# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41596518
_cell_length_b   19.45419224
_cell_length_c   53.39901066
_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   4587.45750316
_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  0.093873  0.766208  0.280154  1
  Fe  Fe2  1  0.085113  0.181696  0.313300  1
  Fe  Fe3  1  0.086608  0.589974  0.343859  1
  Fe  Fe4  1  0.451915  0.969460  0.294832  1
  Fe  Fe5  1  0.458350  0.385470  0.328329  1
  Fe  Fe6  1  0.462526  0.793934  0.358745  1
  Fe  Fe7  1  0.587682  0.790979  0.272371  1
  Fe  Fe8  1  0.579037  0.205505  0.304362  1
  Fe  Fe9  1  0.588760  0.614621  0.335775  1
  Fe  Fe10  1  0.954003  0.994494  0.287079  1
  Fe  Fe11  1  0.955496  0.410136  0.320367  1
  Fe  Fe12  1  0.961761  0.818224  0.350391  1
  Fe  Fe13  1  0.266530  0.125298  0.360592  1
  Fe  Fe14  1  0.267321  0.307214  0.300641  1
  Fe  Fe15  1  0.268740  0.717523  0.330318  1
  Fe  Fe16  1  0.284519  0.840321  0.314080  1
  Fe  Fe17  1  0.280185  0.250868  0.344162  1
  Fe  Fe18  1  0.272969  0.434366  0.284311  1
  Fe  Fe19  1  0.763574  0.078441  0.318320  1
  Fe  Fe20  1  0.765356  0.487203  0.348634  1
  Fe  Fe21  1  0.766070  0.668529  0.288307  1
  Fe  Fe22  1  0.772141  0.954690  0.334434  1
  Fe  Fe23  1  0.783666  0.136439  0.274990  1
  Fe  Fe24  1  0.778366  0.545862  0.304825  1
  Fe  Fe25  1  0.788345  0.871981  0.303396  1
  Fe  Fe26  1  0.779842  0.282980  0.333501  1
  Fe  Fe27  1  0.775619  0.469700  0.273169  1
  Fe  Fe28  1  0.765506  0.157534  0.349912  1
  Fe  Fe29  1  0.764990  0.341938  0.289563  1
  Fe  Fe30  1  0.771020  0.750023  0.319247  1
  Fe  Fe31  1  0.279639  0.921040  0.345372  1
  Fe  Fe32  1  0.268006  0.101764  0.285996  1
  Fe  Fe33  1  0.276399  0.512643  0.315898  1
  Fe  Fe34  1  0.265347  0.046753  0.328732  1
  Fe  Fe35  1  0.265133  0.454925  0.359303  1
  Fe  Fe36  1  0.269673  0.637623  0.299414  1
  Fe  Fe37  1  0.086133  0.997748  0.373679  1
  Fe  Fe38  1  0.085447  0.406263  0.404136  1
  Fe  Fe39  1  0.086059  0.814921  0.434356  1
  Fe  Fe40  1  0.460439  0.201992  0.388980  1
  Fe  Fe41  1  0.460775  0.610658  0.419268  1
  Fe  Fe42  1  0.460421  0.019252  0.449442  1
  Fe  Fe43  1  0.587129  0.022731  0.365600  1
  Fe  Fe44  1  0.585945  0.430939  0.396011  1
  Fe  Fe45  1  0.586362  0.839462  0.426154  1
  Fe  Fe46  1  0.959584  0.226643  0.380792  1
  Fe  Fe47  1  0.961551  0.635407  0.411153  1
  Fe  Fe48  1  0.960247  0.043761  0.441265  1
  Fe  Fe49  1  0.264639  0.350682  0.451531  1
  Fe  Fe50  1  0.265193  0.533442  0.391101  1
  Fe  Fe51  1  0.265702  0.942309  0.421089  1
  Fe  Fe52  1  0.281569  0.067153  0.404572  1
  Fe  Fe53  1  0.281826  0.475761  0.434924  1
  Fe  Fe54  1  0.282172  0.658942  0.374504  1
  Fe  Fe55  1  0.764546  0.303710  0.409075  1
  Fe  Fe56  1  0.765339  0.712405  0.439351  1
  Fe  Fe57  1  0.766028  0.895328  0.378803  1
  Fe  Fe58  1  0.781592  0.178703  0.425650  1
  Fe  Fe59  1  0.779445  0.361856  0.365196  1
  Fe  Fe60  1  0.783279  0.770198  0.395402  1
  Fe  Fe61  1  0.781250  0.099404  0.393864  1
  Fe  Fe62  1  0.781913  0.508097  0.424238  1
  Fe  Fe63  1  0.782088  0.691385  0.363804  1
  Fe  Fe64  1  0.764216  0.383011  0.440825  1
  Fe  Fe65  1  0.765767  0.566007  0.380485  1
  Fe  Fe66  1  0.765094  0.974472  0.410440  1
  Fe  Fe67  1  0.281284  0.146364  0.436314  1
  Fe  Fe68  1  0.280052  0.329445  0.375825  1
  Fe  Fe69  1  0.282091  0.738097  0.406079  1
  Fe  Fe70  1  0.264280  0.271384  0.419778  1
  Fe  Fe71  1  0.264667  0.680127  0.450076  1
  Fe  Fe72  1  0.265341  0.863123  0.389510  1
  Fe  Fe73  1  0.085630  0.223494  0.464608  1
  Fe  Fe74  1  0.085671  0.632154  0.494911  1
  Fe  Fe75  1  0.085360  0.040981  0.525132  1
  Fe  Fe76  1  0.460165  0.427926  0.479785  1
  Fe  Fe77  1  0.459883  0.836642  0.509993  1
  Fe  Fe78  1  0.460046  0.245308  0.540280  1
  Fe  Fe79  1  0.585724  0.248072  0.456467  1
  Fe  Fe80  1  0.585888  0.656738  0.486754  1
  Fe  Fe81  1  0.585605  0.065454  0.516962  1
  Fe  Fe82  1  0.960410  0.452399  0.471615  1
  Fe  Fe83  1  0.960099  0.861226  0.501836  1
  Fe  Fe84  1  0.960140  0.269886  0.532139  1
  Fe  Fe85  1  0.264509  0.576730  0.542330  1
  Fe  Fe86  1  0.265000  0.759409  0.481751  1
  Fe  Fe87  1  0.264363  0.168040  0.512025  1
  Fe  Fe88  1  0.281670  0.292986  0.495433  1
  Fe  Fe89  1  0.281008  0.701671  0.525681  1
  Fe  Fe90  1  0.281431  0.884296  0.465136  1
  Fe  Fe91  1  0.764578  0.529598  0.499896  1
  Fe  Fe92  1  0.764308  0.938389  0.530045  1
  Fe  Fe93  1  0.764447  0.120938  0.469534  1
  Fe  Fe94  1  0.781683  0.404763  0.516477  1
  Fe  Fe95  1  0.781911  0.587353  0.455972  1
  Fe  Fe96  1  0.781866  0.996005  0.486134  1
  Fe  Fe97  1  0.781407  0.325341  0.484722  1
  Fe  Fe98  1  0.780770  0.733971  0.514996  1
  Fe  Fe99  1  0.781261  0.916650  0.454417  1
  Fe  Fe100  1  0.764339  0.609084  0.531611  1
  Fe  Fe101  1  0.764762  0.791709  0.471066  1
  Fe  Fe102  1  0.764100  0.200394  0.501314  1
  Fe  Fe103  1  0.281323  0.372442  0.527213  1
  Fe  Fe104  1  0.281462  0.554992  0.466702  1
  Fe  Fe105  1  0.281192  0.963782  0.496851  1
  Fe  Fe106  1  0.263904  0.497375  0.510613  1
  Fe  Fe107  1  0.263859  0.906028  0.540775  1
  Fe  Fe108  1  0.264087  0.088617  0.480270  1
  Fe  Fe109  1  0.085523  0.449619  0.555482  1
  Fe  Fe110  1  0.084219  0.857973  0.585594  1
  Fe  Fe111  1  0.086186  0.266737  0.615955  1
  Fe  Fe112  1  0.459408  0.653918  0.570593  1
  Fe  Fe113  1  0.459825  0.062441  0.600736  1
  Fe  Fe114  1  0.458642  0.470649  0.631147  1
  Fe  Fe115  1  0.585349  0.474128  0.547305  1
  Fe  Fe116  1  0.584996  0.882722  0.577479  1
  Fe  Fe117  1  0.585331  0.291388  0.607767  1
  Fe  Fe118  1  0.959711  0.678459  0.562391  1
  Fe  Fe119  1  0.960323  0.087117  0.592611  1
  Fe  Fe120  1  0.959637  0.495632  0.623068  1
  Fe  Fe121  1  0.263683  0.801996  0.632943  1
  Fe  Fe122  1  0.263857  0.985283  0.572509  1
  Fe  Fe123  1  0.264520  0.393976  0.602883  1
  Fe  Fe124  1  0.280675  0.518909  0.586307  1
  Fe  Fe125  1  0.280003  0.927373  0.616262  1
  Fe  Fe126  1  0.281554  0.110369  0.555922  1
  Fe  Fe127  1  0.763679  0.755283  0.590668  1
  Fe  Fe128  1  0.765718  0.163935  0.620922  1
  Fe  Fe129  1  0.764486  0.347016  0.560433  1
  Fe  Fe130  1  0.780429  0.630257  0.607237  1
  Fe  Fe131  1  0.781103  0.813253  0.546671  1
  Fe  Fe132  1  0.781490  0.221996  0.576969  1
  Fe  Fe133  1  0.780068  0.551071  0.575658  1
  Fe  Fe134  1  0.780577  0.959939  0.605646  1
  Fe  Fe135  1  0.781131  0.142698  0.545216  1
  Fe  Fe136  1  0.763597  0.834439  0.622243  1
  Fe  Fe137  1  0.763944  0.017619  0.561823  1
  Fe  Fe138  1  0.764201  0.426227  0.592175  1
  Fe  Fe139  1  0.279742  0.598052  0.617944  1
  Fe  Fe140  1  0.280431  0.780975  0.557396  1
  Fe  Fe141  1  0.281224  0.189670  0.587672  1
  Fe  Fe142  1  0.262492  0.723182  0.601345  1
  Fe  Fe143  1  0.266325  0.131525  0.631551  1
  Fe  Fe144  1  0.264178  0.314677  0.571097  1
  Fe  Fe145  1  0.084006  0.675157  0.646355  1
  Fe  Fe146  1  0.090274  0.083245  0.676380  1
  Fe  Fe147  1  0.091742  0.498892  0.709666  1
  Fe  Fe148  1  0.457010  0.878759  0.660972  1
  Fe  Fe149  1  0.466733  0.287876  0.692385  1
  Fe  Fe150  1  0.458088  0.702401  0.724376  1
  Fe  Fe151  1  0.583248  0.699447  0.638001  1
  Fe  Fe152  1  0.587421  0.107911  0.668418  1
  Fe  Fe153  1  0.593890  0.523927  0.701912  1
  Fe  Fe154  1  0.959162  0.903406  0.652888  1
  Fe  Fe155  1  0.960657  0.311684  0.683447  1
  Fe  Fe156  1  0.951897  0.727172  0.716593  1
  Fe  Fe157  1  0.270151  0.023680  0.723578  1
  Fe  Fe158  1  0.265928  0.210400  0.663246  1
  Fe  Fe159  1  0.257431  0.621400  0.693351  1
  Fe  Fe160  1  0.274750  0.743358  0.677500  1
  Fe  Fe161  1  0.280780  0.151443  0.707184  1
  Fe  Fe162  1  0.280264  0.335846  0.646835  1
  Fe  Fe163  1  0.769371  0.980737  0.680849  1
  Fe  Fe164  1  0.777753  0.391618  0.710752  1
  Fe  Fe165  1  0.766125  0.572340  0.651374  1
  Fe  Fe166  1  0.776097  0.855757  0.697333  1
  Fe  Fe167  1  0.780637  0.038455  0.637444  1
  Fe  Fe168  1  0.780423  0.446628  0.668015  1
  Fe  Fe169  1  0.777030  0.775857  0.666429  1
  Fe  Fe170  1  0.778450  0.186167  0.696106  1
  Fe  Fe171  1  0.779240  0.368082  0.636155  1
  Fe  Fe172  1  0.772801  0.059014  0.712436  1
  Fe  Fe173  1  0.765585  0.242512  0.652585  1
  Fe  Fe174  1  0.761250  0.653059  0.682667  1
  Fe  Fe175  1  0.279700  0.824851  0.708440  1
  Fe  Fe176  1  0.280414  0.006177  0.648113  1
  Fe  Fe177  1  0.282196  0.414939  0.678427  1
  Fe  Fe178  1  0.267404  0.947518  0.691922  1
  Fe  Fe179  1  0.262114  0.356946  0.721757  1
  Fe  Fe180  1  0.273639  0.538691  0.662312  1
  C  C181  1  0.935379  0.066605  0.351111  1
  C  C182  1  0.930386  0.250619  0.290929  1
  C  C183  1  0.936153  0.658756  0.321248  1
  C  C184  1  0.613575  0.862790  0.336190  1
  C  C185  1  0.607524  0.046160  0.276169  1
  C  C186  1  0.608819  0.454900  0.305974  1
  C  C187  1  0.434101  0.137819  0.327676  1
  C  C188  1  0.434799  0.545887  0.358257  1
  C  C189  1  0.438025  0.728598  0.297393  1
  C  C190  1  0.107170  0.934324  0.312678  1
  C  C191  1  0.110549  0.341823  0.342971  1
  C  C192  1  0.112877  0.526205  0.282903  1
  C  C193  1  0.933600  0.292029  0.441980  1
  C  C194  1  0.933887  0.474901  0.381525  1
  C  C195  1  0.934444  0.883512  0.411718  1
  C  C196  1  0.612356  0.087705  0.426775  1
  C  C197  1  0.611441  0.270751  0.366395  1
  C  C198  1  0.613270  0.679300  0.396692  1
  C  C199  1  0.433570  0.362363  0.418626  1
  C  C200  1  0.434207  0.771080  0.448853  1
  C  C201  1  0.434671  0.954082  0.388184  1
  C  C202  1  0.112011  0.158105  0.403422  1
  C  C203  1  0.112837  0.566777  0.433790  1
  C  C204  1  0.114006  0.750004  0.373153  1
  C  C205  1  0.933345  0.518091  0.532814  1
  C  C206  1  0.933856  0.700721  0.472267  1
  C  C207  1  0.933371  0.109399  0.502451  1
  C  C208  1  0.612199  0.313809  0.517622  1
  C  C209  1  0.612498  0.496391  0.457123  1
  C  C210  1  0.612099  0.905065  0.487322  1
  C  C211  1  0.433671  0.588315  0.509425  1
  C  C212  1  0.433272  0.996989  0.539624  1
  C  C213  1  0.433571  0.179572  0.479125  1
  C  C214  1  0.112399  0.383981  0.494296  1
  C  C215  1  0.111914  0.792659  0.524480  1
  C  C216  1  0.112425  0.975289  0.463933  1
  C  C217  1  0.931762  0.743375  0.623595  1
  C  C218  1  0.932933  0.926603  0.562957  1
  C  C219  1  0.933759  0.335275  0.593325  1
  C  C220  1  0.611100  0.539298  0.608563  1
  C  C221  1  0.611563  0.722300  0.547894  1
  C  C222  1  0.612200  0.131017  0.578121  1
  C  C223  1  0.432500  0.814079  0.600056  1
  C  C224  1  0.434329  0.222629  0.630352  1
  C  C225  1  0.433414  0.405675  0.569972  1
  C  C226  1  0.111326  0.609868  0.585029  1
  C  C227  1  0.111883  0.018479  0.615222  1
  C  C228  1  0.112170  0.201351  0.554767  1
  C  C229  1  0.932893  0.967175  0.713844  1
  C  C230  1  0.935221  0.151557  0.653776  1
  C  C231  1  0.938570  0.559049  0.684073  1
  C  C232  1  0.607745  0.764783  0.699354  1
  C  C233  1  0.610972  0.947493  0.638490  1
  C  C234  1  0.611669  0.355561  0.669071  1
  C  C235  1  0.436951  0.038480  0.690773  1
  C  C236  1  0.438258  0.447206  0.720579  1
  C  C237  1  0.432195  0.630588  0.660558  1
  C  C238  1  0.109617  0.834624  0.675499  1
  C  C239  1  0.115384  0.242762  0.705818  1
  C  C240  1  0.110391  0.426775  0.645636  1
