# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41071383
_cell_length_b   21.76120084
_cell_length_c   47.76706157
_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   4584.79862148
_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  0.095610  0.797561  0.265786  1
  Fe  Fe2  1  0.088504  0.438574  0.297007  1
  Fe  Fe3  1  0.081956  0.072814  0.327736  1
  Fe  Fe4  1  0.461056  0.889437  0.343095  1
  Fe  Fe5  1  0.453206  0.614643  0.280681  1
  Fe  Fe6  1  0.460339  0.255605  0.313619  1
  Fe  Fe7  1  0.587179  0.719267  0.346086  1
  Fe  Fe8  1  0.590424  0.433828  0.282377  1
  Fe  Fe9  1  0.580859  0.085474  0.315501  1
  Fe  Fe10  1  0.957288  0.902808  0.331193  1
  Fe  Fe11  1  0.962673  0.536370  0.361005  1
  Fe  Fe12  1  0.960713  0.256162  0.298983  1
  Fe  Fe13  1  0.268119  0.800271  0.325152  1
  Fe  Fe14  1  0.263558  0.434396  0.354826  1
  Fe  Fe15  1  0.262794  0.165903  0.296617  1
  Fe  Fe16  1  0.277360  0.887368  0.290521  1
  Fe  Fe17  1  0.283523  0.523485  0.319474  1
  Fe  Fe18  1  0.279533  0.157609  0.349588  1
  Fe  Fe19  1  0.766706  0.721578  0.288694  1
  Fe  Fe20  1  0.763667  0.356598  0.318420  1
  Fe  Fe21  1  0.762548  0.992001  0.348725  1
  Fe  Fe22  1  0.777833  0.999983  0.293125  1
  Fe  Fe23  1  0.777117  0.634792  0.323777  1
  Fe  Fe24  1  0.777025  0.268683  0.355247  1
  Fe  Fe25  1  0.779239  0.904005  0.273633  1
  Fe  Fe26  1  0.781665  0.539284  0.303669  1
  Fe  Fe27  1  0.780537  0.175022  0.333700  1
  Fe  Fe28  1  0.770327  0.817523  0.308793  1
  Fe  Fe29  1  0.765746  0.451455  0.338963  1
  Fe  Fe30  1  0.726678  0.175219  0.274699  1
  Fe  Fe31  1  0.275980  0.983009  0.310289  1
  Fe  Fe32  1  0.281009  0.617518  0.340103  1
  Fe  Fe33  1  0.272706  0.341871  0.282376  1
  Fe  Fe34  1  0.267122  0.705791  0.304809  1
  Fe  Fe35  1  0.264433  0.340671  0.334380  1
  Fe  Fe36  1  0.260916  0.069815  0.275085  1
  Fe  Fe37  1  0.085499  0.706292  0.358238  1
  Fe  Fe38  1  0.085097  0.340150  0.388071  1
  Fe  Fe39  1  0.084579  0.973850  0.418590  1
  Fe  Fe40  1  0.461867  0.790612  0.433843  1
  Fe  Fe41  1  0.462697  0.523100  0.373176  1
  Fe  Fe42  1  0.461383  0.156736  0.403683  1
  Fe  Fe43  1  0.585537  0.620644  0.436683  1
  Fe  Fe44  1  0.583811  0.354309  0.376283  1
  Fe  Fe45  1  0.583370  0.987071  0.406353  1
  Fe  Fe46  1  0.961619  0.803912  0.421621  1
  Fe  Fe47  1  0.962100  0.437722  0.451731  1
  Fe  Fe48  1  0.960401  0.169757  0.391457  1
  Fe  Fe49  1  0.266092  0.701650  0.415929  1
  Fe  Fe50  1  0.265139  0.335531  0.446138  1
  Fe  Fe51  1  0.263682  0.068006  0.385603  1
  Fe  Fe52  1  0.281163  0.791146  0.379765  1
  Fe  Fe53  1  0.281272  0.425093  0.409916  1
  Fe  Fe54  1  0.281172  0.058751  0.440207  1
  Fe  Fe55  1  0.766449  0.625437  0.379030  1
  Fe  Fe56  1  0.763579  0.259490  0.409209  1
  Fe  Fe57  1  0.765016  0.892977  0.439436  1
  Fe  Fe58  1  0.781460  0.901858  0.385009  1
  Fe  Fe59  1  0.782646  0.535659  0.415143  1
  Fe  Fe60  1  0.780761  0.169525  0.445537  1
  Fe  Fe61  1  0.780698  0.808466  0.363907  1
  Fe  Fe62  1  0.781622  0.442430  0.394053  1
  Fe  Fe63  1  0.781069  0.075957  0.424382  1
  Fe  Fe64  1  0.765394  0.718757  0.400145  1
  Fe  Fe65  1  0.765029  0.352688  0.430280  1
  Fe  Fe66  1  0.762122  0.084889  0.369789  1
  Fe  Fe67  1  0.281168  0.884724  0.400812  1
  Fe  Fe68  1  0.281733  0.518645  0.430904  1
  Fe  Fe69  1  0.279779  0.250565  0.371372  1
  Fe  Fe70  1  0.265978  0.608071  0.394866  1
  Fe  Fe71  1  0.265181  0.242261  0.424885  1
  Fe  Fe72  1  0.263928  0.974458  0.364474  1
  Fe  Fe73  1  0.085297  0.607483  0.448956  1
  Fe  Fe74  1  0.085079  0.241351  0.479055  1
  Fe  Fe75  1  0.085408  0.875091  0.509319  1
  Fe  Fe76  1  0.462359  0.691697  0.524534  1
  Fe  Fe77  1  0.461749  0.424499  0.463964  1
  Fe  Fe78  1  0.462177  0.058082  0.494298  1
  Fe  Fe79  1  0.585266  0.521953  0.527433  1
  Fe  Fe80  1  0.584656  0.254755  0.466863  1
  Fe  Fe81  1  0.584838  0.888370  0.497098  1
  Fe  Fe82  1  0.961936  0.705101  0.512342  1
  Fe  Fe83  1  0.961718  0.338969  0.542441  1
  Fe  Fe84  1  0.961607  0.071361  0.482078  1
  Fe  Fe85  1  0.265685  0.602808  0.506602  1
  Fe  Fe86  1  0.265682  0.236727  0.536786  1
  Fe  Fe87  1  0.265333  0.969208  0.476316  1
  Fe  Fe88  1  0.281426  0.692555  0.470392  1
  Fe  Fe89  1  0.281114  0.326446  0.500552  1
  Fe  Fe90  1  0.282113  0.960138  0.530865  1
  Fe  Fe91  1  0.765986  0.526610  0.469716  1
  Fe  Fe92  1  0.765352  0.160528  0.499896  1
  Fe  Fe93  1  0.765839  0.794227  0.530018  1
  Fe  Fe94  1  0.781370  0.803112  0.475756  1
  Fe  Fe95  1  0.781223  0.437000  0.505891  1
  Fe  Fe96  1  0.781617  0.070723  0.536187  1
  Fe  Fe97  1  0.781334  0.709726  0.454610  1
  Fe  Fe98  1  0.781330  0.343644  0.484795  1
  Fe  Fe99  1  0.781683  0.977244  0.515080  1
  Fe  Fe100  1  0.765901  0.620006  0.490845  1
  Fe  Fe101  1  0.765589  0.253898  0.521005  1
  Fe  Fe102  1  0.764902  0.986314  0.460532  1
  Fe  Fe103  1  0.281663  0.785924  0.491501  1
  Fe  Fe104  1  0.281029  0.419842  0.521681  1
  Fe  Fe105  1  0.281176  0.152225  0.461379  1
  Fe  Fe106  1  0.265792  0.509452  0.485505  1
  Fe  Fe107  1  0.265646  0.143340  0.515641  1
  Fe  Fe108  1  0.265398  0.875730  0.455210  1
  Fe  Fe109  1  0.084915  0.508730  0.539665  1
  Fe  Fe110  1  0.085396  0.142541  0.569776  1
  Fe  Fe111  1  0.086614  0.776696  0.599940  1
  Fe  Fe112  1  0.463204  0.592144  0.615114  1
  Fe  Fe113  1  0.461478  0.325808  0.554714  1
  Fe  Fe114  1  0.463645  0.959381  0.585044  1
  Fe  Fe115  1  0.584319  0.423353  0.618221  1
  Fe  Fe116  1  0.585148  0.155840  0.557554  1
  Fe  Fe117  1  0.585632  0.789717  0.587714  1
  Fe  Fe118  1  0.961918  0.606303  0.603325  1
  Fe  Fe119  1  0.961516  0.240160  0.633158  1
  Fe  Fe120  1  0.962436  0.972602  0.572806  1
  Fe  Fe121  1  0.265393  0.504023  0.597344  1
  Fe  Fe122  1  0.266317  0.137987  0.627490  1
  Fe  Fe123  1  0.265946  0.870495  0.567015  1
  Fe  Fe124  1  0.281986  0.593765  0.561116  1
  Fe  Fe125  1  0.281621  0.227695  0.591252  1
  Fe  Fe126  1  0.284893  0.861564  0.621608  1
  Fe  Fe127  1  0.765282  0.427807  0.560493  1
  Fe  Fe128  1  0.765848  0.061729  0.590584  1
  Fe  Fe129  1  0.767236  0.695887  0.620024  1
  Fe  Fe130  1  0.781834  0.704191  0.566512  1
  Fe  Fe131  1  0.781038  0.338381  0.596531  1
  Fe  Fe132  1  0.783088  0.971994  0.626923  1
  Fe  Fe133  1  0.781876  0.610922  0.545259  1
  Fe  Fe134  1  0.780924  0.244802  0.575467  1
  Fe  Fe135  1  0.783333  0.878447  0.605794  1
  Fe  Fe136  1  0.765743  0.521360  0.581481  1
  Fe  Fe137  1  0.765852  0.155307  0.611632  1
  Fe  Fe138  1  0.765843  0.887701  0.551190  1
  Fe  Fe139  1  0.283436  0.686962  0.582187  1
  Fe  Fe140  1  0.280566  0.321015  0.612367  1
  Fe  Fe141  1  0.281999  0.053476  0.551961  1
  Fe  Fe142  1  0.264369  0.410793  0.576254  1
  Fe  Fe143  1  0.265555  0.044594  0.606388  1
  Fe  Fe144  1  0.266254  0.776928  0.545860  1
  Fe  Fe145  1  0.084342  0.410082  0.630392  1
  Fe  Fe146  1  0.089727  0.043644  0.660203  1
  Fe  Fe147  1  0.086302  0.690290  0.692414  1
  Fe  Fe148  1  0.456591  0.512625  0.709020  1
  Fe  Fe149  1  0.459837  0.227186  0.645311  1
  Fe  Fe150  1  0.466156  0.860978  0.675896  1
  Fe  Fe151  1  0.593809  0.331809  0.710716  1
  Fe  Fe152  1  0.585959  0.057015  0.648302  1
  Fe  Fe153  1  0.586676  0.690847  0.677778  1
  Fe  Fe154  1  0.958511  0.507879  0.694389  1
  Fe  Fe155  1  0.951405  0.148891  0.725610  1
  Fe  Fe156  1  0.965059  0.873638  0.663661  1
  Fe  Fe157  1  0.265350  0.407169  0.687728  1
  Fe  Fe158  1  0.267776  0.042447  0.717764  1
  Fe  Fe159  1  0.266478  0.771430  0.657697  1
  Fe  Fe160  1  0.281269  0.494997  0.652434  1
  Fe  Fe161  1  0.276689  0.128929  0.682604  1
  Fe  Fe162  1  0.320337  0.771233  0.716698  1
  Fe  Fe163  1  0.766006  0.328934  0.651294  1
  Fe  Fe164  1  0.771035  0.963443  0.681108  1
  Fe  Fe165  1  0.774309  0.604581  0.709021  1
  Fe  Fe166  1  0.782583  0.605781  0.657017  1
  Fe  Fe167  1  0.779893  0.240662  0.686588  1
  Fe  Fe168  1  0.786099  0.876638  0.716312  1
  Fe  Fe169  1  0.783457  0.512056  0.636571  1
  Fe  Fe170  1  0.778896  0.146181  0.666245  1
  Fe  Fe171  1  0.784221  0.780549  0.694779  1
  Fe  Fe172  1  0.763492  0.422967  0.671922  1
  Fe  Fe173  1  0.769655  0.059085  0.700876  1
  Fe  Fe174  1  0.767482  0.788843  0.641809  1
  Fe  Fe175  1  0.283348  0.589854  0.672977  1
  Fe  Fe176  1  0.280309  0.224874  0.702703  1
  Fe  Fe177  1  0.284467  0.954451  0.642672  1
  Fe  Fe178  1  0.269898  0.311660  0.667620  1
  Fe  Fe179  1  0.269182  0.946470  0.698271  1
  Fe  Fe180  1  0.269990  0.677769  0.636150  1
  C  C181  1  0.934865  0.743313  0.324472  1
  C  C182  1  0.931557  0.377097  0.354385  1
  C  C183  1  0.929093  0.109413  0.293949  1
  C  C184  1  0.610985  0.926498  0.309309  1
  C  C185  1  0.614192  0.560529  0.339536  1
  C  C186  1  0.616220  0.288049  0.279105  1
  C  C187  1  0.437851  0.779615  0.289296  1
  C  C188  1  0.434337  0.414591  0.318908  1
  C  C189  1  0.429991  0.049140  0.349408  1
  C  C190  1  0.112330  0.961033  0.274352  1
  C  C191  1  0.110449  0.597351  0.304225  1
  C  C192  1  0.110681  0.232677  0.335206  1
  C  C193  1  0.934488  0.644301  0.415153  1
  C  C194  1  0.933598  0.278170  0.445275  1
  C  C195  1  0.932475  0.010561  0.384809  1
  C  C196  1  0.612787  0.827375  0.400031  1
  C  C197  1  0.613182  0.461254  0.430168  1
  C  C198  1  0.612101  0.193464  0.369858  1
  C  C199  1  0.433996  0.682585  0.379822  1
  C  C200  1  0.432455  0.316975  0.409954  1
  C  C201  1  0.433237  0.950293  0.440191  1
  C  C202  1  0.112995  0.865647  0.364718  1
  C  C203  1  0.114057  0.499584  0.394784  1
  C  C204  1  0.112568  0.133329  0.425285  1
  C  C205  1  0.934066  0.545455  0.505842  1
  C  C206  1  0.934100  0.179369  0.535994  1
  C  C207  1  0.933822  0.911833  0.475530  1
  C  C208  1  0.613158  0.728541  0.490734  1
  C  C209  1  0.612660  0.362496  0.520897  1
  C  C210  1  0.612875  0.094903  0.460492  1
  C  C211  1  0.434355  0.583956  0.470500  1
  C  C212  1  0.433857  0.217911  0.500662  1
  C  C213  1  0.434140  0.851549  0.530905  1
  C  C214  1  0.112915  0.767084  0.455403  1
  C  C215  1  0.112949  0.400997  0.485555  1
  C  C216  1  0.113194  0.034619  0.515867  1
  C  C217  1  0.932958  0.446868  0.596612  1
  C  C218  1  0.934020  0.080805  0.626678  1
  C  C219  1  0.934448  0.813124  0.566112  1
  C  C220  1  0.614560  0.629477  0.581442  1
  C  C221  1  0.613019  0.263868  0.611575  1
  C  C222  1  0.613778  0.996160  0.551206  1
  C  C223  1  0.433833  0.485198  0.561229  1
  C  C224  1  0.434229  0.119077  0.591366  1
  C  C225  1  0.434914  0.752988  0.621539  1
  C  C226  1  0.113417  0.668283  0.546122  1
  C  C227  1  0.112527  0.302152  0.576244  1
  C  C228  1  0.114540  0.935891  0.606588  1
  C  C229  1  0.936567  0.349101  0.687172  1
  C  C230  1  0.934685  0.985420  0.717045  1
  C  C231  1  0.936334  0.713775  0.656191  1
  C  C232  1  0.612678  0.531861  0.672489  1
  C  C233  1  0.609164  0.166837  0.702101  1
  C  C234  1  0.617024  0.897312  0.641988  1
  C  C235  1  0.432824  0.385924  0.651861  1
  C  C236  1  0.436030  0.019954  0.682088  1
  C  C237  1  0.430796  0.658404  0.712292  1
  C  C238  1  0.115458  0.569355  0.637012  1
  C  C239  1  0.112150  0.203139  0.666925  1
  C  C240  1  0.117922  0.837039  0.697448  1
