# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.86121074
_cell_length_b   12.02976425
_cell_length_c   47.80925059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.38000067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe208 C104'
_cell_volume   6250.27652319
_cell_formula_units_Z   104
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  0.833180  0.061669  0.297004  1
  Fe  Fe2  1  0.381976  0.109445  0.279808  1
  Fe  Fe3  1  0.881976  0.609445  0.279808  1
  Fe  Fe4  1  0.333180  0.561669  0.297004  1
  Fe  Fe5  1  0.009504  0.854881  0.288796  1
  Fe  Fe6  1  0.457350  0.809517  0.306265  1
  Fe  Fe7  1  0.957350  0.309517  0.306265  1
  Fe  Fe8  1  0.509504  0.354881  0.288796  1
  Fe  Fe9  1  0.054750  0.054250  0.308120  1
  Fe  Fe10  1  0.603563  0.101968  0.291190  1
  Fe  Fe11  1  0.103563  0.601968  0.291190  1
  Fe  Fe12  1  0.554750  0.554250  0.308120  1
  Fe  Fe13  1  0.792105  0.868349  0.279596  1
  Fe  Fe14  1  0.241581  0.818375  0.296302  1
  Fe  Fe15  1  0.741581  0.318375  0.296302  1
  Fe  Fe16  1  0.292105  0.368349  0.279596  1
  Fe  Fe17  1  0.735705  0.968291  0.331551  1
  Fe  Fe18  1  0.284621  0.015484  0.314432  1
  Fe  Fe19  1  0.784621  0.515484  0.314432  1
  Fe  Fe20  1  0.235705  0.468291  0.331551  1
  Fe  Fe21  1  0.908808  0.763458  0.323361  1
  Fe  Fe22  1  0.360866  0.715515  0.340588  1
  Fe  Fe23  1  0.860866  0.215515  0.340588  1
  Fe  Fe24  1  0.408808  0.263458  0.323361  1
  Fe  Fe25  1  0.955630  0.961856  0.342907  1
  Fe  Fe26  1  0.504209  0.008487  0.325664  1
  Fe  Fe27  1  0.004209  0.508487  0.325664  1
  Fe  Fe28  1  0.455630  0.461856  0.342907  1
  Fe  Fe29  1  0.690394  0.770016  0.312634  1
  Fe  Fe30  1  0.141530  0.722537  0.329783  1
  Fe  Fe31  1  0.641530  0.222537  0.329783  1
  Fe  Fe32  1  0.190394  0.270016  0.312634  1
  Fe  Fe33  1  0.638916  0.874785  0.365987  1
  Fe  Fe34  1  0.188419  0.921455  0.348859  1
  Fe  Fe35  1  0.688419  0.421455  0.348859  1
  Fe  Fe36  1  0.138916  0.374785  0.365987  1
  Fe  Fe37  1  0.810426  0.670831  0.358075  1
  Fe  Fe38  1  0.261910  0.623437  0.375280  1
  Fe  Fe39  1  0.761910  0.123437  0.375280  1
  Fe  Fe40  1  0.310426  0.170831  0.358075  1
  Fe  Fe41  1  0.858080  0.868367  0.377091  1
  Fe  Fe42  1  0.406515  0.914938  0.359860  1
  Fe  Fe43  1  0.906515  0.414938  0.359860  1
  Fe  Fe44  1  0.358080  0.368367  0.377091  1
  Fe  Fe45  1  0.592298  0.676072  0.346949  1
  Fe  Fe46  1  0.043770  0.629588  0.364299  1
  Fe  Fe47  1  0.543770  0.129588  0.364299  1
  Fe  Fe48  1  0.092298  0.176072  0.346949  1
  Fe  Fe49  1  0.541259  0.781535  0.400456  1
  Fe  Fe50  1  0.089818  0.828438  0.383254  1
  Fe  Fe51  1  0.589818  0.328438  0.383254  1
  Fe  Fe52  1  0.041259  0.281535  0.400456  1
  Fe  Fe53  1  0.712787  0.577056  0.392686  1
  Fe  Fe54  1  0.164436  0.530021  0.409829  1
  Fe  Fe55  1  0.664436  0.030021  0.409829  1
  Fe  Fe56  1  0.212787  0.077056  0.392686  1
  Fe  Fe57  1  0.760384  0.775284  0.411628  1
  Fe  Fe58  1  0.309150  0.821810  0.394342  1
  Fe  Fe59  1  0.809150  0.321810  0.394342  1
  Fe  Fe60  1  0.260384  0.275284  0.411628  1
  Fe  Fe61  1  0.494812  0.582909  0.381504  1
  Fe  Fe62  1  0.946093  0.536437  0.398780  1
  Fe  Fe63  1  0.446093  0.036437  0.398780  1
  Fe  Fe64  1  0.994812  0.082909  0.381504  1
  Fe  Fe65  1  0.443922  0.688292  0.434959  1
  Fe  Fe66  1  0.992809  0.735007  0.417765  1
  Fe  Fe67  1  0.492809  0.235007  0.417765  1
  Fe  Fe68  1  0.943922  0.188292  0.434959  1
  Fe  Fe69  1  0.615728  0.483702  0.427075  1
  Fe  Fe70  1  0.067191  0.436747  0.444247  1
  Fe  Fe71  1  0.567191  0.936747  0.444247  1
  Fe  Fe72  1  0.115728  0.983702  0.427075  1
  Fe  Fe73  1  0.662700  0.682114  0.446107  1
  Fe  Fe74  1  0.211456  0.728625  0.428840  1
  Fe  Fe75  1  0.711456  0.228625  0.428840  1
  Fe  Fe76  1  0.162700  0.182114  0.446107  1
  Fe  Fe77  1  0.397195  0.489794  0.415964  1
  Fe  Fe78  1  0.848410  0.443251  0.433234  1
  Fe  Fe79  1  0.348410  0.943251  0.433234  1
  Fe  Fe80  1  0.897195  0.989794  0.415964  1
  Fe  Fe81  1  0.346491  0.595065  0.469469  1
  Fe  Fe82  1  0.895323  0.641758  0.452270  1
  Fe  Fe83  1  0.395323  0.141758  0.452270  1
  Fe  Fe84  1  0.846491  0.095065  0.469469  1
  Fe  Fe85  1  0.518327  0.390420  0.461522  1
  Fe  Fe86  1  0.969563  0.343682  0.478714  1
  Fe  Fe87  1  0.469563  0.843682  0.478714  1
  Fe  Fe88  1  0.018327  0.890420  0.461522  1
  Fe  Fe89  1  0.565106  0.588989  0.480586  1
  Fe  Fe90  1  0.113863  0.635459  0.463310  1
  Fe  Fe91  1  0.613863  0.135459  0.463310  1
  Fe  Fe92  1  0.065106  0.088989  0.480586  1
  Fe  Fe93  1  0.299558  0.396559  0.450429  1
  Fe  Fe94  1  0.750787  0.350050  0.467696  1
  Fe  Fe95  1  0.250787  0.850050  0.467696  1
  Fe  Fe96  1  0.799558  0.896559  0.450429  1
  Fe  Fe97  1  0.248800  0.501968  0.503961  1
  Fe  Fe98  1  0.797613  0.548674  0.486764  1
  Fe  Fe99  1  0.297613  0.048674  0.486764  1
  Fe  Fe100  1  0.748800  0.001968  0.503961  1
  Fe  Fe101  1  0.420677  0.297300  0.496000  1
  Fe  Fe102  1  0.871864  0.250595  0.513197  1
  Fe  Fe103  1  0.371864  0.750595  0.513197  1
  Fe  Fe104  1  0.920677  0.797300  0.496000  1
  Fe  Fe105  1  0.467527  0.495871  0.515058  1
  Fe  Fe106  1  0.016282  0.542346  0.497787  1
  Fe  Fe107  1  0.516282  0.042346  0.497787  1
  Fe  Fe108  1  0.967527  0.995871  0.515058  1
  Fe  Fe109  1  0.201950  0.303397  0.484903  1
  Fe  Fe110  1  0.653195  0.256922  0.502174  1
  Fe  Fe111  1  0.153195  0.756922  0.502174  1
  Fe  Fe112  1  0.701950  0.803397  0.484903  1
  Fe  Fe113  1  0.151150  0.408849  0.538440  1
  Fe  Fe114  1  0.699914  0.455587  0.521248  1
  Fe  Fe115  1  0.199914  0.955587  0.521248  1
  Fe  Fe116  1  0.651150  0.908849  0.538440  1
  Fe  Fe117  1  0.322986  0.204204  0.530492  1
  Fe  Fe118  1  0.774154  0.157511  0.547692  1
  Fe  Fe119  1  0.274154  0.657511  0.547692  1
  Fe  Fe120  1  0.822986  0.704204  0.530492  1
  Fe  Fe121  1  0.369919  0.402710  0.549533  1
  Fe  Fe122  1  0.918690  0.449219  0.532265  1
  Fe  Fe123  1  0.418690  0.949219  0.532265  1
  Fe  Fe124  1  0.869919  0.902710  0.549533  1
  Fe  Fe125  1  0.104371  0.210279  0.519376  1
  Fe  Fe126  1  0.555614  0.163809  0.536651  1
  Fe  Fe127  1  0.055614  0.663809  0.536651  1
  Fe  Fe128  1  0.604371  0.710279  0.519376  1
  Fe  Fe129  1  0.053749  0.315567  0.572887  1
  Fe  Fe130  1  0.602285  0.362522  0.555714  1
  Fe  Fe131  1  0.102285  0.862522  0.555714  1
  Fe  Fe132  1  0.553749  0.815567  0.572887  1
  Fe  Fe133  1  0.225554  0.110977  0.565002  1
  Fe  Fe134  1  0.676668  0.064262  0.582197  1
  Fe  Fe135  1  0.176668  0.564262  0.582197  1
  Fe  Fe136  1  0.725554  0.610977  0.565002  1
  Fe  Fe137  1  0.272282  0.309475  0.583997  1
  Fe  Fe138  1  0.821067  0.356017  0.566728  1
  Fe  Fe139  1  0.321067  0.856017  0.566728  1
  Fe  Fe140  1  0.772282  0.809475  0.583997  1
  Fe  Fe141  1  0.006777  0.117154  0.553854  1
  Fe  Fe142  1  0.458021  0.070643  0.571121  1
  Fe  Fe143  1  0.958021  0.570643  0.571121  1
  Fe  Fe144  1  0.506777  0.617154  0.553854  1
  Fe  Fe145  1  0.956690  0.222213  0.607276  1
  Fe  Fe146  1  0.505041  0.269248  0.590132  1
  Fe  Fe147  1  0.005041  0.769248  0.590132  1
  Fe  Fe148  1  0.456690  0.722213  0.607276  1
  Fe  Fe149  1  0.128218  0.017734  0.599505  1
  Fe  Fe150  1  0.579659  0.970831  0.616708  1
  Fe  Fe151  1  0.079659  0.470831  0.616708  1
  Fe  Fe152  1  0.628218  0.517734  0.599505  1
  Fe  Fe153  1  0.174665  0.216360  0.618457  1
  Fe  Fe154  1  0.723384  0.262832  0.601182  1
  Fe  Fe155  1  0.223384  0.762832  0.601182  1
  Fe  Fe156  1  0.674665  0.716360  0.618457  1
  Fe  Fe157  1  0.909093  0.023985  0.588333  1
  Fe  Fe158  1  0.360327  0.977459  0.605619  1
  Fe  Fe159  1  0.860327  0.477459  0.605619  1
  Fe  Fe160  1  0.409093  0.523985  0.588333  1
  Fe  Fe161  1  0.859051  0.128438  0.641887  1
  Fe  Fe162  1  0.407567  0.175832  0.624681  1
  Fe  Fe163  1  0.907567  0.675832  0.624681  1
  Fe  Fe164  1  0.359051  0.628438  0.641887  1
  Fe  Fe165  1  0.030561  0.924484  0.633974  1
  Fe  Fe166  1  0.481058  0.877814  0.651102  1
  Fe  Fe167  1  0.981058  0.377814  0.651102  1
  Fe  Fe168  1  0.530561  0.424484  0.633974  1
  Fe  Fe169  1  0.077178  0.123197  0.653013  1
  Fe  Fe170  1  0.625707  0.169680  0.635662  1
  Fe  Fe171  1  0.125707  0.669680  0.635662  1
  Fe  Fe172  1  0.577178  0.623197  0.653013  1
  Fe  Fe173  1  0.811397  0.930902  0.622870  1
  Fe  Fe174  1  0.262962  0.884331  0.640101  1
  Fe  Fe175  1  0.762962  0.384331  0.640101  1
  Fe  Fe176  1  0.311397  0.430902  0.622870  1
  Fe  Fe177  1  0.760669  0.035811  0.676600  1
  Fe  Fe178  1  0.308611  0.083753  0.659373  1
  Fe  Fe179  1  0.808611  0.583753  0.659373  1
  Fe  Fe180  1  0.260669  0.535811  0.676600  1
  Fe  Fe181  1  0.933772  0.830977  0.668410  1
  Fe  Fe182  1  0.384856  0.783785  0.685530  1
  Fe  Fe183  1  0.884856  0.283785  0.685530  1
  Fe  Fe184  1  0.433772  0.330977  0.668410  1
  Fe  Fe185  1  0.979083  0.029253  0.687328  1
  Fe  Fe186  1  0.527947  0.076732  0.670179  1
  Fe  Fe187  1  0.027947  0.576732  0.670179  1
  Fe  Fe188  1  0.479083  0.529253  0.687328  1
  Fe  Fe189  1  0.713847  0.837413  0.657055  1
  Fe  Fe190  1  0.165268  0.790781  0.674298  1
  Fe  Fe191  1  0.665268  0.290781  0.674298  1
  Fe  Fe192  1  0.213847  0.337413  0.657055  1
  Fe  Fe193  1  0.659972  0.944388  0.711165  1
  Fe  Fe194  1  0.212127  0.989752  0.693697  1
  Fe  Fe195  1  0.712127  0.489752  0.693697  1
  Fe  Fe196  1  0.159972  0.444388  0.711165  1
  Fe  Fe197  1  0.836297  0.737600  0.702958  1
  Fe  Fe198  1  0.287501  0.689824  0.720154  1
  Fe  Fe199  1  0.787501  0.189824  0.720154  1
  Fe  Fe200  1  0.336297  0.237600  0.702958  1
  Fe  Fe201  1  0.877372  0.930920  0.720365  1
  Fe  Fe202  1  0.427896  0.980893  0.703660  1
  Fe  Fe203  1  0.927896  0.480893  0.703660  1
  Fe  Fe204  1  0.377372  0.430920  0.720365  1
  Fe  Fe205  1  0.614727  0.745019  0.691841  1
  Fe  Fe206  1  0.065914  0.697301  0.708772  1
  Fe  Fe207  1  0.565914  0.197301  0.708772  1
  Fe  Fe208  1  0.114727  0.245019  0.691841  1
  C  C209  1  0.644735  0.936062  0.301650  1
  C  C210  1  0.195677  0.983032  0.284141  1
  C  C211  1  0.695677  0.483032  0.284141  1
  C  C212  1  0.144735  0.436062  0.301650  1
  C  C213  1  0.946335  0.731703  0.284308  1
  C  C214  1  0.397327  0.684148  0.301483  1
  C  C215  1  0.897327  0.184148  0.301483  1
  C  C216  1  0.446335  0.231703  0.284308  1
  C  C217  1  0.548048  0.842126  0.336150  1
  C  C218  1  0.096943  0.888823  0.319161  1
  C  C219  1  0.596943  0.388823  0.319161  1
  C  C220  1  0.048048  0.342126  0.336150  1
  C  C221  1  0.847288  0.639010  0.319008  1
  C  C222  1  0.298488  0.591712  0.336198  1
  C  C223  1  0.798488  0.091712  0.336198  1
  C  C224  1  0.347288  0.139010  0.319008  1
  C  C225  1  0.450527  0.748839  0.370592  1
  C  C226  1  0.999477  0.795469  0.353340  1
  C  C227  1  0.499477  0.295469  0.353340  1
  C  C228  1  0.950527  0.248839  0.370592  1
  C  C229  1  0.749543  0.545995  0.353597  1
  C  C230  1  0.200778  0.498802  0.370726  1
  C  C231  1  0.700778  0.998802  0.370726  1
  C  C232  1  0.249543  0.045995  0.353597  1
  C  C233  1  0.352956  0.655799  0.405119  1
  C  C234  1  0.901931  0.702414  0.387923  1
  C  C235  1  0.401931  0.202414  0.387923  1
  C  C236  1  0.852956  0.155799  0.405119  1
  C  C237  1  0.651908  0.452311  0.387968  1
  C  C238  1  0.103130  0.405581  0.405125  1
  C  C239  1  0.603130  0.905581  0.405125  1
  C  C240  1  0.151908  0.952311  0.387968  1
  C  C241  1  0.255509  0.562590  0.439633  1
  C  C242  1  0.804354  0.609277  0.422431  1
  C  C243  1  0.304354  0.109277  0.422431  1
  C  C244  1  0.755509  0.062590  0.439633  1
  C  C245  1  0.554376  0.359283  0.422403  1
  C  C246  1  0.005538  0.312538  0.439592  1
  C  C247  1  0.505538  0.812538  0.439592  1
  C  C248  1  0.054376  0.859283  0.422403  1
  C  C249  1  0.157924  0.469428  0.474110  1
  C  C250  1  0.706764  0.516092  0.456914  1
  C  C251  1  0.206764  0.016092  0.456914  1
  C  C252  1  0.657924  0.969428  0.474110  1
  C  C253  1  0.456776  0.266129  0.456885  1
  C  C254  1  0.907950  0.219434  0.474081  1
  C  C255  1  0.407950  0.719434  0.474081  1
  C  C256  1  0.956776  0.766129  0.456885  1
  C  C257  1  0.060307  0.376314  0.508580  1
  C  C258  1  0.609170  0.422954  0.491381  1
  C  C259  1  0.109170  0.922954  0.491381  1
  C  C260  1  0.560307  0.876314  0.508580  1
  C  C261  1  0.359154  0.172981  0.491381  1
  C  C262  1  0.810323  0.126288  0.508581  1
  C  C263  1  0.310323  0.626288  0.508581  1
  C  C264  1  0.859154  0.672981  0.491381  1
  C  C265  1  0.962713  0.283177  0.543048  1
  C  C266  1  0.511553  0.329840  0.525851  1
  C  C267  1  0.011553  0.829840  0.525851  1
  C  C268  1  0.462713  0.783177  0.543048  1
  C  C269  1  0.261527  0.079834  0.525881  1
  C  C270  1  0.712701  0.033140  0.543077  1
  C  C271  1  0.212701  0.533140  0.543077  1
  C  C272  1  0.761527  0.579834  0.525881  1
  C  C273  1  0.865123  0.189991  0.577530  1
  C  C274  1  0.413968  0.236679  0.560329  1
  C  C275  1  0.913968  0.736679  0.560329  1
  C  C276  1  0.365123  0.689991  0.577530  1
  C  C277  1  0.163939  0.986731  0.560369  1
  C  C278  1  0.615101  0.939986  0.577559  1
  C  C279  1  0.115101  0.439986  0.577559  1
  C  C280  1  0.663939  0.486731  0.560369  1
  C  C281  1  0.767546  0.096855  0.612039  1
  C  C282  1  0.316521  0.143470  0.594843  1
  C  C283  1  0.816521  0.643470  0.594843  1
  C  C284  1  0.267546  0.596855  0.612039  1
  C  C285  1  0.066347  0.893688  0.594837  1
  C  C286  1  0.517568  0.846958  0.611993  1
  C  C287  1  0.017568  0.346958  0.611993  1
  C  C288  1  0.566347  0.393688  0.594837  1
  C  C289  1  0.670000  0.003800  0.646622  1
  C  C290  1  0.218950  0.050430  0.629369  1
  C  C291  1  0.718950  0.550430  0.629369  1
  C  C292  1  0.170000  0.503800  0.646622  1
  C  C293  1  0.968699  0.800467  0.629236  1
  C  C294  1  0.419934  0.753274  0.646365  1
  C  C295  1  0.919934  0.253274  0.646365  1
  C  C296  1  0.468699  0.300467  0.629236  1
  C  C297  1  0.572534  0.910445  0.680801  1
  C  C298  1  0.121429  0.957143  0.663812  1
  C  C299  1  0.621429  0.457143  0.663812  1
  C  C300  1  0.072534  0.410445  0.680801  1
  C  C301  1  0.870989  0.707556  0.663763  1
  C  C302  1  0.322189  0.660259  0.680953  1
  C  C303  1  0.822189  0.160259  0.680953  1
  C  C304  1  0.370989  0.207556  0.663763  1
  C  C305  1  0.473800  0.816236  0.715821  1
  C  C306  1  0.024742  0.863206  0.698312  1
  C  C307  1  0.524742  0.363206  0.698312  1
  C  C308  1  0.973800  0.316236  0.715821  1
  C  C309  1  0.772150  0.615121  0.698478  1
  C  C310  1  0.223142  0.567565  0.715654  1
  C  C311  1  0.723142  0.067565  0.715654  1
  C  C312  1  0.272150  0.115121  0.698478  1
