# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39092871
_cell_length_b   20.09123346
_cell_length_c   51.87056630
_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   4575.97850486
_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  0.094391  0.245493  0.287841  1
  Fe  Fe2  1  0.083380  0.870203  0.348230  1
  Fe  Fe3  1  0.087341  0.555859  0.318040  1
  Fe  Fe4  1  0.468352  0.370203  0.348230  1
  Fe  Fe5  1  0.464392  0.055859  0.318040  1
  Fe  Fe6  1  0.457342  0.745493  0.287841  1
  Fe  Fe7  1  0.596973  0.231298  0.275210  1
  Fe  Fe8  1  0.582756  0.878878  0.336514  1
  Fe  Fe9  1  0.592331  0.556293  0.305664  1
  Fe  Fe10  1  0.968977  0.378878  0.336514  1
  Fe  Fe11  1  0.959402  0.056293  0.305664  1
  Fe  Fe12  1  0.954760  0.731298  0.275210  1
  Fe  Fe13  1  0.269368  0.266234  0.340295  1
  Fe  Fe14  1  0.269235  0.952370  0.309337  1
  Fe  Fe15  1  0.277767  0.635427  0.281954  1
  Fe  Fe16  1  0.287062  0.340966  0.302299  1
  Fe  Fe17  1  0.286660  0.022709  0.270577  1
  Fe  Fe18  1  0.283733  0.655860  0.329995  1
  Fe  Fe19  1  0.770307  0.165497  0.313961  1
  Fe  Fe20  1  0.766027  0.848714  0.285061  1
  Fe  Fe21  1  0.770602  0.481069  0.344405  1
  Fe  Fe22  1  0.788602  0.459420  0.291867  1
  Fe  Fe23  1  0.784398  0.090537  0.354767  1
  Fe  Fe24  1  0.785000  0.776857  0.324566  1
  Fe  Fe25  1  0.785706  0.348714  0.285061  1
  Fe  Fe26  1  0.781131  0.981069  0.344405  1
  Fe  Fe27  1  0.781426  0.665497  0.313961  1
  Fe  Fe28  1  0.766732  0.276857  0.324566  1
  Fe  Fe29  1  0.763131  0.959420  0.291867  1
  Fe  Fe30  1  0.767335  0.590537  0.354767  1
  Fe  Fe31  1  0.282498  0.452370  0.309337  1
  Fe  Fe32  1  0.273966  0.135427  0.281954  1
  Fe  Fe33  1  0.282365  0.766234  0.340295  1
  Fe  Fe34  1  0.268000  0.155860  0.329995  1
  Fe  Fe35  1  0.264671  0.840966  0.302299  1
  Fe  Fe36  1  0.265073  0.522709  0.270577  1
  Fe  Fe37  1  0.086708  0.184285  0.378427  1
  Fe  Fe38  1  0.084859  0.812100  0.438968  1
  Fe  Fe39  1  0.088290  0.498086  0.408909  1
  Fe  Fe40  1  0.466873  0.312100  0.438968  1
  Fe  Fe41  1  0.463443  0.998086  0.408909  1
  Fe  Fe42  1  0.465025  0.684285  0.378427  1
  Fe  Fe43  1  0.587712  0.191498  0.366468  1
  Fe  Fe44  1  0.584106  0.819543  0.426870  1
  Fe  Fe45  1  0.588105  0.505487  0.396718  1
  Fe  Fe46  1  0.967627  0.319543  0.426870  1
  Fe  Fe47  1  0.963628  0.005487  0.396718  1
  Fe  Fe48  1  0.964021  0.691498  0.366468  1
  Fe  Fe49  1  0.267616  0.208966  0.430882  1
  Fe  Fe50  1  0.265229  0.895026  0.400823  1
  Fe  Fe51  1  0.270191  0.580990  0.370480  1
  Fe  Fe52  1  0.286581  0.284429  0.390359  1
  Fe  Fe53  1  0.282162  0.970603  0.360294  1
  Fe  Fe54  1  0.284525  0.598859  0.420507  1
  Fe  Fe55  1  0.767812  0.108875  0.404787  1
  Fe  Fe56  1  0.764013  0.794773  0.374547  1
  Fe  Fe57  1  0.769896  0.422866  0.434997  1
  Fe  Fe58  1  0.788835  0.404756  0.385057  1
  Fe  Fe59  1  0.781988  0.033128  0.445558  1
  Fe  Fe60  1  0.784826  0.718815  0.415201  1
  Fe  Fe61  1  0.787720  0.294773  0.374547  1
  Fe  Fe62  1  0.781836  0.922866  0.434997  1
  Fe  Fe63  1  0.783921  0.608875  0.404787  1
  Fe  Fe64  1  0.766907  0.218815  0.415201  1
  Fe  Fe65  1  0.762898  0.904756  0.385057  1
  Fe  Fe66  1  0.769745  0.533128  0.445558  1
  Fe  Fe67  1  0.286504  0.395026  0.400823  1
  Fe  Fe68  1  0.281542  0.080990  0.370480  1
  Fe  Fe69  1  0.284116  0.708966  0.430882  1
  Fe  Fe70  1  0.267208  0.098859  0.420507  1
  Fe  Fe71  1  0.265151  0.784429  0.390359  1
  Fe  Fe72  1  0.269571  0.470603  0.360294  1
  Fe  Fe73  1  0.085567  0.126240  0.469302  1
  Fe  Fe74  1  0.085911  0.753993  0.529707  1
  Fe  Fe75  1  0.088066  0.440399  0.499525  1
  Fe  Fe76  1  0.465821  0.253993  0.529707  1
  Fe  Fe77  1  0.463667  0.940399  0.499525  1
  Fe  Fe78  1  0.466166  0.626240  0.469302  1
  Fe  Fe79  1  0.585911  0.134117  0.457189  1
  Fe  Fe80  1  0.585567  0.761869  0.517594  1
  Fe  Fe81  1  0.588066  0.447710  0.487372  1
  Fe  Fe82  1  0.966166  0.261869  0.517594  1
  Fe  Fe83  1  0.963667  0.947710  0.487372  1
  Fe  Fe84  1  0.965821  0.634117  0.457189  1
  Fe  Fe85  1  0.266418  0.151022  0.521640  1
  Fe  Fe86  1  0.267078  0.837159  0.491429  1
  Fe  Fe87  1  0.269637  0.523022  0.461250  1
  Fe  Fe88  1  0.284853  0.226944  0.480939  1
  Fe  Fe89  1  0.282297  0.912906  0.450696  1
  Fe  Fe90  1  0.285758  0.541130  0.511160  1
  Fe  Fe91  1  0.767078  0.050950  0.495467  1
  Fe  Fe92  1  0.766418  0.737088  0.465256  1
  Fe  Fe93  1  0.769637  0.365088  0.525646  1
  Fe  Fe94  1  0.785758  0.346979  0.475737  1
  Fe  Fe95  1  0.782297  0.975203  0.536200  1
  Fe  Fe96  1  0.784853  0.661165  0.505958  1
  Fe  Fe97  1  0.785315  0.237088  0.465256  1
  Fe  Fe98  1  0.782096  0.865088  0.525646  1
  Fe  Fe99  1  0.784654  0.550950  0.495467  1
  Fe  Fe100  1  0.766880  0.161165  0.505958  1
  Fe  Fe101  1  0.765975  0.846979  0.475737  1
  Fe  Fe102  1  0.769436  0.475203  0.536200  1
  Fe  Fe103  1  0.284654  0.337159  0.491429  1
  Fe  Fe104  1  0.282096  0.023022  0.461250  1
  Fe  Fe105  1  0.285315  0.651022  0.521640  1
  Fe  Fe106  1  0.265975  0.041130  0.511160  1
  Fe  Fe107  1  0.266880  0.726944  0.480939  1
  Fe  Fe108  1  0.269436  0.412906  0.450696  1
  Fe  Fe109  1  0.084106  0.068567  0.560027  1
  Fe  Fe110  1  0.087712  0.696611  0.620428  1
  Fe  Fe111  1  0.088105  0.382623  0.590178  1
  Fe  Fe112  1  0.464021  0.196611  0.620428  1
  Fe  Fe113  1  0.463628  0.882623  0.590178  1
  Fe  Fe114  1  0.467627  0.568567  0.560027  1
  Fe  Fe115  1  0.584859  0.076010  0.547928  1
  Fe  Fe116  1  0.586708  0.703825  0.608469  1
  Fe  Fe117  1  0.588290  0.390024  0.577987  1
  Fe  Fe118  1  0.965025  0.203825  0.608469  1
  Fe  Fe119  1  0.963443  0.890024  0.577987  1
  Fe  Fe120  1  0.966873  0.576010  0.547928  1
  Fe  Fe121  1  0.264013  0.093337  0.612349  1
  Fe  Fe122  1  0.267812  0.779235  0.582110  1
  Fe  Fe123  1  0.269896  0.465244  0.551899  1
  Fe  Fe124  1  0.284826  0.169295  0.571696  1
  Fe  Fe125  1  0.281988  0.854982  0.541338  1
  Fe  Fe126  1  0.288835  0.483353  0.601839  1
  Fe  Fe127  1  0.765229  0.993084  0.586074  1
  Fe  Fe128  1  0.767616  0.679144  0.556014  1
  Fe  Fe129  1  0.770191  0.307120  0.616416  1
  Fe  Fe130  1  0.784525  0.289251  0.566389  1
  Fe  Fe131  1  0.782162  0.917507  0.626602  1
  Fe  Fe132  1  0.786581  0.603681  0.596537  1
  Fe  Fe133  1  0.784116  0.179144  0.556014  1
  Fe  Fe134  1  0.781542  0.807120  0.616416  1
  Fe  Fe135  1  0.786504  0.493084  0.586074  1
  Fe  Fe136  1  0.765151  0.103681  0.596537  1
  Fe  Fe137  1  0.767208  0.789251  0.566389  1
  Fe  Fe138  1  0.769571  0.417507  0.626602  1
  Fe  Fe139  1  0.283921  0.279235  0.582110  1
  Fe  Fe140  1  0.281836  0.965244  0.551899  1
  Fe  Fe141  1  0.287720  0.593337  0.612349  1
  Fe  Fe142  1  0.262898  0.983353  0.601839  1
  Fe  Fe143  1  0.266907  0.669295  0.571696  1
  Fe  Fe144  1  0.269745  0.354982  0.541338  1
  Fe  Fe145  1  0.082756  0.009231  0.650382  1
  Fe  Fe146  1  0.096973  0.656811  0.711686  1
  Fe  Fe147  1  0.092331  0.331816  0.681232  1
  Fe  Fe148  1  0.454760  0.156811  0.711686  1
  Fe  Fe149  1  0.459402  0.831816  0.681232  1
  Fe  Fe150  1  0.468977  0.509231  0.650382  1
  Fe  Fe151  1  0.583380  0.017906  0.638667  1
  Fe  Fe152  1  0.594391  0.642617  0.699055  1
  Fe  Fe153  1  0.587341  0.332251  0.668856  1
  Fe  Fe154  1  0.957342  0.142617  0.699055  1
  Fe  Fe155  1  0.964392  0.832251  0.668856  1
  Fe  Fe156  1  0.968352  0.517906  0.638667  1
  Fe  Fe157  1  0.266027  0.039395  0.701835  1
  Fe  Fe158  1  0.270307  0.722612  0.672936  1
  Fe  Fe159  1  0.270602  0.407041  0.642491  1
  Fe  Fe160  1  0.285000  0.111252  0.662330  1
  Fe  Fe161  1  0.284398  0.797572  0.632130  1
  Fe  Fe162  1  0.288602  0.428689  0.695030  1
  Fe  Fe163  1  0.769235  0.935739  0.677560  1
  Fe  Fe164  1  0.769368  0.621875  0.646601  1
  Fe  Fe165  1  0.777767  0.252683  0.704942  1
  Fe  Fe166  1  0.783733  0.232250  0.656901  1
  Fe  Fe167  1  0.786660  0.865400  0.716320  1
  Fe  Fe168  1  0.787062  0.547144  0.684597  1
  Fe  Fe169  1  0.782365  0.121875  0.646601  1
  Fe  Fe170  1  0.773966  0.752683  0.704942  1
  Fe  Fe171  1  0.782498  0.435739  0.677560  1
  Fe  Fe172  1  0.764671  0.047144  0.684597  1
  Fe  Fe173  1  0.768000  0.732250  0.656901  1
  Fe  Fe174  1  0.765073  0.365400  0.716320  1
  Fe  Fe175  1  0.281426  0.222612  0.672936  1
  Fe  Fe176  1  0.281131  0.907041  0.642491  1
  Fe  Fe177  1  0.285706  0.539395  0.701835  1
  Fe  Fe178  1  0.263131  0.928689  0.695030  1
  Fe  Fe179  1  0.266732  0.611252  0.662330  1
  Fe  Fe180  1  0.267335  0.297572  0.632130  1
  C  C181  1  0.935422  0.205342  0.344629  1
  C  C182  1  0.929965  0.893528  0.314722  1
  C  C183  1  0.937074  0.575630  0.284102  1
  C  C184  1  0.621768  0.393528  0.314722  1
  C  C185  1  0.614658  0.075630  0.284102  1
  C  C186  1  0.616310  0.705342  0.344629  1
  C  C187  1  0.437536  0.226757  0.309677  1
  C  C188  1  0.426451  0.907359  0.279429  1
  C  C189  1  0.435561  0.541500  0.339765  1
  C  C190  1  0.125282  0.407359  0.279429  1
  C  C191  1  0.116172  0.041500  0.339765  1
  C  C192  1  0.114197  0.726757  0.309677  1
  C  C193  1  0.935315  0.147792  0.435529  1
  C  C194  1  0.933268  0.833658  0.405233  1
  C  C195  1  0.937808  0.519879  0.375169  1
  C  C196  1  0.618465  0.333658  0.405233  1
  C  C197  1  0.613925  0.019879  0.375169  1
  C  C198  1  0.616418  0.647792  0.435529  1
  C  C199  1  0.434992  0.169915  0.400158  1
  C  C200  1  0.430803  0.855803  0.370065  1
  C  C201  1  0.437925  0.484207  0.430518  1
  C  C202  1  0.120930  0.355803  0.370065  1
  C  C203  1  0.113808  0.984207  0.430518  1
  C  C204  1  0.116741  0.669915  0.400158  1
  C  C205  1  0.933851  0.089888  0.526236  1
  C  C206  1  0.935075  0.775868  0.495981  1
  C  C207  1  0.937426  0.461752  0.465746  1
  C  C208  1  0.616658  0.275868  0.495981  1
  C  C209  1  0.614306  0.961752  0.465746  1
  C  C210  1  0.617882  0.589888  0.526236  1
  C  C211  1  0.435075  0.112242  0.490915  1
  C  C212  1  0.433851  0.798222  0.460661  1
  C  C213  1  0.437426  0.426357  0.521150  1
  C  C214  1  0.117882  0.298222  0.460661  1
  C  C215  1  0.114306  0.926357  0.521150  1
  C  C216  1  0.116658  0.612242  0.490915  1
  C  C217  1  0.930803  0.032307  0.616831  1
  C  C218  1  0.934992  0.718194  0.586739  1
  C  C219  1  0.937925  0.403902  0.556378  1
  C  C220  1  0.616741  0.218194  0.586739  1
  C  C221  1  0.613808  0.903902  0.556378  1
  C  C222  1  0.620930  0.532307  0.616831  1
  C  C223  1  0.433268  0.054451  0.581664  1
  C  C224  1  0.435315  0.740317  0.551368  1
  C  C225  1  0.437808  0.368230  0.611727  1
  C  C226  1  0.116418  0.240317  0.551368  1
  C  C227  1  0.113925  0.868230  0.611727  1
  C  C228  1  0.118465  0.554451  0.581664  1
  C  C229  1  0.926451  0.980750  0.707468  1
  C  C230  1  0.937536  0.661353  0.677219  1
  C  C231  1  0.935561  0.346609  0.647131  1
  C  C232  1  0.614197  0.161353  0.677219  1
  C  C233  1  0.616172  0.846609  0.647131  1
  C  C234  1  0.625282  0.480750  0.707468  1
  C  C235  1  0.429965  0.994582  0.672174  1
  C  C236  1  0.435422  0.682768  0.642267  1
  C  C237  1  0.437074  0.312480  0.702795  1
  C  C238  1  0.116310  0.182768  0.642267  1
  C  C239  1  0.114658  0.812480  0.702795  1
  C  C240  1  0.121768  0.494582  0.672174  1
