# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82777011
_cell_length_b   14.75927821
_cell_length_c   49.00089486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.21475658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe216 C108'
_cell_volume   6302.01048455
_cell_formula_units_Z   108
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  0.425748  0.591954  0.338270  1
  Fe  Fe2  1  0.092414  0.258621  0.338270  1
  Fe  Fe3  1  0.925511  0.640126  0.286777  1
  Fe  Fe4  1  0.675452  0.616755  0.312384  1
  Fe  Fe5  1  0.759081  0.925288  0.338270  1
  Fe  Fe6  1  0.592178  0.306792  0.286777  1
  Fe  Fe7  1  0.342119  0.283422  0.312384  1
  Fe  Fe8  1  0.258845  0.973459  0.286777  1
  Fe  Fe9  1  0.008785  0.950089  0.312384  1
  Fe  Fe10  1  0.214864  0.497786  0.273168  1
  Fe  Fe11  1  0.881531  0.164453  0.273168  1
  Fe  Fe12  1  0.965704  0.475717  0.298235  1
  Fe  Fe13  1  0.713151  0.454821  0.323513  1
  Fe  Fe14  1  0.548197  0.831119  0.273168  1
  Fe  Fe15  1  0.632371  0.142384  0.298235  1
  Fe  Fe16  1  0.379817  0.121487  0.323513  1
  Fe  Fe17  1  0.299038  0.809051  0.298235  1
  Fe  Fe18  1  0.046484  0.788154  0.323513  1
  Fe  Fe19  1  0.179238  0.630643  0.313990  1
  Fe  Fe20  1  0.845904  0.297309  0.313990  1
  Fe  Fe21  1  0.928916  0.606703  0.339253  1
  Fe  Fe22  1  0.429071  0.656104  0.288264  1
  Fe  Fe23  1  0.512571  0.963976  0.313990  1
  Fe  Fe24  1  0.595583  0.273370  0.339253  1
  Fe  Fe25  1  0.095738  0.322770  0.288264  1
  Fe  Fe26  1  0.262250  0.940036  0.339253  1
  Fe  Fe27  1  0.762404  0.989437  0.288264  1
  Fe  Fe28  1  0.209757  0.440446  0.322801  1
  Fe  Fe29  1  0.876424  0.107113  0.322801  1
  Fe  Fe30  1  0.717379  0.493457  0.273110  1
  Fe  Fe31  1  0.462485  0.466038  0.297317  1
  Fe  Fe32  1  0.543091  0.773780  0.322801  1
  Fe  Fe33  1  0.384046  0.160124  0.273110  1
  Fe  Fe34  1  0.129152  0.132705  0.297317  1
  Fe  Fe35  1  0.050713  0.826790  0.273110  1
  Fe  Fe36  1  0.795818  0.799371  0.297317  1
  Fe  Fe37  1  0.673696  0.519648  0.415038  1
  Fe  Fe38  1  0.340363  0.186314  0.415038  1
  Fe  Fe39  1  0.174784  0.567877  0.363747  1
  Fe  Fe40  1  0.923588  0.543917  0.389232  1
  Fe  Fe41  1  0.007030  0.852981  0.415038  1
  Fe  Fe42  1  0.841451  0.234544  0.363747  1
  Fe  Fe43  1  0.590255  0.210583  0.389232  1
  Fe  Fe44  1  0.508118  0.901210  0.363747  1
  Fe  Fe45  1  0.256921  0.877250  0.389232  1
  Fe  Fe46  1  0.462204  0.430979  0.349409  1
  Fe  Fe47  1  0.128870  0.097646  0.349409  1
  Fe  Fe48  1  0.211334  0.406661  0.375128  1
  Fe  Fe49  1  0.960209  0.382542  0.400763  1
  Fe  Fe50  1  0.795537  0.764312  0.349409  1
  Fe  Fe51  1  0.878001  0.073327  0.375128  1
  Fe  Fe52  1  0.626876  0.049209  0.400763  1
  Fe  Fe53  1  0.544668  0.739994  0.375128  1
  Fe  Fe54  1  0.293542  0.715875  0.400763  1
  Fe  Fe55  1  0.428412  0.558507  0.390655  1
  Fe  Fe56  1  0.095079  0.225174  0.390655  1
  Fe  Fe57  1  0.177586  0.534579  0.416274  1
  Fe  Fe58  1  0.678852  0.582460  0.364940  1
  Fe  Fe59  1  0.761745  0.891840  0.390655  1
  Fe  Fe60  1  0.844253  0.201246  0.416274  1
  Fe  Fe61  1  0.345519  0.249127  0.364940  1
  Fe  Fe62  1  0.510920  0.867912  0.416274  1
  Fe  Fe63  1  0.012186  0.915793  0.364940  1
  Fe  Fe64  1  0.457034  0.367705  0.399554  1
  Fe  Fe65  1  0.123700  0.034372  0.399554  1
  Fe  Fe66  1  0.957451  0.415115  0.348177  1
  Fe  Fe67  1  0.707766  0.391670  0.373832  1
  Fe  Fe68  1  0.790367  0.701038  0.399554  1
  Fe  Fe69  1  0.624117  0.081782  0.348177  1
  Fe  Fe70  1  0.374432  0.058337  0.373832  1
  Fe  Fe71  1  0.290784  0.748448  0.348177  1
  Fe  Fe72  1  0.041099  0.725004  0.373832  1
  Fe  Fe73  1  0.922070  0.447584  0.491938  1
  Fe  Fe74  1  0.588737  0.114251  0.491938  1
  Fe  Fe75  1  0.423240  0.495626  0.440692  1
  Fe  Fe76  1  0.172521  0.471695  0.466280  1
  Fe  Fe77  1  0.255403  0.780918  0.491938  1
  Fe  Fe78  1  0.089907  0.162292  0.440692  1
  Fe  Fe79  1  0.839188  0.138361  0.466280  1
  Fe  Fe80  1  0.756573  0.828959  0.440692  1
  Fe  Fe81  1  0.505855  0.805028  0.466280  1
  Fe  Fe82  1  0.710412  0.358311  0.426375  1
  Fe  Fe83  1  0.377079  0.024978  0.426375  1
  Fe  Fe84  1  0.460166  0.334161  0.451986  1
  Fe  Fe85  1  0.209350  0.310272  0.477635  1
  Fe  Fe86  1  0.043746  0.691644  0.426375  1
  Fe  Fe87  1  0.126832  0.000828  0.451986  1
  Fe  Fe88  1  0.876016  0.976939  0.477635  1
  Fe  Fe89  1  0.793499  0.667494  0.451986  1
  Fe  Fe90  1  0.542683  0.643605  0.477635  1
  Fe  Fe91  1  0.676570  0.486382  0.467535  1
  Fe  Fe92  1  0.343236  0.153049  0.467535  1
  Fe  Fe93  1  0.426043  0.462386  0.493146  1
  Fe  Fe94  1  0.926959  0.510462  0.441911  1
  Fe  Fe95  1  0.009903  0.819715  0.467535  1
  Fe  Fe96  1  0.092710  0.129053  0.493146  1
  Fe  Fe97  1  0.593626  0.177129  0.441911  1
  Fe  Fe98  1  0.759377  0.795720  0.493146  1
  Fe  Fe99  1  0.260293  0.843795  0.441911  1
  Fe  Fe100  1  0.705293  0.295414  0.476399  1
  Fe  Fe101  1  0.371960  0.962080  0.476399  1
  Fe  Fe102  1  0.206539  0.343651  0.425206  1
  Fe  Fe103  1  0.955955  0.319518  0.450761  1
  Fe  Fe104  1  0.038626  0.628747  0.476399  1
  Fe  Fe105  1  0.873206  0.010318  0.425206  1
  Fe  Fe106  1  0.622622  0.986184  0.450761  1
  Fe  Fe107  1  0.539872  0.676985  0.425206  1
  Fe  Fe108  1  0.289288  0.652851  0.450761  1
  Fe  Fe109  1  0.170435  0.375564  0.568831  1
  Fe  Fe110  1  0.837102  0.042231  0.568831  1
  Fe  Fe111  1  0.671562  0.423536  0.517567  1
  Fe  Fe112  1  0.420784  0.399657  0.543212  1
  Fe  Fe113  1  0.503768  0.708897  0.568831  1
  Fe  Fe114  1  0.338228  0.090203  0.517567  1
  Fe  Fe115  1  0.087451  0.066324  0.543212  1
  Fe  Fe116  1  0.004895  0.756870  0.517567  1
  Fe  Fe117  1  0.754117  0.732991  0.543212  1
  Fe  Fe118  1  0.958776  0.286270  0.503271  1
  Fe  Fe119  1  0.625442  0.952937  0.503271  1
  Fe  Fe120  1  0.708340  0.262152  0.528922  1
  Fe  Fe121  1  0.457707  0.238174  0.554537  1
  Fe  Fe122  1  0.292109  0.619603  0.503271  1
  Fe  Fe123  1  0.375006  0.928819  0.528922  1
  Fe  Fe124  1  0.124374  0.904841  0.554537  1
  Fe  Fe125  1  0.041673  0.595485  0.528922  1
  Fe  Fe126  1  0.791041  0.571508  0.554537  1
  Fe  Fe127  1  0.924980  0.414326  0.544451  1
  Fe  Fe128  1  0.591646  0.080992  0.544451  1
  Fe  Fe129  1  0.674383  0.390223  0.570034  1
  Fe  Fe130  1  0.175587  0.438400  0.518805  1
  Fe  Fe131  1  0.258313  0.747659  0.544451  1
  Fe  Fe132  1  0.341050  0.056889  0.570034  1
  Fe  Fe133  1  0.842253  0.105067  0.518805  1
  Fe  Fe134  1  0.007716  0.723556  0.570034  1
  Fe  Fe135  1  0.508920  0.771733  0.518805  1
  Fe  Fe136  1  0.953890  0.223387  0.553307  1
  Fe  Fe137  1  0.620557  0.890054  0.553307  1
  Fe  Fe138  1  0.454841  0.271427  0.502061  1
  Fe  Fe139  1  0.204342  0.247443  0.527683  1
  Fe  Fe140  1  0.287224  0.556721  0.553307  1
  Fe  Fe141  1  0.121507  0.938094  0.502061  1
  Fe  Fe142  1  0.871009  0.914109  0.527683  1
  Fe  Fe143  1  0.788174  0.604760  0.502061  1
  Fe  Fe144  1  0.537676  0.580776  0.527683  1
  Fe  Fe145  1  0.418245  0.303561  0.645749  1
  Fe  Fe146  1  0.084911  0.970228  0.645749  1
  Fe  Fe147  1  0.920404  0.351368  0.594454  1
  Fe  Fe148  1  0.669592  0.327361  0.620086  1
  Fe  Fe149  1  0.751578  0.636894  0.645749  1
  Fe  Fe150  1  0.587071  0.018035  0.594454  1
  Fe  Fe151  1  0.336258  0.994028  0.620086  1
  Fe  Fe152  1  0.253738  0.684702  0.594454  1
  Fe  Fe153  1  0.002925  0.660694  0.620086  1
  Fe  Fe154  1  0.207173  0.214230  0.580144  1
  Fe  Fe155  1  0.873840  0.880897  0.580144  1
  Fe  Fe156  1  0.957069  0.189994  0.605922  1
  Fe  Fe157  1  0.706271  0.166047  0.631467  1
  Fe  Fe158  1  0.540506  0.547563  0.580144  1
  Fe  Fe159  1  0.623736  0.856661  0.605922  1
  Fe  Fe160  1  0.372938  0.832714  0.631467  1
  Fe  Fe161  1  0.290403  0.523327  0.605922  1
  Fe  Fe162  1  0.039605  0.499381  0.631467  1
  Fe  Fe163  1  0.173449  0.342311  0.621389  1
  Fe  Fe164  1  0.840116  0.008978  0.621389  1
  Fe  Fe165  1  0.923064  0.318420  0.646997  1
  Fe  Fe166  1  0.423934  0.366222  0.595680  1
  Fe  Fe167  1  0.506782  0.675645  0.621389  1
  Fe  Fe168  1  0.589730  0.985087  0.646997  1
  Fe  Fe169  1  0.090601  0.032888  0.595680  1
  Fe  Fe170  1  0.256397  0.651754  0.646997  1
  Fe  Fe171  1  0.757268  0.699555  0.595680  1
  Fe  Fe172  1  0.202245  0.151383  0.630274  1
  Fe  Fe173  1  0.868912  0.818050  0.630274  1
  Fe  Fe174  1  0.703303  0.199306  0.578952  1
  Fe  Fe175  1  0.452569  0.175325  0.604574  1
  Fe  Fe176  1  0.535578  0.484716  0.630274  1
  Fe  Fe177  1  0.369970  0.865973  0.578952  1
  Fe  Fe178  1  0.119236  0.841992  0.604574  1
  Fe  Fe179  1  0.036636  0.532640  0.578952  1
  Fe  Fe180  1  0.785902  0.508659  0.604574  1
  Fe  Fe181  1  0.666422  0.232349  0.722439  1
  Fe  Fe182  1  0.333088  0.899016  0.722439  1
  Fe  Fe183  1  0.168387  0.279070  0.671551  1
  Fe  Fe184  1  0.916164  0.258607  0.696867  1
  Fe  Fe185  1  0.999755  0.565682  0.722439  1
  Fe  Fe186  1  0.835054  0.945736  0.671551  1
  Fe  Fe187  1  0.582831  0.925274  0.696867  1
  Fe  Fe188  1  0.501720  0.612403  0.671551  1
  Fe  Fe189  1  0.249498  0.591941  0.696867  1
  Fe  Fe190  1  0.455173  0.142134  0.656942  1
  Fe  Fe191  1  0.121840  0.808801  0.656942  1
  Fe  Fe192  1  0.205664  0.117379  0.682828  1
  Fe  Fe193  1  0.956018  0.094329  0.708492  1
  Fe  Fe194  1  0.788507  0.475468  0.656942  1
  Fe  Fe195  1  0.872331  0.784045  0.682828  1
  Fe  Fe196  1  0.622685  0.760995  0.708492  1
  Fe  Fe197  1  0.538998  0.450712  0.682828  1
  Fe  Fe198  1  0.289352  0.427662  0.708492  1
  Fe  Fe199  1  0.419257  0.269066  0.698214  1
  Fe  Fe200  1  0.085924  0.935733  0.698214  1
  Fe  Fe201  1  0.162051  0.240481  0.722221  1
  Fe  Fe202  1  0.673553  0.294863  0.672741  1
  Fe  Fe203  1  0.752591  0.602399  0.698214  1
  Fe  Fe204  1  0.828718  0.907148  0.722221  1
  Fe  Fe205  1  0.340220  0.961530  0.672741  1
  Fe  Fe206  1  0.495385  0.573814  0.722221  1
  Fe  Fe207  1  0.006886  0.628197  0.672741  1
  Fe  Fe208  1  0.452052  0.079085  0.706859  1
  Fe  Fe209  1  0.118719  0.745751  0.706859  1
  Fe  Fe210  1  0.951901  0.127384  0.655954  1
  Fe  Fe211  1  0.700559  0.103461  0.681392  1
  Fe  Fe212  1  0.785386  0.412418  0.706859  1
  Fe  Fe213  1  0.618568  0.794051  0.655954  1
  Fe  Fe214  1  0.367225  0.770128  0.681392  1
  Fe  Fe215  1  0.285235  0.460718  0.655954  1
  Fe  Fe216  1  0.033892  0.436795  0.681392  1
  C  C217  1  0.319886  0.547955  0.305444  1
  C  C218  1  0.986553  0.214621  0.305444  1
  C  C219  1  0.068257  0.522885  0.331063  1
  C  C220  1  0.569528  0.573518  0.279468  1
  C  C221  1  0.653220  0.881288  0.305444  1
  C  C222  1  0.734924  0.189551  0.331063  1
  C  C223  1  0.236195  0.240185  0.279468  1
  C  C224  1  0.401590  0.856218  0.331063  1
  C  C225  1  0.902861  0.906851  0.279468  1
  C  C226  1  0.277373  0.344716  0.343874  1
  C  C227  1  0.944040  0.011383  0.343874  1
  C  C228  1  0.778418  0.391843  0.292377  1
  C  C229  1  0.527693  0.368916  0.318129  1
  C  C230  1  0.610707  0.678049  0.343874  1
  C  C231  1  0.445084  0.058510  0.292377  1
  C  C232  1  0.194359  0.035583  0.318129  1
  C  C233  1  0.111751  0.725177  0.292377  1
  C  C234  1  0.861026  0.702250  0.318129  1
  C  C235  1  0.568019  0.475046  0.382241  1
  C  C236  1  0.234685  0.141713  0.382241  1
  C  C237  1  0.317262  0.451112  0.407914  1
  C  C238  1  0.818251  0.498978  0.356421  1
  C  C239  1  0.901352  0.808380  0.382241  1
  C  C240  1  0.983929  0.117779  0.407914  1
  C  C241  1  0.484918  0.165645  0.356421  1
  C  C242  1  0.650596  0.784446  0.407914  1
  C  C243  1  0.151585  0.832312  0.356421  1
  C  C244  1  0.525482  0.272281  0.420651  1
  C  C245  1  0.192148  0.938947  0.420651  1
  C  C246  1  0.026425  0.320490  0.369543  1
  C  C247  1  0.775502  0.296286  0.395052  1
  C  C248  1  0.858815  0.605614  0.420651  1
  C  C249  1  0.693092  0.987156  0.369543  1
  C  C250  1  0.442168  0.962952  0.395052  1
  C  C251  1  0.359759  0.653823  0.369543  1
  C  C252  1  0.108835  0.629619  0.395052  1
  C  C253  1  0.816229  0.402918  0.459161  1
  C  C254  1  0.482895  0.069585  0.459161  1
  C  C255  1  0.565684  0.378893  0.484789  1
  C  C256  1  0.066650  0.427055  0.433500  1
  C  C257  1  0.149562  0.736252  0.459161  1
  C  C258  1  0.232350  0.045559  0.484789  1
  C  C259  1  0.733317  0.093722  0.433500  1
  C  C260  1  0.899017  0.712226  0.484789  1
  C  C261  1  0.399983  0.760388  0.433500  1
  C  C262  1  0.773775  0.200245  0.497604  1
  C  C263  1  0.440442  0.866912  0.497604  1
  C  C264  1  0.274942  0.248304  0.446342  1
  C  C265  1  0.024270  0.224304  0.471971  1
  C  C266  1  0.107108  0.533579  0.497604  1
  C  C267  1  0.941608  0.914970  0.446342  1
  C  C268  1  0.690936  0.890971  0.471971  1
  C  C269  1  0.608275  0.581637  0.446342  1
  C  C270  1  0.357603  0.557638  0.471971  1
  C  C271  1  0.064659  0.330902  0.536047  1
  C  C272  1  0.731325  0.997568  0.536047  1
  C  C273  1  0.814184  0.306802  0.561702  1
  C  C274  1  0.315194  0.354918  0.510416  1
  C  C275  1  0.397992  0.664235  0.536047  1
  C  C276  1  0.480851  0.973468  0.561702  1
  C  C277  1  0.981860  0.021585  0.510416  1
  C  C278  1  0.147518  0.640135  0.561702  1
  C  C279  1  0.648527  0.688252  0.510416  1
  C  C280  1  0.022108  0.128207  0.574544  1
  C  C281  1  0.688774  0.794874  0.574544  1
  C  C282  1  0.523266  0.176192  0.523245  1
  C  C283  1  0.272683  0.152171  0.548863  1
  C  C284  1  0.355441  0.461541  0.574544  1
  C  C285  1  0.189932  0.842859  0.523245  1
  C  C286  1  0.939350  0.818838  0.548863  1
  C  C287  1  0.856599  0.509526  0.523245  1
  C  C288  1  0.606016  0.485505  0.548863  1
  C  C289  1  0.312895  0.258791  0.612940  1
  C  C290  1  0.979561  0.925458  0.612940  1
  C  C291  1  0.062732  0.234885  0.638703  1
  C  C292  1  0.563609  0.282758  0.587317  1
  C  C293  1  0.646228  0.592125  0.612940  1
  C  C294  1  0.729399  0.901552  0.638703  1
  C  C295  1  0.230275  0.949425  0.587317  1
  C  C296  1  0.396066  0.568219  0.638703  1
  C  C297  1  0.896942  0.616092  0.587317  1
  C  C298  1  0.270372  0.055864  0.651377  1
  C  C299  1  0.937039  0.722531  0.651377  1
  C  C300  1  0.771903  0.104182  0.600160  1
  C  C301  1  0.521276  0.080081  0.625712  1
  C  C302  1  0.603705  0.389198  0.651377  1
  C  C303  1  0.438570  0.770849  0.600160  1
  C  C304  1  0.187943  0.746748  0.625712  1
  C  C305  1  0.105237  0.437515  0.600160  1
  C  C306  1  0.854610  0.413415  0.625712  1
  C  C307  1  0.561209  0.187185  0.689655  1
  C  C308  1  0.227876  0.853852  0.689655  1
  C  C309  1  0.311064  0.161263  0.715735  1
  C  C310  1  0.812149  0.210892  0.664227  1
  C  C311  1  0.894543  0.520518  0.689655  1
  C  C312  1  0.977731  0.827930  0.715735  1
  C  C313  1  0.478816  0.877558  0.664227  1
  C  C314  1  0.644397  0.494596  0.715735  1
  C  C315  1  0.145482  0.544225  0.664227  1
  C  C316  1  0.517929  0.984589  0.728738  1
  C  C317  1  0.184595  0.651256  0.728738  1
  C  C318  1  0.019903  0.031988  0.677131  1
  C  C319  1  0.770384  0.008977  0.702676  1
  C  C320  1  0.851262  0.317922  0.728738  1
  C  C321  1  0.686569  0.698655  0.677131  1
  C  C322  1  0.437050  0.675643  0.702676  1
  C  C323  1  0.353236  0.365322  0.677131  1
  C  C324  1  0.103717  0.342310  0.702676  1
