# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.10523950
_cell_length_b   7.97479874
_cell_length_c   47.34899103
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.84091575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe216 C72'
_cell_volume   5614.29445665
_cell_formula_units_Z   72
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  0.778044  0.417985  0.330634  1
  Fe  Fe2  1  0.157042  0.596891  0.277278  1
  Fe  Fe3  1  0.468696  0.501408  0.302072  1
  Fe  Fe4  1  0.984825  0.115563  0.273522  1
  Fe  Fe5  1  0.299684  0.021433  0.299432  1
  Fe  Fe6  1  0.612982  0.928363  0.326776  1
  Fe  Fe7  1  0.850191  0.535595  0.292891  1
  Fe  Fe8  1  0.163152  0.456754  0.321320  1
  Fe  Fe9  1  0.477296  0.360590  0.346906  1
  Fe  Fe10  1  0.005717  0.955862  0.317435  1
  Fe  Fe11  1  0.316773  0.860780  0.343584  1
  Fe  Fe12  1  0.690121  0.062053  0.291539  1
  Fe  Fe13  1  0.952540  0.296418  0.315399  1
  Fe  Fe14  1  0.262947  0.197094  0.339609  1
  Fe  Fe15  1  0.636357  0.396279  0.290780  1
  Fe  Fe16  1  0.804814  0.242953  0.291408  1
  Fe  Fe17  1  0.113929  0.144861  0.315395  1
  Fe  Fe18  1  0.428310  0.047157  0.341224  1
  Fe  Fe19  1  0.014755  0.675035  0.308988  1
  Fe  Fe20  1  0.327715  0.575780  0.334997  1
  Fe  Fe21  1  0.703483  0.767438  0.283837  1
  Fe  Fe22  1  0.844840  0.843306  0.301195  1
  Fe  Fe23  1  0.165174  0.737925  0.330552  1
  Fe  Fe24  1  0.539557  0.910979  0.282635  1
  Fe  Fe25  1  0.832487  0.076197  0.333278  1
  Fe  Fe26  1  0.200842  0.275003  0.283789  1
  Fe  Fe27  1  0.515842  0.178723  0.308806  1
  Fe  Fe28  1  0.036024  0.421121  0.282405  1
  Fe  Fe29  1  0.350589  0.321061  0.307520  1
  Fe  Fe30  1  0.665916  0.233258  0.332872  1
  Fe  Fe31  1  0.769362  0.707260  0.337722  1
  Fe  Fe32  1  0.151790  0.899244  0.286245  1
  Fe  Fe33  1  0.451045  0.797648  0.315372  1
  Fe  Fe34  1  0.926962  0.542336  0.341288  1
  Fe  Fe35  1  0.308060  0.730532  0.292938  1
  Fe  Fe36  1  0.617231  0.641235  0.318370  1
  Fe  Fe37  1  0.718395  0.116776  0.405171  1
  Fe  Fe38  1  0.092281  0.316673  0.354548  1
  Fe  Fe39  1  0.405270  0.218229  0.380138  1
  Fe  Fe40  1  0.927593  0.821052  0.351121  1
  Fe  Fe41  1  0.242471  0.725865  0.377020  1
  Fe  Fe42  1  0.555300  0.627083  0.402911  1
  Fe  Fe43  1  0.792939  0.254831  0.371104  1
  Fe  Fe44  1  0.107716  0.152805  0.396202  1
  Fe  Fe45  1  0.422192  0.054047  0.421860  1
  Fe  Fe46  1  0.943109  0.663826  0.393506  1
  Fe  Fe47  1  0.256347  0.563713  0.418808  1
  Fe  Fe48  1  0.631482  0.762806  0.368311  1
  Fe  Fe49  1  0.890803  1.000020  0.390203  1
  Fe  Fe50  1  0.204918  0.898916  0.415759  1
  Fe  Fe51  1  0.576664  0.101909  0.365073  1
  Fe  Fe52  1  0.742110  0.950758  0.365067  1
  Fe  Fe53  1  0.056165  0.850252  0.391058  1
  Fe  Fe54  1  0.370267  0.749696  0.416301  1
  Fe  Fe55  1  0.956981  0.377910  0.383845  1
  Fe  Fe56  1  0.269197  0.277489  0.408944  1
  Fe  Fe57  1  0.642645  0.477838  0.359468  1
  Fe  Fe58  1  0.792492  0.537816  0.380821  1
  Fe  Fe59  1  0.105837  0.438363  0.405765  1
  Fe  Fe60  1  0.479399  0.638982  0.357160  1
  Fe  Fe61  1  0.772101  0.781799  0.408490  1
  Fe  Fe62  1  0.145633  0.978562  0.357543  1
  Fe  Fe63  1  0.459068  0.880628  0.383894  1
  Fe  Fe64  1  0.979794  0.129655  0.357134  1
  Fe  Fe65  1  0.293146  0.030325  0.382286  1
  Fe  Fe66  1  0.605758  0.931710  0.407705  1
  Fe  Fe67  1  0.707663  0.405622  0.414522  1
  Fe  Fe68  1  0.078356  0.602455  0.364180  1
  Fe  Fe69  1  0.391675  0.503203  0.389569  1
  Fe  Fe70  1  0.869126  0.244958  0.417116  1
  Fe  Fe71  1  0.242139  0.441638  0.366652  1
  Fe  Fe72  1  0.556422  0.344042  0.392074  1
  Fe  Fe73  1  0.652604  0.814118  0.481044  1
  Fe  Fe74  1  0.029416  0.019388  0.430194  1
  Fe  Fe75  1  0.340748  0.917361  0.455527  1
  Fe  Fe76  1  0.867158  0.526418  0.427994  1
  Fe  Fe77  1  0.177784  0.425581  0.453228  1
  Fe  Fe78  1  0.488692  0.321837  0.478731  1
  Fe  Fe79  1  0.736754  0.951731  0.447144  1
  Fe  Fe80  1  0.049545  0.848035  0.472371  1
  Fe  Fe81  1  0.360842  0.744879  0.497826  1
  Fe  Fe82  1  0.883777  0.358537  0.470076  1
  Fe  Fe83  1  0.196021  0.253645  0.495606  1
  Fe  Fe84  1  0.570080  0.461867  0.444460  1
  Fe  Fe85  1  0.833122  0.688676  0.468269  1
  Fe  Fe86  1  0.145279  0.583208  0.493963  1
  Fe  Fe87  1  0.519107  0.795491  0.441897  1
  Fe  Fe88  1  0.685960  0.650498  0.441320  1
  Fe  Fe89  1  0.001797  0.550010  0.466098  1
  Fe  Fe90  1  0.313929  0.446252  0.491497  1
  Fe  Fe91  1  0.893921  0.072699  0.460041  1
  Fe  Fe92  1  0.203340  0.968488  0.485903  1
  Fe  Fe93  1  0.583192  0.176071  0.434398  1
  Fe  Fe94  1  0.728846  0.237110  0.456311  1
  Fe  Fe95  1  0.039587  0.134039  0.481632  1
  Fe  Fe96  1  0.417425  0.338024  0.431238  1
  Fe  Fe97  1  0.704158  0.482546  0.482903  1
  Fe  Fe98  1  0.082861  0.684678  0.432648  1
  Fe  Fe99  1  0.393501  0.584089  0.457818  1
  Fe  Fe100  1  0.916030  0.828410  0.433219  1
  Fe  Fe101  1  0.225221  0.724484  0.458920  1
  Fe  Fe102  1  0.535466  0.620636  0.484735  1
  Fe  Fe103  1  0.645988  0.098625  0.490392  1
  Fe  Fe104  1  0.021766  0.303765  0.439210  1
  Fe  Fe105  1  0.333844  0.201953  0.464647  1
  Fe  Fe106  1  0.809347  0.932851  0.494508  1
  Fe  Fe107  1  0.183120  0.142328  0.442563  1
  Fe  Fe108  1  0.496376  0.038218  0.468216  1
  Fe  Fe109  1  0.590252  0.500512  0.557595  1
  Fe  Fe110  1  0.964219  0.708763  0.506439  1
  Fe  Fe111  1  0.276293  0.603928  0.531982  1
  Fe  Fe112  1  0.799503  0.217494  0.504221  1
  Fe  Fe113  1  0.110809  0.114315  0.529684  1
  Fe  Fe114  1  0.423496  0.010450  0.554977  1
  Fe  Fe115  1  0.671593  0.640697  0.523339  1
  Fe  Fe116  1  0.982595  0.536782  0.548824  1
  Fe  Fe117  1  0.292977  0.436110  0.574183  1
  Fe  Fe118  1  0.819625  0.044948  0.546540  1
  Fe  Fe119  1  0.130815  0.942990  0.571827  1
  Fe  Fe120  1  0.507771  0.148293  0.521003  1
  Fe  Fe121  1  0.766891  0.378350  0.544226  1
  Fe  Fe122  1  0.077479  0.277497  0.569394  1
  Fe  Fe123  1  0.455675  0.480101  0.519421  1
  Fe  Fe124  1  0.624850  0.341683  0.517331  1
  Fe  Fe125  1  0.935151  0.237905  0.543119  1
  Fe  Fe126  1  0.244383  0.133476  0.568832  1
  Fe  Fe127  1  0.826542  0.760413  0.537415  1
  Fe  Fe128  1  0.138378  0.657900  0.562672  1
  Fe  Fe129  1  0.514425  0.863774  0.511645  1
  Fe  Fe130  1  0.663915  0.924226  0.533845  1
  Fe  Fe131  1  0.977398  0.819833  0.559558  1
  Fe  Fe132  1  0.350999  0.029563  0.507540  1
  Fe  Fe133  1  0.641217  0.166833  0.560152  1
  Fe  Fe134  1  0.015114  0.379161  0.508072  1
  Fe  Fe135  1  0.327308  0.274418  0.533820  1
  Fe  Fe136  1  0.846474  0.516281  0.510579  1
  Fe  Fe137  1  0.158536  0.412276  0.535927  1
  Fe  Fe138  1  0.474173  0.312408  0.560711  1
  Fe  Fe139  1  0.577211  0.786387  0.567652  1
  Fe  Fe140  1  0.957014  0.994042  0.516141  1
  Fe  Fe141  1  0.266099  0.889842  0.542048  1
  Fe  Fe142  1  0.742948  0.624359  0.570806  1
  Fe  Fe143  1  0.120738  0.828325  0.520402  1
  Fe  Fe144  1  0.431625  0.726080  0.545694  1
  Fe  Fe145  1  0.528885  0.199660  0.633726  1
  Fe  Fe146  1  0.904097  0.398595  0.583254  1
  Fe  Fe147  1  0.217352  0.298293  0.608508  1
  Fe  Fe148  1  0.738329  0.908344  0.580197  1
  Fe  Fe149  1  0.053407  0.809429  0.605863  1
  Fe  Fe150  1  0.367642  0.707361  0.630997  1
  Fe  Fe151  1  0.605055  0.335330  0.599129  1
  Fe  Fe152  1  0.917839  0.236696  0.625037  1
  Fe  Fe153  1  0.232868  0.141305  0.650965  1
  Fe  Fe154  1  0.755227  0.744214  0.621885  1
  Fe  Fe155  1  0.068389  0.645771  0.647466  1
  Fe  Fe156  1  0.441972  0.845510  0.596888  1
  Fe  Fe157  1  0.701291  0.081709  0.618160  1
  Fe  Fe158  1  0.014899  0.983883  0.644487  1
  Fe  Fe159  1  0.388128  0.180351  0.593573  1
  Fe  Fe160  1  0.554625  0.030701  0.594358  1
  Fe  Fe161  1  0.867308  0.932101  0.619771  1
  Fe  Fe162  1  0.180948  0.833030  0.644668  1
  Fe  Fe163  1  0.768708  0.459207  0.612468  1
  Fe  Fe164  1  0.081992  0.359961  0.637839  1
  Fe  Fe165  1  0.452658  0.556949  0.587587  1
  Fe  Fe166  1  0.604058  0.618388  0.609957  1
  Fe  Fe167  1  0.918412  0.521445  0.635362  1
  Fe  Fe168  1  0.289281  0.718686  0.584912  1
  Fe  Fe169  1  0.583774  0.860574  0.636962  1
  Fe  Fe170  1  0.955626  0.063156  0.586325  1
  Fe  Fe171  1  0.269698  0.963147  0.611901  1
  Fe  Fe172  1  0.790123  0.212674  0.585729  1
  Fe  Fe173  1  0.104473  0.110725  0.610939  1
  Fe  Fe174  1  0.418268  0.011683  0.636973  1
  Fe  Fe175  1  0.517738  0.484601  0.642569  1
  Fe  Fe176  1  0.891274  0.684856  0.593107  1
  Fe  Fe177  1  0.203199  0.584017  0.618236  1
  Fe  Fe178  1  0.680974  0.323419  0.644895  1
  Fe  Fe179  1  0.054566  0.523754  0.596246  1
  Fe  Fe180  1  0.367816  0.424740  0.621169  1
  Fe  Fe181  1  0.470366  0.900521  0.710499  1
  Fe  Fe182  1  0.843506  0.101659  0.658456  1
  Fe  Fe183  1  0.154489  0.006343  0.684557  1
  Fe  Fe184  1  0.683153  0.601839  0.655150  1
  Fe  Fe185  1  0.997208  0.505957  0.680695  1
  Fe  Fe186  1  0.310202  0.426757  0.709151  1
  Fe  Fe187  1  0.547340  0.034081  0.675268  1
  Fe  Fe188  1  0.860741  0.940872  0.702581  1
  Fe  Fe189  1  0.175550  0.846823  0.728517  1
  Fe  Fe190  1  0.691674  0.461006  0.699969  1
  Fe  Fe191  1  0.003314  0.365575  0.724764  1
  Fe  Fe192  1  0.382347  0.544468  0.671404  1
  Fe  Fe193  1  0.644549  0.783712  0.693232  1
  Fe  Fe194  1  0.959555  0.687415  0.718245  1
  Fe  Fe195  1  0.327887  0.886247  0.668710  1
  Fe  Fe196  1  0.494492  0.729246  0.669182  1
  Fe  Fe197  1  0.809836  0.641433  0.694502  1
  Fe  Fe198  1  0.124325  0.541347  0.719636  1
  Fe  Fe199  1  0.709330  0.164782  0.686679  1
  Fe  Fe200  1  0.008679  0.063193  0.715798  1
  Fe  Fe201  1  0.391019  0.255174  0.664333  1
  Fe  Fe202  1  0.543170  0.321205  0.683651  1
  Fe  Fe203  1  0.852406  0.231895  0.709089  1
  Fe  Fe204  1  0.233493  0.420071  0.660781  1
  Fe  Fe205  1  0.523982  0.566133  0.711245  1
  Fe  Fe206  1  0.897597  0.765365  0.662316  1
  Fe  Fe207  1  0.207711  0.666253  0.686617  1
  Fe  Fe208  1  0.732082  0.915236  0.660804  1
  Fe  Fe209  1  0.046482  0.817389  0.686643  1
  Fe  Fe210  1  0.355579  0.719637  0.710649  1
  Fe  Fe211  1  0.456891  0.194847  0.718203  1
  Fe  Fe212  1  0.832720  0.386598  0.667021  1
  Fe  Fe213  1  0.145585  0.287253  0.693027  1
  Fe  Fe214  1  0.620833  0.051370  0.719404  1
  Fe  Fe215  1  0.995227  0.224494  0.671490  1
  Fe  Fe216  1  0.315440  0.118900  0.700845  1
  C  C217  1  0.948599  0.624099  0.276353  1
  C  C218  1  0.260243  0.527766  0.301008  1
  C  C219  1  0.571995  0.434905  0.325875  1
  C  C220  1  0.738892  0.938292  0.324512  1
  C  C221  1  0.110281  0.131152  0.274867  1
  C  C222  1  0.426339  0.026176  0.300780  1
  C  C223  1  0.037343  0.444699  0.322791  1
  C  C224  1  0.352061  0.343751  0.347930  1
  C  C225  1  0.723802  0.538835  0.298327  1
  C  C226  1  0.896196  0.046517  0.297956  1
  C  C227  1  0.209793  0.944024  0.322331  1
  C  C228  1  0.521745  0.846771  0.348444  1
  C  C229  1  0.887372  0.332402  0.350391  1
  C  C230  1  0.200650  0.232675  0.375102  1
  C  C231  1  0.514122  0.135878  0.400552  1
  C  C232  1  0.681345  0.636068  0.400830  1
  C  C233  1  0.053481  0.833173  0.350575  1
  C  C234  1  0.368836  0.733639  0.375798  1
  C  C235  1  0.981172  0.147509  0.397623  1
  C  C236  1  0.295723  0.047366  0.422777  1
  C  C237  1  0.666646  0.247755  0.373390  1
  C  C238  1  0.834525  0.747027  0.373010  1
  C  C239  1  0.148747  0.646591  0.397810  1
  C  C240  1  0.462217  0.544599  0.423538  1
  C  C241  1  0.826965  0.036462  0.425434  1
  C  C242  1  0.138350  0.935993  0.450496  1
  C  C243  1  0.449372  0.834059  0.476012  1
  C  C244  1  0.615032  0.328994  0.476930  1
  C  C245  1  0.993307  0.534362  0.425702  1
  C  C246  1  0.304127  0.432295  0.451120  1
  C  C247  1  0.922969  0.842399  0.473679  1
  C  C248  1  0.234413  0.738057  0.499332  1
  C  C249  1  0.610176  0.945922  0.448207  1
  C  C250  1  0.775857  0.442049  0.449228  1
  C  C251  1  0.088246  0.337343  0.474703  1
  C  C252  1  0.399692  0.232482  0.500289  1
  C  C253  1  0.760631  0.729984  0.501787  1
  C  C254  1  0.072050  0.625030  0.527309  1
  C  C255  1  0.383944  0.522175  0.553069  1
  C  C256  1  0.550046  0.016559  0.553860  1
  C  C257  1  0.925914  0.224460  0.502708  1
  C  C258  1  0.237370  0.120084  0.528366  1
  C  C259  1  0.856260  0.530087  0.550960  1
  C  C260  1  0.166851  0.427645  0.576328  1
  C  C261  1  0.545257  0.633445  0.525134  1
  C  C262  1  0.711014  0.128282  0.526049  1
  C  C263  1  0.022012  0.026230  0.551554  1
  C  C264  1  0.333308  0.925383  0.576648  1
  C  C265  1  0.698147  0.417781  0.578501  1
  C  C266  1  0.011693  0.315543  0.604249  1
  C  C267  1  0.325837  0.215561  0.629078  1
  C  C268  1  0.493876  0.714731  0.628665  1
  C  C269  1  0.864803  0.914997  0.579281  1
  C  C270  1  0.179992  0.813883  0.604194  1
  C  C271  1  0.791491  0.228736  0.626237  1
  C  C272  1  0.106951  0.129193  0.651401  1
  C  C273  1  0.479005  0.326340  0.601202  1
  C  C274  1  0.646344  0.826576  0.601488  1
  C  C275  1  0.960127  0.730108  0.626857  1
  C  C276  1  0.273007  0.630018  0.651657  1
  C  C277  1  0.638594  0.115660  0.653605  1
  C  C278  1  0.950587  0.018373  0.679672  1
  C  C279  1  0.264050  0.915696  0.704009  1
  C  C280  1  0.436602  0.423446  0.703708  1
  C  C281  1  0.808395  0.618634  0.654095  1
  C  C282  1  0.123030  0.517690  0.679239  1
  C  C283  1  0.734082  0.936202  0.701248  1
  C  C284  1  0.050095  0.831244  0.727171  1
  C  C285  1  0.421437  0.024108  0.677528  1
  C  C286  1  0.588399  0.527562  0.676159  1
  C  C287  1  0.900177  0.434694  0.701006  1
  C  C288  1  0.211730  0.338309  0.725656  1
