# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.29481717
_cell_length_b   11.30038641
_cell_length_c   51.39716034
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   55.50868881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe240 C80'
_cell_volume   6364.3456865
_cell_formula_units_Z   80
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  0.681072  0.822511  0.345215  1
  Fe  Fe2  1  0.181072  0.822511  0.345215  1
  Fe  Fe3  1  0.806268  0.063195  0.296709  1
  Fe  Fe4  1  0.306268  0.063195  0.296709  1
  Fe  Fe5  1  0.035939  0.537012  0.304786  1
  Fe  Fe6  1  0.535939  0.537012  0.304786  1
  Fe  Fe7  1  0.917790  0.284054  0.350371  1
  Fe  Fe8  1  0.417790  0.284054  0.350371  1
  Fe  Fe9  1  0.802572  0.907886  0.329692  1
  Fe  Fe10  1  0.302572  0.907886  0.329692  1
  Fe  Fe11  1  0.925119  0.148157  0.281251  1
  Fe  Fe12  1  0.425119  0.148157  0.281251  1
  Fe  Fe13  1  0.161820  0.610184  0.287440  1
  Fe  Fe14  1  0.661820  0.610184  0.287440  1
  Fe  Fe15  1  0.039726  0.370544  0.335835  1
  Fe  Fe16  1  0.539726  0.370544  0.335835  1
  Fe  Fe17  1  0.936420  0.647585  0.344421  1
  Fe  Fe18  1  0.436420  0.647585  0.344421  1
  Fe  Fe19  1  0.055140  0.893400  0.298855  1
  Fe  Fe20  1  0.555140  0.893400  0.298855  1
  Fe  Fe21  1  0.772215  0.704988  0.307291  1
  Fe  Fe22  1  0.272215  0.704988  0.307291  1
  Fe  Fe23  1  0.665816  0.459069  0.351796  1
  Fe  Fe24  1  0.165816  0.459069  0.351796  1
  Fe  Fe25  1  0.970523  0.909380  0.360411  1
  Fe  Fe26  1  0.470523  0.909380  0.360411  1
  Fe  Fe27  1  0.088983  0.160254  0.316115  1
  Fe  Fe28  1  0.588983  0.160254  0.316115  1
  Fe  Fe29  1  0.748786  0.120776  0.348738  1
  Fe  Fe30  1  0.248786  0.120776  0.348738  1
  Fe  Fe31  1  0.863299  0.380102  0.302487  1
  Fe  Fe32  1  0.363299  0.380102  0.302487  1
  Fe  Fe33  1  0.906418  0.780819  0.293473  1
  Fe  Fe34  1  0.406418  0.780819  0.293473  1
  Fe  Fe35  1  0.789359  0.537550  0.337107  1
  Fe  Fe36  1  0.289359  0.537550  0.337107  1
  Fe  Fe37  1  0.056515  0.735203  0.328990  1
  Fe  Fe38  1  0.556515  0.735203  0.328990  1
  Fe  Fe39  1  0.170476  0.985783  0.283087  1
  Fe  Fe40  1  0.670476  0.985783  0.283087  1
  Fe  Fe41  1  0.893894  0.533595  0.274313  1
  Fe  Fe42  1  0.393894  0.533595  0.274313  1
  Fe  Fe43  1  0.753585  0.285485  0.319907  1
  Fe  Fe44  1  0.253585  0.285485  0.319907  1
  Fe  Fe45  1  0.093151  0.319947  0.287530  1
  Fe  Fe46  1  0.593151  0.319947  0.287530  1
  Fe  Fe47  1  0.967321  0.078266  0.328911  1
  Fe  Fe48  1  0.467321  0.078266  0.328911  1
  Fe  Fe49  1  0.445569  0.313775  0.435457  1
  Fe  Fe50  1  0.945569  0.313775  0.435457  1
  Fe  Fe51  1  0.564010  0.568105  0.390097  1
  Fe  Fe52  1  0.064010  0.568105  0.390097  1
  Fe  Fe53  1  0.797646  0.033054  0.396151  1
  Fe  Fe54  1  0.297646  0.033054  0.396151  1
  Fe  Fe55  1  0.679098  0.779471  0.441699  1
  Fe  Fe56  1  0.179098  0.779471  0.441699  1
  Fe  Fe57  1  0.569382  0.397697  0.420351  1
  Fe  Fe58  1  0.069382  0.397697  0.420351  1
  Fe  Fe59  1  0.686978  0.652223  0.375071  1
  Fe  Fe60  1  0.186978  0.652223  0.375071  1
  Fe  Fe61  1  0.921241  0.116876  0.381028  1
  Fe  Fe62  1  0.421241  0.116876  0.381028  1
  Fe  Fe63  1  0.802369  0.863936  0.426702  1
  Fe  Fe64  1  0.302369  0.863936  0.426702  1
  Fe  Fe65  1  0.701195  0.136332  0.435388  1
  Fe  Fe66  1  0.201195  0.136332  0.435388  1
  Fe  Fe67  1  0.819109  0.391773  0.389785  1
  Fe  Fe68  1  0.319109  0.391773  0.389785  1
  Fe  Fe69  1  0.549555  0.204592  0.397398  1
  Fe  Fe70  1  0.049555  0.204592  0.397398  1
  Fe  Fe71  1  0.432590  0.950872  0.442595  1
  Fe  Fe72  1  0.932590  0.950872  0.442595  1
  Fe  Fe73  1  0.733821  0.400932  0.451507  1
  Fe  Fe74  1  0.233821  0.400932  0.451507  1
  Fe  Fe75  1  0.852219  0.655022  0.406182  1
  Fe  Fe76  1  0.352219  0.655022  0.406182  1
  Fe  Fe77  1  0.513789  0.610084  0.440217  1
  Fe  Fe78  1  0.013789  0.610084  0.440217  1
  Fe  Fe79  1  0.632087  0.864253  0.394798  1
  Fe  Fe80  1  0.132087  0.864253  0.394798  1
  Fe  Fe81  1  0.666549  0.293171  0.381392  1
  Fe  Fe82  1  0.166549  0.293171  0.381392  1
  Fe  Fe83  1  0.547033  0.040523  0.426654  1
  Fe  Fe84  1  0.047033  0.040523  0.426654  1
  Fe  Fe85  1  0.816707  0.226082  0.419345  1
  Fe  Fe86  1  0.316707  0.226082  0.419345  1
  Fe  Fe87  1  0.936916  0.480387  0.374157  1
  Fe  Fe88  1  0.436916  0.480387  0.374157  1
  Fe  Fe89  1  0.632826  0.030047  0.364987  1
  Fe  Fe90  1  0.132826  0.030047  0.364987  1
  Fe  Fe91  1  0.514127  0.776177  0.410621  1
  Fe  Fe92  1  0.014127  0.776177  0.410621  1
  Fe  Fe93  1  0.852873  0.820267  0.376556  1
  Fe  Fe94  1  0.352873  0.820267  0.376556  1
  Fe  Fe95  1  0.734904  0.566555  0.421902  1
  Fe  Fe96  1  0.234904  0.566555  0.421902  1
  Fe  Fe97  1  0.208387  0.805284  0.526176  1
  Fe  Fe98  1  0.708387  0.805284  0.526176  1
  Fe  Fe99  1  0.327108  0.059372  0.480711  1
  Fe  Fe100  1  0.827108  0.059372  0.480711  1
  Fe  Fe101  1  0.560372  0.525523  0.487129  1
  Fe  Fe102  1  0.060372  0.525523  0.487129  1
  Fe  Fe103  1  0.441802  0.271316  0.532539  1
  Fe  Fe104  1  0.941802  0.271316  0.532539  1
  Fe  Fe105  1  0.332125  0.889449  0.511174  1
  Fe  Fe106  1  0.832125  0.889449  0.511174  1
  Fe  Fe107  1  0.450696  0.143655  0.465764  1
  Fe  Fe108  1  0.950696  0.143655  0.465764  1
  Fe  Fe109  1  0.684110  0.609687  0.472126  1
  Fe  Fe110  1  0.184110  0.609687  0.472126  1
  Fe  Fe111  1  0.565390  0.355599  0.517592  1
  Fe  Fe112  1  0.065390  0.355599  0.517592  1
  Fe  Fe113  1  0.464364  0.627553  0.526333  1
  Fe  Fe114  1  0.964364  0.627553  0.526333  1
  Fe  Fe115  1  0.582850  0.881916  0.480873  1
  Fe  Fe116  1  0.082850  0.881916  0.480873  1
  Fe  Fe117  1  0.314079  0.696817  0.488103  1
  Fe  Fe118  1  0.814079  0.696817  0.488103  1
  Fe  Fe119  1  0.195219  0.442753  0.533509  1
  Fe  Fe120  1  0.695219  0.442753  0.533509  1
  Fe  Fe121  1  0.496578  0.892725  0.542320  1
  Fe  Fe122  1  0.996578  0.892725  0.542320  1
  Fe  Fe123  1  0.615303  0.146863  0.496973  1
  Fe  Fe124  1  0.115303  0.146863  0.496973  1
  Fe  Fe125  1  0.276151  0.102381  0.530991  1
  Fe  Fe126  1  0.776151  0.102381  0.530991  1
  Fe  Fe127  1  0.394953  0.356215  0.485614  1
  Fe  Fe128  1  0.894953  0.356215  0.485614  1
  Fe  Fe129  1  0.428133  0.787418  0.471969  1
  Fe  Fe130  1  0.928133  0.787418  0.471969  1
  Fe  Fe131  1  0.309647  0.533055  0.517430  1
  Fe  Fe132  1  0.809647  0.533055  0.517430  1
  Fe  Fe133  1  0.578418  0.718154  0.510199  1
  Fe  Fe134  1  0.078418  0.718154  0.510199  1
  Fe  Fe135  1  0.697279  0.972219  0.464793  1
  Fe  Fe136  1  0.197279  0.972219  0.464793  1
  Fe  Fe137  1  0.395920  0.522246  0.455983  1
  Fe  Fe138  1  0.895920  0.522246  0.455983  1
  Fe  Fe139  1  0.277195  0.268108  0.501329  1
  Fe  Fe140  1  0.777195  0.268108  0.501329  1
  Fe  Fe141  1  0.616347  0.312591  0.467311  1
  Fe  Fe142  1  0.116347  0.312591  0.467311  1
  Fe  Fe143  1  0.497545  0.058756  0.512689  1
  Fe  Fe144  1  0.997545  0.058756  0.512689  1
  Fe  Fe145  1  0.971257  0.298095  0.617274  1
  Fe  Fe146  1  0.471257  0.298095  0.617274  1
  Fe  Fe147  1  0.090129  0.551035  0.571600  1
  Fe  Fe148  1  0.590129  0.551035  0.571600  1
  Fe  Fe149  1  0.323116  0.017274  0.577951  1
  Fe  Fe150  1  0.823116  0.017274  0.577951  1
  Fe  Fe151  1  0.205519  0.762748  0.623232  1
  Fe  Fe152  1  0.705519  0.762748  0.623232  1
  Fe  Fe153  1  0.094852  0.381918  0.602151  1
  Fe  Fe154  1  0.594852  0.381918  0.602151  1
  Fe  Fe155  1  0.213399  0.635501  0.556603  1
  Fe  Fe156  1  0.713399  0.635501  0.556603  1
  Fe  Fe157  1  0.446928  0.101197  0.562846  1
  Fe  Fe158  1  0.946928  0.101197  0.562846  1
  Fe  Fe159  1  0.328488  0.846866  0.608206  1
  Fe  Fe160  1  0.828488  0.846866  0.608206  1
  Fe  Fe161  1  0.225949  0.121801  0.616911  1
  Fe  Fe162  1  0.725949  0.121801  0.616911  1
  Fe  Fe163  1  0.345465  0.374448  0.571649  1
  Fe  Fe164  1  0.845465  0.374448  0.571649  1
  Fe  Fe165  1  0.075790  0.188889  0.578957  1
  Fe  Fe166  1  0.575790  0.188889  0.578957  1
  Fe  Fe167  1  0.955582  0.934584  0.624145  1
  Fe  Fe168  1  0.455582  0.934584  0.624145  1
  Fe  Fe169  1  0.259672  0.384924  0.633315  1
  Fe  Fe170  1  0.759672  0.384924  0.633315  1
  Fe  Fe171  1  0.378371  0.638795  0.587682  1
  Fe  Fe172  1  0.878371  0.638795  0.587682  1
  Fe  Fe173  1  0.039624  0.594704  0.621746  1
  Fe  Fe174  1  0.539624  0.594704  0.621746  1
  Fe  Fe175  1  0.157594  0.848417  0.576401  1
  Fe  Fe176  1  0.657594  0.848417  0.576401  1
  Fe  Fe177  1  0.191302  0.278639  0.562914  1
  Fe  Fe178  1  0.691302  0.278639  0.562914  1
  Fe  Fe179  1  0.073389  0.023198  0.608518  1
  Fe  Fe180  1  0.573389  0.023198  0.608518  1
  Fe  Fe181  1  0.342943  0.210380  0.600905  1
  Fe  Fe182  1  0.842943  0.210380  0.600905  1
  Fe  Fe183  1  0.459907  0.464099  0.555707  1
  Fe  Fe184  1  0.959907  0.464099  0.555707  1
  Fe  Fe185  1  0.158677  0.014039  0.546795  1
  Fe  Fe186  1  0.658677  0.014039  0.546795  1
  Fe  Fe187  1  0.040279  0.759949  0.592121  1
  Fe  Fe188  1  0.540279  0.759949  0.592121  1
  Fe  Fe189  1  0.378708  0.804887  0.558086  1
  Fe  Fe190  1  0.878708  0.804887  0.558086  1
  Fe  Fe191  1  0.260411  0.550718  0.603505  1
  Fe  Fe192  1  0.760411  0.550718  0.603505  1
  Fe  Fe193  1  0.730677  0.804788  0.710862  1
  Fe  Fe194  1  0.230677  0.804788  0.710862  1
  Fe  Fe195  1  0.852771  0.044427  0.662468  1
  Fe  Fe196  1  0.352771  0.044427  0.662468  1
  Fe  Fe197  1  0.089925  0.507086  0.668610  1
  Fe  Fe198  1  0.589925  0.507086  0.668610  1
  Fe  Fe199  1  0.967378  0.266815  0.717051  1
  Fe  Fe200  1  0.467378  0.266815  0.717051  1
  Fe  Fe201  1  0.856558  0.877959  0.693517  1
  Fe  Fe202  1  0.356558  0.877959  0.693517  1
  Fe  Fe203  1  0.974707  0.130917  0.647931  1
  Fe  Fe204  1  0.474707  0.130917  0.647931  1
  Fe  Fe205  1  0.211426  0.592460  0.653087  1
  Fe  Fe206  1  0.711426  0.592460  0.653087  1
  Fe  Fe207  1  0.086230  0.351777  0.701593  1
  Fe  Fe208  1  0.586230  0.351777  0.701593  1
  Fe  Fe209  1  0.986079  0.634152  0.704829  1
  Fe  Fe210  1  0.486079  0.634152  0.704829  1
  Fe  Fe211  1  0.103139  0.877421  0.661196  1
  Fe  Fe212  1  0.603139  0.877421  0.661196  1
  Fe  Fe213  1  0.835983  0.679768  0.669313  1
  Fe  Fe214  1  0.335983  0.679768  0.669313  1
  Fe  Fe215  1  0.722021  0.429188  0.715216  1
  Fe  Fe216  1  0.222021  0.429188  0.715216  1
  Fe  Fe217  1  0.998604  0.881376  0.723989  1
  Fe  Fe218  1  0.498604  0.881376  0.723989  1
  Fe  Fe219  1  0.138912  0.129486  0.678396  1
  Fe  Fe220  1  0.638912  0.129486  0.678396  1
  Fe  Fe221  1  0.799346  0.095024  0.710772  1
  Fe  Fe222  1  0.299346  0.095024  0.710772  1
  Fe  Fe223  1  0.925177  0.336705  0.669391  1
  Fe  Fe224  1  0.425177  0.336705  0.669391  1
  Fe  Fe225  1  0.956077  0.767386  0.653882  1
  Fe  Fe226  1  0.456077  0.767386  0.653882  1
  Fe  Fe227  1  0.837357  0.521572  0.699448  1
  Fe  Fe228  1  0.337357  0.521572  0.699448  1
  Fe  Fe229  1  0.120283  0.709984  0.691011  1
  Fe  Fe230  1  0.620283  0.709984  0.691011  1
  Fe  Fe231  1  0.226682  0.955902  0.646507  1
  Fe  Fe232  1  0.726682  0.955902  0.646507  1
  Fe  Fe233  1  0.921975  0.505591  0.637891  1
  Fe  Fe234  1  0.421975  0.505591  0.637891  1
  Fe  Fe235  1  0.803515  0.254718  0.682187  1
  Fe  Fe236  1  0.303515  0.254718  0.682187  1
  Fe  Fe237  1  0.143711  0.294195  0.649564  1
  Fe  Fe238  1  0.643711  0.294195  0.649564  1
  Fe  Fe239  1  0.029199  0.034869  0.695816  1
  Fe  Fe240  1  0.529199  0.034869  0.695816  1
  C  C241  1  0.925273  0.943469  0.322690  1
  C  C242  1  0.425273  0.943469  0.322690  1
  C  C243  1  0.042914  0.195154  0.278988  1
  C  C244  1  0.542914  0.195154  0.278988  1
  C  C245  1  0.576916  0.227825  0.361594  1
  C  C246  1  0.076916  0.227825  0.361594  1
  C  C247  1  0.693923  0.484363  0.316157  1
  C  C248  1  0.193923  0.484363  0.316157  1
  C  C249  1  0.256824  0.224059  0.274414  1
  C  C250  1  0.756824  0.224059  0.274414  1
  C  C251  1  0.143220  0.962819  0.318902  1
  C  C252  1  0.643220  0.962819  0.318902  1
  C  C253  1  0.912063  0.504450  0.312575  1
  C  C254  1  0.412063  0.504450  0.312575  1
  C  C255  1  0.794495  0.249695  0.357498  1
  C  C256  1  0.294495  0.249695  0.357498  1
  C  C257  1  0.690900  0.435532  0.413625  1
  C  C258  1  0.190900  0.435532  0.413625  1
  C  C259  1  0.809331  0.688719  0.368371  1
  C  C260  1  0.309331  0.688719  0.368371  1
  C  C261  1  0.340056  0.719818  0.452186  1
  C  C262  1  0.840056  0.719818  0.452186  1
  C  C263  1  0.458534  0.973569  0.406658  1
  C  C264  1  0.958534  0.973569  0.406658  1
  C  C265  1  0.025989  0.712092  0.364559  1
  C  C266  1  0.525989  0.712092  0.364559  1
  C  C267  1  0.908404  0.457304  0.409887  1
  C  C268  1  0.408404  0.457304  0.409887  1
  C  C269  1  0.676074  0.995410  0.402957  1
  C  C270  1  0.176074  0.995410  0.402957  1
  C  C271  1  0.557835  0.741185  0.448382  1
  C  C272  1  0.057835  0.741185  0.448382  1
  C  C273  1  0.453270  0.927917  0.504479  1
  C  C274  1  0.953270  0.927917  0.504479  1
  C  C275  1  0.572110  0.181721  0.459098  1
  C  C276  1  0.072110  0.181721  0.459098  1
  C  C277  1  0.102675  0.211698  0.543090  1
  C  C278  1  0.602675  0.211698  0.543090  1
  C  C279  1  0.221390  0.465691  0.497602  1
  C  C280  1  0.721390  0.465691  0.497602  1
  C  C281  1  0.789823  0.203273  0.455212  1
  C  C282  1  0.289823  0.203273  0.455212  1
  C  C283  1  0.671107  0.949280  0.500701  1
  C  C284  1  0.171107  0.949280  0.500701  1
  C  C285  1  0.439228  0.487055  0.493823  1
  C  C286  1  0.939228  0.487055  0.493823  1
  C  C287  1  0.320387  0.233250  0.539205  1
  C  C288  1  0.820387  0.233250  0.539205  1
  C  C289  1  0.216424  0.419561  0.595346  1
  C  C290  1  0.716424  0.419561  0.595346  1
  C  C291  1  0.334663  0.673786  0.549921  1
  C  C292  1  0.834663  0.673786  0.549921  1
  C  C293  1  0.866509  0.702879  0.633744  1
  C  C294  1  0.366509  0.702879  0.633744  1
  C  C295  1  0.984094  0.957667  0.588416  1
  C  C296  1  0.484094  0.957667  0.588416  1
  C  C297  1  0.552441  0.695153  0.546116  1
  C  C298  1  0.052441  0.695153  0.546116  1
  C  C299  1  0.433963  0.441402  0.591645  1
  C  C300  1  0.933963  0.441402  0.591645  1
  C  C301  1  0.201598  0.979439  0.584677  1
  C  C302  1  0.701598  0.979439  0.584677  1
  C  C303  1  0.083167  0.726252  0.629932  1
  C  C304  1  0.583167  0.726252  0.629932  1
  C  C305  1  0.980434  0.910521  0.685727  1
  C  C306  1  0.480434  0.910521  0.685727  1
  C  C307  1  0.098002  0.165276  0.640804  1
  C  C308  1  0.598002  0.165276  0.640804  1
  C  C309  1  0.635673  0.190913  0.723889  1
  C  C310  1  0.135673  0.190913  0.723889  1
  C  C311  1  0.749277  0.452152  0.679401  1
  C  C312  1  0.249277  0.452152  0.679401  1
  C  C313  1  0.315582  0.187146  0.636708  1
  C  C314  1  0.815582  0.187146  0.636708  1
  C  C315  1  0.198575  0.930609  0.682146  1
  C  C316  1  0.698575  0.930609  0.682146  1
  C  C317  1  0.967224  0.471503  0.675612  1
  C  C318  1  0.467224  0.471503  0.675612  1
  C  C319  1  0.849583  0.219817  0.719315  1
  C  C320  1  0.349583  0.219817  0.719315  1
