# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.61243348
_cell_length_b   8.08755917
_cell_length_c   48.49605179
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.12735194
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe216 C72'
_cell_volume   5623.46797637
_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  0.647106  0.447001  0.312570  1
  Fe  Fe2  1  0.338829  0.333086  0.337165  1
  Fe  Fe3  1  0.951254  0.516452  0.282288  1
  Fe  Fe4  1  0.760365  0.974249  0.301156  1
  Fe  Fe5  1  0.452600  0.872416  0.328326  1
  Fe  Fe6  1  0.064352  0.071968  0.275566  1
  Fe  Fe7  1  0.812818  0.444302  0.311329  1
  Fe  Fe8  1  0.505197  0.335786  0.337143  1
  Fe  Fe9  1  0.122490  0.540305  0.283885  1
  Fe  Fe10  1  0.927469  0.978620  0.301513  1
  Fe  Fe11  1  0.618258  0.868320  0.327228  1
  Fe  Fe12  1  0.234539  0.074508  0.274175  1
  Fe  Fe13  1  0.727354  0.189211  0.331588  1
  Fe  Fe14  1  0.342164  0.397156  0.280927  1
  Fe  Fe15  1  0.033593  0.291433  0.306699  1
  Fe  Fe16  1  0.670214  0.241073  0.281016  1
  Fe  Fe17  1  0.367632  0.134943  0.305571  1
  Fe  Fe18  1  0.062989  0.027039  0.331543  1
  Fe  Fe19  1  0.837183  0.741763  0.282098  1
  Fe  Fe20  1  0.512935  0.652853  0.306319  1
  Fe  Fe21  1  0.206710  0.541809  0.331636  1
  Fe  Fe22  1  0.910621  0.696464  0.326045  1
  Fe  Fe23  1  0.534602  0.922487  0.272478  1
  Fe  Fe24  1  0.221131  0.805917  0.300313  1
  Fe  Fe25  1  0.843354  0.231775  0.283002  1
  Fe  Fe26  1  0.536690  0.121187  0.308957  1
  Fe  Fe27  1  0.230132  0.019351  0.333326  1
  Fe  Fe28  1  0.894769  0.180844  0.333201  1
  Fe  Fe29  1  0.518288  0.393292  0.283570  1
  Fe  Fe30  1  0.203584  0.289351  0.307704  1
  Fe  Fe31  1  0.749902  0.667588  0.333287  1
  Fe  Fe32  1  0.377754  0.875033  0.283829  1
  Fe  Fe33  1  0.060209  0.776041  0.307572  1
  Fe  Fe34  1  0.667651  0.723390  0.286940  1
  Fe  Fe35  1  0.354627  0.615978  0.314387  1
  Fe  Fe36  1  0.048108  0.513391  0.337427  1
  Fe  Fe37  1  0.721339  0.117238  0.388851  1
  Fe  Fe38  1  0.412358  0.008906  0.414375  1
  Fe  Fe39  1  0.029406  0.226315  0.363029  1
  Fe  Fe40  1  0.834714  0.654437  0.378884  1
  Fe  Fe41  1  0.525380  0.544702  0.404655  1
  Fe  Fe42  1  0.143507  0.763883  0.353209  1
  Fe  Fe43  1  0.887728  0.118041  0.388412  1
  Fe  Fe44  1  0.579311  0.009405  0.414221  1
  Fe  Fe45  1  0.196670  0.227645  0.362794  1
  Fe  Fe46  1  1.000757  0.654223  0.378491  1
  Fe  Fe47  1  0.692184  0.546316  0.404486  1
  Fe  Fe48  1  0.310180  0.765190  0.353371  1
  Fe  Fe49  1  0.800822  0.861173  0.408392  1
  Fe  Fe50  1  0.419091  0.080194  0.357208  1
  Fe  Fe51  1  0.109787  0.970612  0.382620  1
  Fe  Fe52  1  0.753052  0.917628  0.357230  1
  Fe  Fe53  1  0.445125  0.808664  0.383296  1
  Fe  Fe54  1  0.135642  0.700199  0.408630  1
  Fe  Fe55  1  0.899835  0.430378  0.357391  1
  Fe  Fe56  1  0.591754  0.321044  0.383415  1
  Fe  Fe57  1  0.283427  0.211634  0.408879  1
  Fe  Fe58  1  0.981805  0.367640  0.403941  1
  Fe  Fe59  1  0.600450  0.586437  0.352445  1
  Fe  Fe60  1  0.292270  0.479510  0.377310  1
  Fe  Fe61  1  0.921273  0.910742  0.358927  1
  Fe  Fe62  1  0.612836  0.801187  0.385075  1
  Fe  Fe63  1  0.303755  0.692669  0.410315  1
  Fe  Fe64  1  0.968690  0.854226  0.409950  1
  Fe  Fe65  1  0.587657  0.071244  0.359136  1
  Fe  Fe66  1  0.277844  0.963172  0.384435  1
  Fe  Fe67  1  0.820310  0.343808  0.409677  1
  Fe  Fe68  1  0.440154  0.559068  0.358528  1
  Fe  Fe69  1  0.130126  0.451125  0.384191  1
  Fe  Fe70  1  0.739147  0.402851  0.363963  1
  Fe  Fe71  1  0.430838  0.294164  0.389282  1
  Fe  Fe72  1  0.122321  0.186407  0.414638  1
  Fe  Fe73  1  0.795067  0.791465  0.465566  1
  Fe  Fe74  1  0.485973  0.683386  0.491158  1
  Fe  Fe75  1  0.103549  0.899918  0.439926  1
  Fe  Fe76  1  0.907808  0.328175  0.455754  1
  Fe  Fe77  1  0.598712  0.219618  0.481410  1
  Fe  Fe78  1  0.216567  0.436331  0.430069  1
  Fe  Fe79  1  0.961467  0.792589  0.465397  1
  Fe  Fe80  1  0.652688  0.684435  0.491098  1
  Fe  Fe81  1  0.270195  0.900750  0.439679  1
  Fe  Fe82  1  0.074183  0.329425  0.455647  1
  Fe  Fe83  1  0.765374  0.221175  0.481352  1
  Fe  Fe84  1  0.383108  0.437196  0.429981  1
  Fe  Fe85  1  0.873469  0.534147  0.485418  1
  Fe  Fe86  1  0.491281  0.750945  0.434163  1
  Fe  Fe87  1  0.182419  0.642567  0.459730  1
  Fe  Fe88  1  0.828166  0.591690  0.434423  1
  Fe  Fe89  1  0.519210  0.483594  0.460170  1
  Fe  Fe90  1  0.210402  0.375384  0.485722  1
  Fe  Fe91  1  0.976091  0.102159  0.434689  1
  Fe  Fe92  1  0.668362  0.993042  0.460562  1
  Fe  Fe93  1  0.359900  0.884315  0.486170  1
  Fe  Fe94  1  0.053833  0.040347  0.481507  1
  Fe  Fe95  1  0.672575  0.258449  0.429862  1
  Fe  Fe96  1  0.363081  0.149245  0.455711  1
  Fe  Fe97  1  0.995234  0.585298  0.435934  1
  Fe  Fe98  1  0.686762  0.477700  0.461575  1
  Fe  Fe99  1  0.377923  0.370039  0.487044  1
  Fe  Fe100  1  0.040806  0.528682  0.486698  1
  Fe  Fe101  1  0.659689  0.745387  0.435632  1
  Fe  Fe102  1  0.349965  0.636771  0.461067  1
  Fe  Fe103  1  0.891237  0.020033  0.486240  1
  Fe  Fe104  1  0.510425  0.235627  0.435193  1
  Fe  Fe105  1  0.200475  0.127758  0.460634  1
  Fe  Fe106  1  0.814614  0.079163  0.440081  1
  Fe  Fe107  1  0.505856  0.971132  0.465401  1
  Fe  Fe108  1  0.197334  0.863580  0.490892  1
  Fe  Fe109  1  0.868258  0.466585  0.542441  1
  Fe  Fe110  1  0.559333  0.358813  0.568108  1
  Fe  Fe111  1  0.177067  0.574835  0.516736  1
  Fe  Fe112  1  0.980975  0.003421  0.532691  1
  Fe  Fe113  1  0.672247  0.895259  0.558409  1
  Fe  Fe114  1  0.289753  0.111574  0.506991  1
  Fe  Fe115  1  0.034634  0.467835  0.542335  1
  Fe  Fe116  1  0.725874  0.359679  0.568019  1
  Fe  Fe117  1  0.343730  0.576391  0.516678  1
  Fe  Fe118  1  0.147374  0.004544  0.532523  1
  Fe  Fe119  1  0.838892  0.896091  0.558162  1
  Fe  Fe120  1  0.456468  0.112623  0.506930  1
  Fe  Fe121  1  0.947208  0.210712  0.562154  1
  Fe  Fe122  1  0.564519  0.425971  0.511044  1
  Fe  Fe123  1  0.255679  0.318310  0.536513  1
  Fe  Fe124  1  0.901635  0.267328  0.511390  1
  Fe  Fe125  1  0.592476  0.159239  0.537021  1
  Fe  Fe126  1  0.282752  0.050623  0.562456  1
  Fe  Fe127  1  0.051204  0.775977  0.511849  1
  Fe  Fe128  1  0.741966  0.668251  0.537454  1
  Fe  Fe129  1  0.432015  0.560382  0.562895  1
  Fe  Fe130  1  0.127828  0.716847  0.558007  1
  Fe  Fe131  1  0.745107  0.932430  0.507196  1
  Fe  Fe132  1  0.436585  0.824878  0.532687  1
  Fe  Fe133  1  0.068972  0.261863  0.512670  1
  Fe  Fe134  1  0.760022  0.153443  0.538358  1
  Fe  Fe135  1  0.451160  0.045064  0.563925  1
  Fe  Fe136  1  0.114274  0.204320  0.563666  1
  Fe  Fe137  1  0.732039  0.420626  0.512366  1
  Fe  Fe138  1  0.423230  0.312416  0.537919  1
  Fe  Fe139  1  0.966350  0.693850  0.563399  1
  Fe  Fe140  1  0.582541  0.911695  0.511918  1
  Fe  Fe141  1  0.274079  0.802967  0.537526  1
  Fe  Fe142  1  0.888609  0.755663  0.516581  1
  Fe  Fe143  1  0.579360  0.646765  0.542377  1
  Fe  Fe144  1  0.269866  0.537561  0.568226  1
  Fe  Fe145  1  0.941683  0.141785  0.619598  1
  Fe  Fe146  1  0.632258  0.030815  0.644719  1
  Fe  Fe147  1  0.250257  0.249693  0.593603  1
  Fe  Fe148  1  0.054716  0.677967  0.609676  1
  Fe  Fe149  1  0.745772  0.568364  0.635294  1
  Fe  Fe150  1  0.363133  0.786603  0.583867  1
  Fe  Fe151  1  0.107729  0.141572  0.619205  1
  Fe  Fe152  1  0.798937  0.032125  0.644880  1
  Fe  Fe153  1  0.417062  0.251307  0.593434  1
  Fe  Fe154  1  0.221100  0.678767  0.609238  1
  Fe  Fe155  1  0.913035  0.569693  0.635060  1
  Fe  Fe156  1  0.530083  0.787103  0.583714  1
  Fe  Fe157  1  0.021170  0.885268  0.639161  1
  Fe  Fe158  1  0.638687  0.103340  0.587773  1
  Fe  Fe159  1  0.329606  0.994822  0.613014  1
  Fe  Fe160  1  0.973751  0.941784  0.588138  1
  Fe  Fe161  1  0.664597  0.832838  0.613653  1
  Fe  Fe162  1  0.354785  0.724766  0.638952  1
  Fe  Fe163  1  0.122131  0.452201  0.588412  1
  Fe  Fe164  1  0.812314  0.344882  0.613897  1
  Fe  Fe165  1  0.502284  0.236931  0.639560  1
  Fe  Fe166  1  0.203294  0.393159  0.634126  1
  Fe  Fe167  1  0.820121  0.609604  0.583450  1
  Fe  Fe168  1  0.511603  0.501847  0.608807  1
  Fe  Fe169  1  0.141620  0.934837  0.589696  1
  Fe  Fe170  1  0.832655  0.825397  0.615468  1
  Fe  Fe171  1  0.523351  0.715816  0.640880  1
  Fe  Fe172  1  0.189385  0.878384  0.640860  1
  Fe  Fe173  1  0.806799  0.095811  0.589459  1
  Fe  Fe174  1  0.497313  0.987348  0.614794  1
  Fe  Fe175  1  0.042605  0.365629  0.640697  1
  Fe  Fe176  1  0.659014  0.584375  0.589209  1
  Fe  Fe177  1  0.350687  0.474965  0.614674  1
  Fe  Fe178  1  0.960637  0.428370  0.594147  1
  Fe  Fe179  1  0.650171  0.316500  0.620778  1
  Fe  Fe180  1  0.341992  0.209573  0.645643  1
  Fe  Fe181  1  0.014962  0.817372  0.696580  1
  Fe  Fe182  1  0.707901  0.721501  0.723914  1
  Fe  Fe183  1  0.324173  0.927665  0.670866  1
  Fe  Fe184  1  0.129624  0.351708  0.686760  1
  Fe  Fe185  1  0.819952  0.255704  0.714203  1
  Fe  Fe186  1  0.437245  0.460224  0.660945  1
  Fe  Fe187  1  0.182117  0.821735  0.696937  1
  Fe  Fe188  1  0.878099  0.724036  0.722524  1
  Fe  Fe189  1  0.489845  0.923593  0.669763  1
  Fe  Fe190  1  0.295335  0.349007  0.685518  1
  Fe  Fe191  1  0.991187  0.279557  0.715800  1
  Fe  Fe192  1  0.603612  0.462923  0.660923  1
  Fe  Fe193  1  0.099091  0.564231  0.715086  1
  Fe  Fe194  1  0.712311  0.776659  0.664762  1
  Fe  Fe195  1  0.405765  0.674809  0.689129  1
  Fe  Fe196  1  0.047671  0.615166  0.664888  1
  Fe  Fe197  1  0.738857  0.506659  0.690385  1
  Fe  Fe198  1  0.424153  0.402718  0.714518  1
  Fe  Fe199  1  0.192534  0.128408  0.664802  1
  Fe  Fe200  1  0.882233  0.019967  0.690517  1
  Fe  Fe201  1  0.564689  0.920975  0.714259  1
  Fe  Fe202  1  0.274790  0.072619  0.711149  1
  Fe  Fe203  1  0.894333  0.282619  0.660662  1
  Fe  Fe204  1  0.587814  0.180031  0.683701  1
  Fe  Fe205  1  0.215088  0.606800  0.666500  1
  Fe  Fe206  1  0.908848  0.504575  0.691389  1
  Fe  Fe207  1  0.600277  0.398852  0.717161  1
  Fe  Fe208  1  0.272226  0.554916  0.717074  1
  Fe  Fe209  1  0.879453  0.768971  0.666545  1
  Fe  Fe210  1  0.574810  0.661066  0.692517  1
  Fe  Fe211  1  0.105258  0.054247  0.715991  1
  Fe  Fe212  1  0.735731  0.254200  0.666452  1
  Fe  Fe213  1  0.429506  0.143156  0.691769  1
  Fe  Fe214  1  0.031821  0.099547  0.672043  1
  Fe  Fe215  1  0.721312  0.990094  0.697775  1
  Fe  Fe216  1  0.407858  0.873539  0.725614  1
  C  C217  1  0.937489  0.409739  0.317847  1
  C  C218  1  0.629355  0.299489  0.343973  1
  C  C219  1  0.248072  0.518955  0.292494  1
  C  C220  1  0.833623  0.879166  0.327516  1
  C  C221  1  0.451466  0.094877  0.276851  1
  C  C222  1  0.143184  0.988499  0.301741  1
  C  C223  1  0.739166  0.547218  0.286117  1
  C  C224  1  0.432502  0.437206  0.311447  1
  C  C225  1  0.123411  0.329779  0.337367  1
  C  C226  1  0.636732  0.017805  0.296080  1
  C  C227  1  0.328421  0.908327  0.321441  1
  C  C228  1  0.943503  0.128081  0.270341  1
  C  C229  1  0.012206  0.082303  0.394861  1
  C  C230  1  0.703784  0.973845  0.420750  1
  C  C231  1  0.321023  0.191282  0.369257  1
  C  C232  1  0.907408  0.552099  0.404449  1
  C  C233  1  0.525753  0.769481  0.353653  1
  C  C234  1  0.215718  0.661026  0.378843  1
  C  C235  1  0.814628  0.220243  0.362946  1
  C  C236  1  0.506370  0.110730  0.388587  1
  C  C237  1  0.197228  0.002276  0.414082  1
  C  C238  1  0.710040  0.689458  0.372552  1
  C  C239  1  0.400948  0.580157  0.398026  1
  C  C240  1  0.018920  0.799016  0.346756  1
  C  C241  1  0.085978  0.757190  0.471909  1
  C  C242  1  0.777241  0.649248  0.497607  1
  C  C243  1  0.394677  0.865412  0.446266  1
  C  C244  1  0.980401  0.226191  0.481397  1
  C  C245  1  0.598383  0.443159  0.430236  1
  C  C246  1  0.289174  0.334421  0.455720  1
  C  C247  1  0.888713  0.894017  0.439723  1
  C  C248  1  0.579978  0.785942  0.465422  1
  C  C249  1  0.270981  0.677853  0.491007  1
  C  C250  1  0.783231  0.363394  0.449311  1
  C  C251  1  0.474177  0.254883  0.474893  1
  C  C252  1  0.092054  0.471929  0.423638  1
  C  C253  1  0.159210  0.432616  0.548777  1
  C  C254  1  0.850387  0.324081  0.574450  1
  C  C255  1  0.468264  0.541127  0.523195  1
  C  C256  1  0.053729  0.901993  0.558365  1
  C  C257  1  0.671460  0.118157  0.507081  1
  C  C258  1  0.362463  0.010068  0.532666  1
  C  C259  1  0.962040  0.569819  0.516691  1
  C  C260  1  0.653268  0.461590  0.542368  1
  C  C261  1  0.344059  0.352853  0.567852  1
  C  C262  1  0.856463  0.038820  0.526179  1
  C  C263  1  0.547764  0.930599  0.551822  1
  C  C264  1  0.165200  0.146762  0.500481  1
  C  C265  1  0.232399  0.106553  0.625536  1
  C  C266  1  0.923517  0.996995  0.651332  1
  C  C267  1  0.541491  0.215853  0.600062  1
  C  C268  1  0.127816  0.575773  0.635141  1
  C  C269  1  0.745214  0.793735  0.584006  1
  C  C270  1  0.436072  0.685283  0.609501  1
  C  C271  1  0.035034  0.243914  0.593639  1
  C  C272  1  0.726726  0.134990  0.619244  1
  C  C273  1  0.416704  0.026546  0.644431  1
  C  C274  1  0.930233  0.713708  0.603227  1
  C  C275  1  0.621418  0.604729  0.628831  1
  C  C276  1  0.238654  0.822168  0.577337  1
  C  C277  1  0.305654  0.778248  0.702000  1
  C  C278  1  0.998929  0.667942  0.727746  1
  C  C279  1  0.614017  0.887686  0.676647  1
  C  C280  1  0.203275  0.248793  0.711971  1
  C  C281  1  0.819031  0.466233  0.660721  1
  C  C282  1  0.509940  0.358804  0.686641  1
  C  C283  1  0.108826  0.916879  0.670564  1
  C  C284  1  0.799258  0.807517  0.696345  1
  C  C285  1  0.490976  0.701132  0.721237  1
  C  C286  1  0.004952  0.386271  0.680241  1
  C  C287  1  0.694370  0.277055  0.705594  1
  C  C288  1  0.313086  0.496521  0.654115  1
