# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.85813712
_cell_length_b   11.40902701
_cell_length_c   53.10821402
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   57.72747720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe240 C80'
_cell_volume   7099.66756407
_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  0.814494  0.126101  0.321222  1
  Fe  Fe2  1  0.314494  0.126101  0.321222  1
  Fe  Fe3  1  0.923620  0.376006  0.275685  1
  Fe  Fe4  1  0.423620  0.376006  0.275685  1
  Fe  Fe5  1  0.993497  0.605612  0.351368  1
  Fe  Fe6  1  0.493497  0.605612  0.351368  1
  Fe  Fe7  1  0.100186  0.864116  0.305002  1
  Fe  Fe8  1  0.600186  0.864116  0.305002  1
  Fe  Fe9  1  0.923877  0.697851  0.309950  1
  Fe  Fe10  1  0.423877  0.697851  0.309950  1
  Fe  Fe11  1  0.817375  0.436601  0.353423  1
  Fe  Fe12  1  0.317375  0.436601  0.353423  1
  Fe  Fe13  1  0.846778  0.212926  0.362323  1
  Fe  Fe14  1  0.346778  0.212926  0.362323  1
  Fe  Fe15  1  0.956163  0.469905  0.317049  1
  Fe  Fe16  1  0.456163  0.469905  0.317049  1
  Fe  Fe17  1  0.152214  0.291979  0.288988  1
  Fe  Fe18  1  0.652214  0.291979  0.288988  1
  Fe  Fe19  1  0.043975  0.042887  0.334820  1
  Fe  Fe20  1  0.543975  0.042887  0.334820  1
  Fe  Fe21  1  0.894493  0.931348  0.293968  1
  Fe  Fe22  1  0.394493  0.931348  0.293968  1
  Fe  Fe23  1  0.783445  0.679464  0.339483  1
  Fe  Fe24  1  0.283445  0.679464  0.339483  1
  Fe  Fe25  1  0.165320  0.387699  0.333885  1
  Fe  Fe26  1  0.665320  0.387699  0.333885  1
  Fe  Fe27  1  0.282830  0.631344  0.290122  1
  Fe  Fe28  1  0.782830  0.631344  0.290122  1
  Fe  Fe29  1  0.153383  0.611600  0.323440  1
  Fe  Fe30  1  0.653383  0.611600  0.323440  1
  Fe  Fe31  1  0.258960  0.868466  0.277885  1
  Fe  Fe32  1  0.758960  0.868466  0.277885  1
  Fe  Fe33  1  0.004879  0.540526  0.275310  1
  Fe  Fe34  1  0.504879  0.540526  0.275310  1
  Fe  Fe35  1  0.905789  0.282642  0.319856  1
  Fe  Fe36  1  0.405789  0.282642  0.319856  1
  Fe  Fe37  1  0.984399  0.838949  0.339393  1
  Fe  Fe38  1  0.484399  0.838949  0.339393  1
  Fe  Fe39  1  0.093053  0.095345  0.294127  1
  Fe  Fe40  1  0.593053  0.095345  0.294127  1
  Fe  Fe41  1  0.214630  0.465713  0.286308  1
  Fe  Fe42  1  0.714630  0.465713  0.286308  1
  Fe  Fe43  1  0.115114  0.215054  0.333674  1
  Fe  Fe44  1  0.615114  0.215054  0.333674  1
  Fe  Fe45  1  0.766139  0.933742  0.325398  1
  Fe  Fe46  1  0.266139  0.933742  0.325398  1
  Fe  Fe47  1  0.876898  0.181397  0.281131  1
  Fe  Fe48  1  0.376898  0.181397  0.281131  1
  Fe  Fe49  1  0.598695  0.618783  0.412082  1
  Fe  Fe50  1  0.098695  0.618783  0.412082  1
  Fe  Fe51  1  0.707180  0.871456  0.366556  1
  Fe  Fe52  1  0.207180  0.871456  0.366556  1
  Fe  Fe53  1  0.776675  0.098170  0.442245  1
  Fe  Fe54  1  0.276675  0.098170  0.442245  1
  Fe  Fe55  1  0.885053  0.351952  0.396807  1
  Fe  Fe56  1  0.385053  0.351952  0.396807  1
  Fe  Fe57  1  0.709085  0.182959  0.399064  1
  Fe  Fe58  1  0.209085  0.182959  0.399064  1
  Fe  Fe59  1  0.600683  0.929231  0.444570  1
  Fe  Fe60  1  0.100683  0.929231  0.444570  1
  Fe  Fe61  1  0.630845  0.704909  0.453364  1
  Fe  Fe62  1  0.130845  0.704909  0.453364  1
  Fe  Fe63  1  0.739232  0.958770  0.407923  1
  Fe  Fe64  1  0.239232  0.958770  0.407923  1
  Fe  Fe65  1  0.935683  0.787951  0.380308  1
  Fe  Fe66  1  0.435683  0.787951  0.380308  1
  Fe  Fe67  1  0.827874  0.533530  0.425958  1
  Fe  Fe68  1  0.327874  0.533530  0.425958  1
  Fe  Fe69  1  0.674640  0.425216  0.385162  1
  Fe  Fe70  1  0.174640  0.425216  0.385162  1
  Fe  Fe71  1  0.566597  0.170970  0.430589  1
  Fe  Fe72  1  0.066597  0.170970  0.430589  1
  Fe  Fe73  1  0.949152  0.879078  0.424755  1
  Fe  Fe74  1  0.449152  0.879078  0.424755  1
  Fe  Fe75  1  0.057733  0.133139  0.379155  1
  Fe  Fe76  1  0.557733  0.133139  0.379155  1
  Fe  Fe77  1  0.934365  0.105756  0.414422  1
  Fe  Fe78  1  0.434365  0.105756  0.414422  1
  Fe  Fe79  1  0.042612  0.359754  0.368945  1
  Fe  Fe80  1  0.542612  0.359754  0.368945  1
  Fe  Fe81  1  0.801363  0.025621  0.365478  1
  Fe  Fe82  1  0.301363  0.025621  0.365478  1
  Fe  Fe83  1  0.692240  0.772354  0.410978  1
  Fe  Fe84  1  0.192240  0.772354  0.410978  1
  Fe  Fe85  1  0.765408  0.331214  0.430623  1
  Fe  Fe86  1  0.265408  0.331214  0.430623  1
  Fe  Fe87  1  0.873089  0.585044  0.385359  1
  Fe  Fe88  1  0.373089  0.585044  0.385359  1
  Fe  Fe89  1  0.007460  0.960853  0.378705  1
  Fe  Fe90  1  0.507460  0.960853  0.378705  1
  Fe  Fe91  1  0.899260  0.706561  0.424221  1
  Fe  Fe92  1  0.399260  0.706561  0.424221  1
  Fe  Fe93  1  0.549118  0.424945  0.416555  1
  Fe  Fe94  1  0.049118  0.424945  0.416555  1
  Fe  Fe95  1  0.656713  0.680587  0.370883  1
  Fe  Fe96  1  0.156713  0.680587  0.370883  1
  Fe  Fe97  1  0.382588  0.110445  0.503008  1
  Fe  Fe98  1  0.882588  0.110445  0.503008  1
  Fe  Fe99  1  0.490794  0.364299  0.457527  1
  Fe  Fe100  1  0.990794  0.364299  0.457527  1
  Fe  Fe101  1  0.560444  0.589969  0.533244  1
  Fe  Fe102  1  0.060444  0.589969  0.533244  1
  Fe  Fe103  1  0.668738  0.843919  0.487755  1
  Fe  Fe104  1  0.168738  0.843919  0.487755  1
  Fe  Fe105  1  0.492756  0.674957  0.490117  1
  Fe  Fe106  1  0.992756  0.674957  0.490117  1
  Fe  Fe107  1  0.384492  0.421001  0.535547  1
  Fe  Fe108  1  0.884492  0.421001  0.535547  1
  Fe  Fe109  1  0.414932  0.196618  0.544270  1
  Fe  Fe110  1  0.914932  0.196618  0.544270  1
  Fe  Fe111  1  0.522919  0.450587  0.498895  1
  Fe  Fe112  1  0.022919  0.450587  0.498895  1
  Fe  Fe113  1  0.719467  0.279591  0.471370  1
  Fe  Fe114  1  0.219467  0.279591  0.471370  1
  Fe  Fe115  1  0.611600  0.025358  0.516912  1
  Fe  Fe116  1  0.111600  0.025358  0.516912  1
  Fe  Fe117  1  0.458390  0.916959  0.476062  1
  Fe  Fe118  1  0.958390  0.916959  0.476062  1
  Fe  Fe119  1  0.350512  0.662608  0.521571  1
  Fe  Fe120  1  0.850512  0.662608  0.521571  1
  Fe  Fe121  1  0.732956  0.370727  0.515698  1
  Fe  Fe122  1  0.232956  0.370727  0.515698  1
  Fe  Fe123  1  0.841098  0.624922  0.470237  1
  Fe  Fe124  1  0.341098  0.624922  0.470237  1
  Fe  Fe125  1  0.718089  0.597535  0.505384  1
  Fe  Fe126  1  0.218089  0.597535  0.505384  1
  Fe  Fe127  1  0.826240  0.851612  0.459939  1
  Fe  Fe128  1  0.326240  0.851612  0.459939  1
  Fe  Fe129  1  0.584481  0.517967  0.456602  1
  Fe  Fe130  1  0.084481  0.517967  0.456602  1
  Fe  Fe131  1  0.476056  0.264029  0.502029  1
  Fe  Fe132  1  0.976056  0.264029  0.502029  1
  Fe  Fe133  1  0.548967  0.822807  0.521668  1
  Fe  Fe134  1  0.048967  0.822807  0.521668  1
  Fe  Fe135  1  0.657232  0.076894  0.476209  1
  Fe  Fe136  1  0.157232  0.076894  0.476209  1
  Fe  Fe137  1  0.791094  0.452605  0.469645  1
  Fe  Fe138  1  0.291094  0.452605  0.469645  1
  Fe  Fe139  1  0.683007  0.198304  0.515136  1
  Fe  Fe140  1  0.183007  0.198304  0.515136  1
  Fe  Fe141  1  0.332676  0.917110  0.507464  1
  Fe  Fe142  1  0.832676  0.917110  0.507464  1
  Fe  Fe143  1  0.440790  0.171321  0.461947  1
  Fe  Fe144  1  0.940790  0.171321  0.461947  1
  Fe  Fe145  1  0.166369  0.602117  0.593926  1
  Fe  Fe146  1  0.666369  0.602117  0.593926  1
  Fe  Fe147  1  0.274667  0.856163  0.548510  1
  Fe  Fe148  1  0.774667  0.856163  0.548510  1
  Fe  Fe149  1  0.344096  0.082441  0.624284  1
  Fe  Fe150  1  0.844096  0.082441  0.624284  1
  Fe  Fe151  1  0.452576  0.335366  0.578721  1
  Fe  Fe152  1  0.952576  0.335366  0.578721  1
  Fe  Fe153  1  0.276555  0.166479  0.581099  1
  Fe  Fe154  1  0.776555  0.166479  0.581099  1
  Fe  Fe155  1  0.168214  0.913466  0.626431  1
  Fe  Fe156  1  0.668214  0.913466  0.626431  1
  Fe  Fe157  1  0.199290  0.688416  0.635137  1
  Fe  Fe158  1  0.699290  0.688416  0.635137  1
  Fe  Fe159  1  0.306475  0.942183  0.589972  1
  Fe  Fe160  1  0.806475  0.942183  0.589972  1
  Fe  Fe161  1  0.503313  0.771254  0.562391  1
  Fe  Fe162  1  0.003313  0.771254  0.562391  1
  Fe  Fe163  1  0.395360  0.516927  0.607889  1
  Fe  Fe164  1  0.895360  0.516927  0.607889  1
  Fe  Fe165  1  0.242219  0.408463  0.566993  1
  Fe  Fe166  1  0.742219  0.408463  0.566993  1
  Fe  Fe167  1  0.134947  0.154212  0.612638  1
  Fe  Fe168  1  0.634947  0.154212  0.612638  1
  Fe  Fe169  1  0.516971  0.862303  0.606668  1
  Fe  Fe170  1  0.016971  0.862303  0.606668  1
  Fe  Fe171  1  0.624996  0.116494  0.561232  1
  Fe  Fe172  1  0.124996  0.116494  0.561232  1
  Fe  Fe173  1  0.501854  0.089196  0.596347  1
  Fe  Fe174  1  0.001854  0.089196  0.596347  1
  Fe  Fe175  1  0.609987  0.343268  0.550969  1
  Fe  Fe176  1  0.109987  0.343268  0.550969  1
  Fe  Fe177  1  0.368340  0.009466  0.547544  1
  Fe  Fe178  1  0.868340  0.009466  0.547544  1
  Fe  Fe179  1  0.259830  0.755923  0.593060  1
  Fe  Fe180  1  0.759830  0.755923  0.593060  1
  Fe  Fe181  1  0.332096  0.314718  0.612522  1
  Fe  Fe182  1  0.832096  0.314718  0.612522  1
  Fe  Fe183  1  0.440933  0.568691  0.567181  1
  Fe  Fe184  1  0.940933  0.568691  0.567181  1
  Fe  Fe185  1  0.574999  0.944223  0.560574  1
  Fe  Fe186  1  0.074999  0.944223  0.560574  1
  Fe  Fe187  1  0.466884  0.690243  0.606120  1
  Fe  Fe188  1  0.966884  0.690243  0.606120  1
  Fe  Fe189  1  0.116459  0.409006  0.598329  1
  Fe  Fe190  1  0.616459  0.409006  0.598329  1
  Fe  Fe191  1  0.224700  0.662840  0.552914  1
  Fe  Fe192  1  0.724700  0.662840  0.552914  1
  Fe  Fe193  1  0.951929  0.094584  0.684909  1
  Fe  Fe194  1  0.451929  0.094584  0.684909  1
  Fe  Fe195  1  0.060145  0.347764  0.639620  1
  Fe  Fe196  1  0.560145  0.347764  0.639620  1
  Fe  Fe197  1  0.124886  0.580314  0.715107  1
  Fe  Fe198  1  0.624886  0.580314  0.715107  1
  Fe  Fe199  1  0.235623  0.828681  0.669868  1
  Fe  Fe200  1  0.735623  0.828681  0.669868  1
  Fe  Fe201  1  0.059643  0.659707  0.671716  1
  Fe  Fe202  1  0.559643  0.659707  0.671716  1
  Fe  Fe203  1  0.948208  0.413373  0.715697  1
  Fe  Fe204  1  0.448208  0.413373  0.715697  1
  Fe  Fe205  1  0.979798  0.183218  0.725303  1
  Fe  Fe206  1  0.479798  0.183218  0.725303  1
  Fe  Fe207  1  0.090136  0.434867  0.680630  1
  Fe  Fe208  1  0.590136  0.434867  0.680630  1
  Fe  Fe209  1  0.286724  0.262858  0.653301  1
  Fe  Fe210  1  0.786724  0.262858  0.653301  1
  Fe  Fe211  1  0.179687  0.009052  0.699731  1
  Fe  Fe212  1  0.679687  0.009052  0.699731  1
  Fe  Fe213  1  0.024657  0.901601  0.658090  1
  Fe  Fe214  1  0.524657  0.901601  0.658090  1
  Fe  Fe215  1  0.917756  0.645332  0.703697  1
  Fe  Fe216  1  0.417756  0.645332  0.703697  1
  Fe  Fe217  1  0.299947  0.359911  0.696909  1
  Fe  Fe218  1  0.799947  0.359911  0.696909  1
  Fe  Fe219  1  0.408763  0.608737  0.652097  1
  Fe  Fe220  1  0.908763  0.608737  0.652097  1
  Fe  Fe221  1  0.283706  0.581983  0.687435  1
  Fe  Fe222  1  0.783706  0.581983  0.687435  1
  Fe  Fe223  1  0.393937  0.834709  0.642143  1
  Fe  Fe224  1  0.893937  0.834709  0.642143  1
  Fe  Fe225  1  0.152169  0.500923  0.638525  1
  Fe  Fe226  1  0.652169  0.500923  0.638525  1
  Fe  Fe227  1  0.043157  0.247635  0.684050  1
  Fe  Fe228  1  0.543157  0.247635  0.684050  1
  Fe  Fe229  1  0.108499  0.809550  0.703039  1
  Fe  Fe230  1  0.608499  0.809550  0.703039  1
  Fe  Fe231  1  0.225315  0.060036  0.658321  1
  Fe  Fe232  1  0.725315  0.060036  0.658321  1
  Fe  Fe233  1  0.358706  0.437535  0.651534  1
  Fe  Fe234  1  0.858706  0.437535  0.651534  1
  Fe  Fe235  1  0.251111  0.184619  0.697468  1
  Fe  Fe236  1  0.751111  0.184619  0.697468  1
  Fe  Fe237  1  0.900614  0.899578  0.689657  1
  Fe  Fe238  1  0.400614  0.899578  0.689657  1
  Fe  Fe239  1  0.009140  0.154801  0.643572  1
  Fe  Fe240  1  0.509140  0.154801  0.643572  1
  C  C241  1  0.664368  0.046833  0.351922  1
  C  C242  1  0.164368  0.046833  0.351922  1
  C  C243  1  0.769696  0.301467  0.306274  1
  C  C244  1  0.269696  0.301467  0.306274  1
  C  C245  1  0.921029  0.029977  0.348093  1
  C  C246  1  0.421029  0.029977  0.348093  1
  C  C247  1  0.027416  0.286244  0.303270  1
  C  C248  1  0.527416  0.286244  0.303270  1
  C  C249  1  0.025766  0.762369  0.306042  1
  C  C250  1  0.525766  0.762369  0.306042  1
  C  C251  1  0.913574  0.510366  0.351874  1
  C  C252  1  0.413574  0.510366  0.351874  1
  C  C253  1  0.154038  0.530585  0.355210  1
  C  C254  1  0.654038  0.530585  0.355210  1
  C  C255  1  0.260857  0.785872  0.309561  1
  C  C256  1  0.760857  0.785872  0.309561  1
  C  C257  1  0.447428  0.539929  0.442916  1
  C  C258  1  0.947428  0.539929  0.442916  1
  C  C259  1  0.555086  0.794264  0.397363  1
  C  C260  1  0.055086  0.794264  0.397363  1
  C  C261  1  0.704040  0.522076  0.439119  1
  C  C262  1  0.204040  0.522076  0.439119  1
  C  C263  1  0.812400  0.775966  0.393668  1
  C  C264  1  0.312400  0.775966  0.393668  1
  C  C265  1  0.805769  0.255951  0.397172  1
  C  C266  1  0.305769  0.255951  0.397172  1
  C  C267  1  0.697560  0.001967  0.442737  1
  C  C268  1  0.197560  0.001967  0.442737  1
  C  C269  1  0.937351  0.022275  0.446077  1
  C  C270  1  0.437351  0.022275  0.446077  1
  C  C271  1  0.045749  0.276073  0.400585  1
  C  C272  1  0.545749  0.276073  0.400585  1
  C  C273  1  0.231137  0.031798  0.533871  1
  C  C274  1  0.731137  0.031798  0.533871  1
  C  C275  1  0.339025  0.285995  0.488326  1
  C  C276  1  0.839025  0.285995  0.488326  1
  C  C277  1  0.487830  0.013734  0.530062  1
  C  C278  1  0.987830  0.013734  0.530062  1
  C  C279  1  0.595899  0.267849  0.484617  1
  C  C280  1  0.095899  0.267849  0.484617  1
  C  C281  1  0.589416  0.747970  0.488192  1
  C  C282  1  0.089416  0.747970  0.488192  1
  C  C283  1  0.481464  0.493606  0.533723  1
  C  C284  1  0.981464  0.493606  0.533723  1
  C  C285  1  0.721168  0.513896  0.537025  1
  C  C286  1  0.221168  0.513896  0.537025  1
  C  C287  1  0.829425  0.767950  0.491587  1
  C  C288  1  0.329425  0.767950  0.491587  1
  C  C289  1  0.015011  0.523474  0.624767  1
  C  C290  1  0.515011  0.523474  0.624767  1
  C  C291  1  0.122986  0.777686  0.579284  1
  C  C292  1  0.622986  0.777686  0.579284  1
  C  C293  1  0.271474  0.505428  0.621004  1
  C  C294  1  0.771474  0.505428  0.621004  1
  C  C295  1  0.379656  0.759612  0.575612  1
  C  C296  1  0.879656  0.759612  0.575612  1
  C  C297  1  0.373270  0.239389  0.579092  1
  C  C298  1  0.873270  0.239389  0.579092  1
  C  C299  1  0.265812  0.985249  0.624836  1
  C  C300  1  0.765812  0.985249  0.624836  1
  C  C301  1  0.504962  0.005595  0.627996  1
  C  C302  1  0.004962  0.005595  0.627996  1
  C  C303  1  0.613225  0.259493  0.582608  1
  C  C304  1  0.113225  0.259493  0.582608  1
  C  C305  1  0.800024  0.017061  0.715936  1
  C  C306  1  0.300024  0.017061  0.715936  1
  C  C307  1  0.906844  0.269805  0.669845  1
  C  C308  1  0.406844  0.269805  0.669845  1
  C  C309  1  0.054962  0.997522  0.712292  1
  C  C310  1  0.554962  0.997522  0.712292  1
  C  C311  1  0.163851  0.250815  0.666906  1
  C  C312  1  0.663851  0.250815  0.666906  1
  C  C313  1  0.156532  0.732438  0.669885  1
  C  C314  1  0.656532  0.732438  0.669885  1
  C  C315  1  0.051101  0.477781  0.715567  1
  C  C316  1  0.551101  0.477781  0.715567  1
  C  C317  1  0.286002  0.500584  0.719291  1
  C  C318  1  0.786002  0.500584  0.719291  1
  C  C319  1  0.396541  0.751036  0.673750  1
  C  C320  1  0.896541  0.751036  0.673750  1
