174866  0.407472  0.498205  1
  Fe  Fe106  1  0.662206  0.043025  0.466877  1
  Fe  Fe107  1  0.673720  0.358684  0.498371  1
  Fe  Fe108  1  0.685612  0.675433  0.529922  1
  Fe  Fe109  1  0.168729  0.927542  0.567658  1
  Fe  Fe110  1  0.175164  0.242449  0.597785  1
  Fe  Fe111  1  0.170525  0.560996  0.628212  1
  Fe  Fe112  1  0.669376  0.735126  0.609862  1
  Fe  Fe113  1  0.674882  0.051405  0.639427  1
  Fe  Fe114  1  0.671255  0.419676  0.579460  1
  Fe  Fe115  1  0.325497  0.901392  0.613033  1
  Fe  Fe116  1  0.322332  0.268486  0.552682  1
  Fe  Fe117  1  0.326184  0.585771  0.582875  1
  Fe  Fe118  1  0.826067  0.760893  0.564460  1
  Fe  Fe119  1  0.824494  0.076957  0.594603  1
  Fe  Fe120  1  0.811561  0.395161  0.623950  1
  Fe  Fe121  1  0.653578  0.830114  0.636630  1
  Fe  Fe122  1  0.658392  0.195784  0.577023  1
  Fe  Fe123  1  0.651947  0.513694  0.606301  1
  Fe  Fe124  1  0.156525  0.781397  0.631423  1
  Fe  Fe125  1  0.158910  0.149723  0.570765  1
  Fe  Fe126  1  0.156053  0.466049  0.601026  1
  Fe  Fe127  1  0.823189  0.965097  0.603935  1
  Fe  Fe128  1  0.844897  0.280989  0.631627  1
  Fe  Fe129  1  0.807927  0.649708  0.575312  1
  Fe  Fe130  1  0.306667  0.697162  0.571869  1
  Fe  Fe131  1  0.338130  0.012933  0.605249  1
  Fe  Fe132  1  0.335466  0.330754  0.634423  1
  Fe  Fe133  1  0.342395  0.806853  0.586301  1
  Fe  Fe134  1  0.339721  0.124471  0.616103  1
  Fe  Fe135  1  0.339997  0.491214  0.556024  1
  Fe  Fe136  1  0.839211  0.855542  0.591366  1
  Fe  Fe137  1  0.839051  0.170374  0.621471  1
  Fe  Fe138  1  0.843275  0.539340  0.561222  1
  Fe  Fe139  1  0.193779  0.671682  0.617025  1
  Fe  Fe140  1  0.163088  0.039227  0.559576  1
  Fe  Fe141  1  0.159041  0.355794  0.590015  1
  Fe  Fe142  1  0.673468  0.990948  0.558908  1
  Fe  Fe143  1  0.659659  0.307406  0.587851  1
  Fe  Fe144  1  0.694923  0.624257  0.621090  1
  Fe  Fe145  1  0.169857  0.876480  0.658184  1
  Fe  Fe146  1  0.164358  0.193109  0.687873  1
  Fe  Fe147  1  0.161695  0.504865  0.719214  1
  Fe  Fe148  1  0.667561  0.683367  0.701854  1
  Fe  Fe149  1  0.684313  0.008010  0.729313  1
  Fe  Fe150  1  0.679873  0.370004  0.667846  1
  Fe  Fe151  1  0.335792  0.853146  0.704420  1
  Fe  Fe152  1  0.315703  0.218250  0.642270  1
  Fe  Fe153  1  0.329308  0.535566  0.673568  1
  Fe  Fe154  1  0.828784  0.709057  0.655528  1
  Fe  Fe155  1  0.809518  0.026265  0.683482  1
  Fe  Fe156  1  0.813306  0.355740  0.714578  1
  Fe  Fe157  1  0.659781  0.783677  0.725553  1
  Fe  Fe158  1  0.647495  0.145913  0.665415  1
  Fe  Fe159  1  0.660675  0.463623  0.695083  1
  Fe  Fe160  1  0.154074  0.732810  0.721901  1
  Fe  Fe161  1  0.155999  0.099216  0.660551  1
  Fe  Fe162  1  0.165315  0.415271  0.688749  1
  Fe  Fe163  1  0.795238  0.916118  0.696561  1
  Fe  Fe164  1  0.834468  0.237334  0.719369  1
  Fe  Fe165  1  0.789363  0.598063  0.667622  1
  Fe  Fe166  1  0.301850  0.645940  0.662503  1
  Fe  Fe167  1  0.319377  0.963101  0.693170  1
  Fe  Fe168  1  0.331047  0.282148  0.722786  1
  Fe  Fe169  1  0.334218  0.756419  0.676585  1
  Fe  Fe170  1  0.337559  0.078121  0.703996  1
  Fe  Fe171  1  0.337068  0.440575  0.645227  1
  Fe  Fe172  1  0.848252  0.805125  0.681461  1
  Fe  Fe173  1  0.826906  0.120937  0.709129  1
  Fe  Fe174  1  0.851405  0.489940  0.651289  1
  Fe  Fe175  1  0.192418  0.618922  0.708392  1
  Fe  Fe176  1  0.158334  0.987914  0.649809  1
  Fe  Fe177  1  0.159561  0.305031  0.677721  1
  Fe  Fe178  1  0.673775  0.939605  0.649442  1
  Fe  Fe179  1  0.661081  0.257998  0.675218  1
  Fe  Fe180  1  0.716477  0.569426  0.714835  1
  C  C181  1  0.547286  0.072016  0.312677  1
  C  C182  1  0.558686  0.389166  0.341349  1
  C  C183  1  0.539724  0.705284  0.369164  1
  C  C184  1  0.039428  0.900049  0.325042  1
  C  C185  1  0.051742  0.215014  0.355693  1
  C  C186  1  0.037484  0.581725  0.295565  1
  C  C187  1  0.942259  0.047057  0.357139  1
  C  C188  1  0.942630  0.412130  0.297400  1
  C  C189  1  0.955030  0.732354  0.323395  1
  C  C190  1  0.454775  0.931670  0.280948  1
  C  C191  1  0.449571  0.236727  0.312247  1
  C  C192  1  0.451216  0.557856  0.340226  1
  C  C193  1  0.556974  0.021984  0.401009  1
  C  C194  1  0.546237  0.339430  0.429634  1
  C  C195  1  0.543009  0.653550  0.460069  1
  C  C196  1  0.042888  0.848417  0.415632  1
  C  C197  1  0.045570  0.163892  0.445284  1
  C  C198  1  0.043974  0.532320  0.385563  1
  C  C199  1  0.948081  0.996786  0.444898  1
  C  C200  1  0.945496  0.364673  0.385242  1
  C  C201  1  0.951642  0.679394  0.414755  1
  C  C202  1  0.450008  0.874184  0.370473  1
  C  C203  1  0.445955  0.189285  0.400368  1
  C  C204  1  0.452113  0.506446  0.430765  1
  C  C205  1  0.541520  0.971135  0.489872  1
  C  C206  1  0.540252  0.286714  0.520617  1
  C  C207  1  0.544114  0.601676  0.550607  1
  C  C208  1  0.043132  0.797080  0.506200  1
  C  C209  1  0.039199  0.111143  0.536768  1
  C  C210  1  0.041885  0.479909  0.476197  1
  C  C211  1  0.952944  0.944620  0.535348  1
  C  C212  1  0.955635  0.313385  0.474777  1
  C  C213  1  0.951694  0.627449  0.505345  1
  C  C214  1  0.450719  0.822853  0.460938  1
  C  C215  1  0.454584  0.137814  0.490929  1
  C  C216  1  0.453297  0.453393  0.521673  1
  C  C217  1  0.542723  0.918083  0.580780  1
  C  C218  1  0.548884  0.235244  0.611177  1
  C  C219  1  0.544832  0.550345  0.641072  1
  C  C220  1  0.043138  0.745137  0.596786  1
  C  C221  1  0.049342  0.059856  0.626303  1
  C  C222  1  0.046727  0.427745  0.566643  1
  C  C223  1  0.950862  0.892209  0.625982  1
  C  C224  1  0.949264  0.260637  0.566261  1
  C  C225  1  0.951947  0.576112  0.595912  1
  C  C226  1  0.451798  0.770978  0.551477  1
  C  C227  1  0.448597  0.085099  0.581911  1
  C  C228  1  0.437701  0.402546  0.610535  1
  C  C229  1  0.543622  0.866673  0.671319  1
  C  C230  1  0.545271  0.187801  0.699298  1
  C  C231  1  0.540072  0.492858  0.730597  1
  C  C232  1  0.039741  0.692179  0.688140  1
  C  C233  1  0.052209  0.012399  0.714144  1
  C  C234  1  0.052505  0.377479  0.654393  1
  C  C235  1  0.957354  0.842804  0.715980  1
  C  C236  1  0.943099  0.209514  0.655851  1
  C  C237  1  0.955416  0.524480  0.686503  1
  C  C238  1  0.455014  0.719240  0.642389  1
  C  C239  1  0.436153  0.035362  0.670196  1
  C  C240  1  0.447549  0.352514  0.698868  1
