# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64011825
_cell_length_b   20.17745971
_cell_length_c   49.14571961
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.85703472
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe252 C84'
_cell_volume   6500.92127756
_cell_formula_units_Z   84
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  0.127758  0.131166  0.289199  1
  Fe  Fe2  1  0.971968  0.455326  0.313588  1
  Fe  Fe3  1  0.289372  0.801664  0.267745  1
  Fe  Fe4  1  0.645094  0.963137  0.286715  1
  Fe  Fe5  1  0.490231  0.287407  0.309789  1
  Fe  Fe6  1  0.330929  0.611261  0.332558  1
  Fe  Fe7  1  0.458326  0.132194  0.266502  1
  Fe  Fe8  1  0.282490  0.463068  0.290523  1
  Fe  Fe9  1  0.136669  0.787611  0.312435  1
  Fe  Fe10  1  0.504113  0.943019  0.332708  1
  Fe  Fe11  1  0.809762  0.295426  0.286858  1
  Fe  Fe12  1  0.651368  0.620331  0.310413  1
  Fe  Fe13  1  0.505289  0.062557  0.308810  1
  Fe  Fe14  1  0.346273  0.389060  0.329979  1
  Fe  Fe15  1  0.655710  0.736253  0.287354  1
  Fe  Fe16  1  0.245033  0.022572  0.271307  1
  Fe  Fe17  1  0.093711  0.352333  0.294334  1
  Fe  Fe18  1  0.966108  0.677119  0.314468  1
  Fe  Fe19  1  0.743130  0.187723  0.294090  1
  Fe  Fe20  1  0.593480  0.511927  0.317000  1
  Fe  Fe21  1  0.919700  0.861083  0.272062  1
  Fe  Fe22  1  0.183349  0.896624  0.300000  1
  Fe  Fe23  1  0.026911  0.221532  0.322629  1
  Fe  Fe24  1  0.331693  0.571414  0.282124  1
  Fe  Fe25  1  0.130410  0.007701  0.315724  1
  Fe  Fe26  1  0.422689  0.360189  0.273383  1
  Fe  Fe27  1  0.275892  0.687992  0.290421  1
  Fe  Fe28  1  0.830829  0.070498  0.286625  1
  Fe  Fe29  1  0.682982  0.399050  0.308657  1
  Fe  Fe30  1  0.509244  0.719777  0.330769  1
  Fe  Fe31  1  0.885731  0.885816  0.328383  1
  Fe  Fe32  1  0.242944  0.238986  0.283832  1
  Fe  Fe33  1  0.023560  0.562041  0.306880  1
  Fe  Fe34  1  0.448790  0.177083  0.319858  1
  Fe  Fe35  1  0.749561  0.526746  0.275693  1
  Fe  Fe36  1  0.600360  0.852136  0.296790  1
  Fe  Fe37  1  0.660800  0.102440  0.356659  1
  Fe  Fe38  1  0.508430  0.424889  0.379132  1
  Fe  Fe39  1  0.816618  0.777488  0.334660  1
  Fe  Fe40  1  0.178684  0.933347  0.354374  1
  Fe  Fe41  1  0.024465  0.257646  0.376414  1
  Fe  Fe42  1  0.865153  0.583154  0.399330  1
  Fe  Fe43  1  0.985602  0.111108  0.334615  1
  Fe  Fe44  1  0.830224  0.434405  0.356958  1
  Fe  Fe45  1  0.672386  0.758700  0.379208  1
  Fe  Fe46  1  0.031318  0.916447  0.399195  1
  Fe  Fe47  1  0.347300  0.267698  0.354417  1
  Fe  Fe48  1  0.187329  0.592481  0.377216  1
  Fe  Fe49  1  0.036289  0.034305  0.375439  1
  Fe  Fe50  1  0.882249  0.358321  0.397801  1
  Fe  Fe51  1  0.189370  0.710902  0.352809  1
  Fe  Fe52  1  0.808030  0.000728  0.335995  1
  Fe  Fe53  1  0.651675  0.324674  0.358177  1
  Fe  Fe54  1  0.497747  0.649603  0.381206  1
  Fe  Fe55  1  0.275874  0.159100  0.360223  1
  Fe  Fe56  1  0.138142  0.482921  0.383278  1
  Fe  Fe57  1  0.436814  0.835034  0.338618  1
  Fe  Fe58  1  0.715432  0.868821  0.370869  1
  Fe  Fe59  1  0.561163  0.192859  0.392369  1
  Fe  Fe60  1  0.870034  0.544416  0.349970  1
  Fe  Fe61  1  0.659888  0.983231  0.380144  1
  Fe  Fe62  1  0.975614  0.332565  0.338319  1
  Fe  Fe63  1  0.813781  0.659210  0.358112  1
  Fe  Fe64  1  0.356152  0.044847  0.352662  1
  Fe  Fe65  1  0.204883  0.367945  0.375276  1
  Fe  Fe66  1  0.041689  0.691993  0.397306  1
  Fe  Fe67  1  0.405824  0.858748  0.395261  1
  Fe  Fe68  1  0.736253  0.211310  0.349917  1
  Fe  Fe69  1  0.558275  0.534805  0.373022  1
  Fe  Fe70  1  0.981100  0.148771  0.385733  1
  Fe  Fe71  1  0.291336  0.500474  0.339850  1
  Fe  Fe72  1  0.135801  0.824599  0.363672  1
  Fe  Fe73  1  0.194468  0.073608  0.423334  1
  Fe  Fe74  1  0.039797  0.396729  0.445562  1
  Fe  Fe75  1  0.349968  0.749318  0.401356  1
  Fe  Fe76  1  0.708456  0.907027  0.421229  1
  Fe  Fe77  1  0.553175  0.230944  0.443223  1
  Fe  Fe78  1  0.396702  0.555029  0.465896  1
  Fe  Fe79  1  0.517989  0.082862  0.401316  1
  Fe  Fe80  1  0.364711  0.406127  0.423569  1
  Fe  Fe81  1  0.205743  0.730419  0.445830  1
  Fe  Fe82  1  0.563687  0.888445  0.465971  1
  Fe  Fe83  1  0.876947  0.240482  0.421275  1
  Fe  Fe84  1  0.720018  0.564242  0.443809  1
  Fe  Fe85  1  0.567239  0.006001  0.442485  1
  Fe  Fe86  1  0.412291  0.329662  0.465034  1
  Fe  Fe87  1  0.722994  0.682048  0.420277  1
  Fe  Fe88  1  0.342070  0.973780  0.403262  1
  Fe  Fe89  1  0.190775  0.297373  0.425104  1
  Fe  Fe90  1  0.031478  0.621807  0.447836  1
  Fe  Fe91  1  0.819393  0.130771  0.427202  1
  Fe  Fe92  1  0.669505  0.454460  0.449691  1
  Fe  Fe93  1  0.975443  0.806803  0.405227  1
  Fe  Fe94  1  0.246350  0.840752  0.438335  1
  Fe  Fe95  1  0.090868  0.164871  0.460389  1
  Fe  Fe96  1  0.403654  0.516380  0.416334  1
  Fe  Fe97  1  0.191119  0.955562  0.446769  1
  Fe  Fe98  1  0.506022  0.307278  0.402348  1
  Fe  Fe99  1  0.348054  0.631414  0.424719  1
  Fe  Fe100  1  0.883985  0.015984  0.419383  1
  Fe  Fe101  1  0.726980  0.339621  0.441752  1
  Fe  Fe102  1  0.570952  0.663618  0.463976  1
  Fe  Fe103  1  0.934316  0.831100  0.461860  1
  Fe  Fe104  1  0.252658  0.182896  0.417294  1
  Fe  Fe105  1  0.090730  0.506921  0.439760  1
  Fe  Fe106  1  0.512303  0.120760  0.451177  1
  Fe  Fe107  1  0.825771  0.472673  0.406411  1
  Fe  Fe108  1  0.667971  0.796761  0.428965  1
  Fe  Fe109  1  0.726117  0.045370  0.489975  1
  Fe  Fe110  1  0.570010  0.368914  0.512281  1
  Fe  Fe111  1  0.882637  0.721284  0.467896  1
  Fe  Fe112  1  0.240093  0.879155  0.487992  1
  Fe  Fe113  1  0.083247  0.203393  0.510134  1
  Fe  Fe114  1  0.928203  0.527034  0.532521  1
  Fe  Fe115  1  0.049684  0.054624  0.467974  1
  Fe  Fe116  1  0.894640  0.378265  0.490361  1
  Fe  Fe117  1  0.737794  0.702503  0.512503  1
  Fe  Fe118  1  0.095250  0.860375  0.532599  1
  Fe  Fe119  1  0.407877  0.212745  0.488214  1
  Fe  Fe120  1  0.251770  0.536289  0.510520  1
  Fe  Fe121  1  0.098525  0.978017  0.509222  1
  Fe  Fe122  1  0.942494  0.301816  0.531860  1
  Fe  Fe123  1  0.255144  0.653856  0.487162  1
  Fe  Fe124  1  0.875931  0.945880  0.469823  1
  Fe  Fe125  1  0.722488  0.269778  0.491927  1
  Fe  Fe126  1  0.563875  0.593837  0.514382  1
  Fe  Fe127  1  0.355416  0.102678  0.494026  1
  Fe  Fe128  1  0.199249  0.426425  0.516451  1
  Fe  Fe129  1  0.512113  0.778591  0.471920  1
  Fe  Fe130  1  0.777963  0.812823  0.505159  1
  Fe  Fe131  1  0.621393  0.136957  0.527336  1
  Fe  Fe132  1  0.934657  0.488646  0.482980  1
  Fe  Fe133  1  0.722743  0.927803  0.513333  1
  Fe  Fe134  1  0.035393  0.279842  0.468635  1
  Fe  Fe135  1  0.879362  0.603641  0.491273  1
  Fe  Fe136  1  0.414012  0.987821  0.486113  1
  Fe  Fe137  1  0.255399  0.311881  0.508568  1
  Fe  Fe138  1  0.101956  0.635778  0.530672  1
  Fe  Fe139  1  0.465774  0.803068  0.528575  1
  Fe  Fe140  1  0.778638  0.155233  0.484044  1
  Fe  Fe141  1  0.622471  0.478980  0.506469  1
  Fe  Fe142  1  0.043230  0.093012  0.517515  1
  Fe  Fe143  1  0.356494  0.444701  0.473159  1
  Fe  Fe144  1  0.199923  0.768835  0.495337  1
  Fe  Fe145  1  0.257869  0.017416  0.556686  1
  Fe  Fe146  1  0.100940  0.341176  0.579220  1
  Fe  Fe147  1  0.414200  0.693213  0.534524  1
  Fe  Fe148  1  0.772144  0.851239  0.554665  1
  Fe  Fe149  1  0.613176  0.175532  0.576927  1
  Fe  Fe150  1  0.459898  0.498797  0.599179  1
  Fe  Fe151  1  0.581185  0.026630  0.534599  1
  Fe  Fe152  1  0.424712  0.350715  0.557273  1
  Fe  Fe153  1  0.269431  0.674632  0.579267  1
  Fe  Fe154  1  0.627919  0.832341  0.599139  1
  Fe  Fe155  1  0.938089  0.184930  0.554933  1
  Fe  Fe156  1  0.783419  0.508050  0.577161  1
  Fe  Fe157  1  0.629833  0.950244  0.575777  1
  Fe  Fe158  1  0.471865  0.274381  0.598147  1
  Fe  Fe159  1  0.786768  0.626096  0.553726  1
  Fe  Fe160  1  0.406935  0.918040  0.536519  1
  Fe  Fe161  1  0.250907  0.242038  0.558743  1
  Fe  Fe162  1  0.093902  0.565675  0.581113  1
  Fe  Fe163  1  0.887157  0.074738  0.560735  1
  Fe  Fe164  1  0.725229  0.398762  0.583201  1
  Fe  Fe165  1  0.043571  0.750558  0.538635  1
  Fe  Fe166  1  0.309916  0.784898  0.571530  1
  Fe  Fe167  1  0.152116  0.108985  0.594085  1
  Fe  Fe168  1  0.465583  0.460898  0.549318  1
  Fe  Fe169  1  0.254893  0.899610  0.580218  1
  Fe  Fe170  1  0.565596  0.251996  0.535461  1
  Fe  Fe171  1  0.410648  0.575658  0.558011  1
  Fe  Fe172  1  0.946409  0.959851  0.552659  1
  Fe  Fe173  1  0.787112  0.284285  0.575391  1
  Fe  Fe174  1  0.635817  0.607878  0.597234  1
  Fe  Fe175  1  0.002444  0.774855  0.595268  1
  Fe  Fe176  1  0.308382  0.127199  0.550804  1
  Fe  Fe177  1  0.158494  0.450888  0.573293  1
  Fe  Fe178  1  0.574233  0.065278  0.584161  1
  Fe  Fe179  1  0.887019  0.416787  0.540106  1
  Fe  Fe180  1  0.731537  0.740907  0.562161  1
  Fe  Fe181  1  0.790558  0.989177  0.623279  1
  Fe  Fe182  1  0.630587  0.313960  0.646078  1
  Fe  Fe183  1  0.946569  0.665211  0.601300  1
  Fe  Fe184  1  0.305501  0.822958  0.621287  1
  Fe  Fe185  1  0.147663  0.147253  0.643537  1
  Fe  Fe186  1  0.992285  0.470551  0.665880  1
  Fe  Fe187  1  0.112734  0.998504  0.601165  1
  Fe  Fe188  1  0.953422  0.324012  0.624081  1
  Fe  Fe189  1  0.799203  0.648311  0.646122  1
  Fe  Fe190  1  0.161269  0.804171  0.665836  1
  Fe  Fe191  1  0.469457  0.156769  0.621363  1
  Fe  Fe192  1  0.317087  0.479219  0.643836  1
  Fe  Fe193  1  0.164106  0.922449  0.642383  1
  Fe  Fe194  1  0.002273  0.249093  0.662176  1
  Fe  Fe195  1  0.317999  0.598427  0.620351  1
  Fe  Fe196  1  0.936198  0.889665  0.603189  1
  Fe  Fe197  1  0.773004  0.213713  0.625219  1
  Fe  Fe198  1  0.621735  0.536812  0.647833  1
  Fe  Fe199  1  0.419612  0.046854  0.627473  1
  Fe  Fe200  1  0.241634  0.370348  0.650578  1
  Fe  Fe201  1  0.572063  0.722910  0.605234  1
  Fe  Fe202  1  0.842086  0.757059  0.636823  1
  Fe  Fe203  1  0.686551  0.081184  0.660645  1
  Fe  Fe204  1  0.996787  0.432888  0.614762  1
  Fe  Fe205  1  0.788517  0.870757  0.647686  1
  Fe  Fe206  1  0.095638  0.223338  0.602694  1
  Fe  Fe207  1  0.941598  0.547353  0.625056  1
  Fe  Fe208  1  0.480140  0.932055  0.619289  1
  Fe  Fe209  1  0.326212  0.256984  0.642318  1
  Fe  Fe210  1  0.169857  0.580930  0.664500  1
  Fe  Fe211  1  0.541073  0.746624  0.661877  1
  Fe  Fe212  1  0.839745  0.098738  0.617218  1
  Fe  Fe213  1  0.702013  0.422558  0.640273  1
  Fe  Fe214  1  0.107853  0.037242  0.650525  1
  Fe  Fe215  1  0.416724  0.388799  0.608126  1
  Fe  Fe216  1  0.262455  0.712837  0.629626  1
  Fe  Fe217  1  0.326519  0.961328  0.690082  1
  Fe  Fe218  1  0.168125  0.286233  0.713637  1
  Fe  Fe219  1  0.473774  0.638639  0.667787  1
  Fe  Fe220  1  0.841218  0.794047  0.688060  1
  Fe  Fe221  1  0.695397  0.118590  0.709972  1
  Fe  Fe222  1  0.519561  0.449464  0.733993  1
  Fe  Fe223  1  0.646958  0.970397  0.667938  1
  Fe  Fe224  1  0.487656  0.294251  0.690706  1
  Fe  Fe225  1  0.332793  0.618521  0.713780  1
  Fe  Fe226  1  0.688515  0.779994  0.732751  1
  Fe  Fe227  1  0.005918  0.126333  0.686907  1
  Fe  Fe228  1  0.850129  0.450493  0.711296  1
  Fe  Fe229  1  0.701995  0.893667  0.710074  1
  Fe  Fe230  1  0.555197  0.221469  0.727112  1
  Fe  Fe231  1  0.847477  0.573957  0.684771  1
  Fe  Fe232  1  0.468643  0.861881  0.669726  1
  Fe  Fe233  1  0.294905  0.182608  0.691838  1
  Fe  Fe234  1  0.147058  0.511160  0.713871  1
  Fe  Fe235  1  0.954327  0.019617  0.693615  1
  Fe  Fe236  1  0.734943  0.342672  0.716664  1
  Fe  Fe237  1  0.092156  0.695842  0.672112  1
  Fe  Fe238  1  0.377527  0.729522  0.703705  1
  Fe  Fe239  1  0.228326  0.054913  0.724802  1
  Fe  Fe240  1  0.529097  0.404575  0.680637  1
  Fe  Fe241  1  0.322177  0.845406  0.713141  1
  Fe  Fe242  1  0.631614  0.192599  0.670516  1
  Fe  Fe243  1  0.472598  0.519102  0.691685  1
  Fe  Fe244  1  0.011779  0.904539  0.686027  1
  Fe  Fe245  1  0.884176  0.229326  0.706161  1
  Fe  Fe246  1  0.732854  0.559086  0.729188  1
  Fe  Fe247  1  0.058187  0.720575  0.728433  1
  Fe  Fe248  1  0.384407  0.069732  0.683495  1
  Fe  Fe249  1  0.234757  0.393936  0.706406  1
  Fe  Fe250  1  0.646194  0.010244  0.718371  1
  Fe  Fe251  1  0.950975  0.360127  0.677866  1
  Fe  Fe252  1  0.794538  0.685035  0.700496  1
  C  C253  1  0.261892  0.114038  0.323718  1
  C  C254  1  0.564709  0.464231  0.282323  1
  C  C255  1  0.416641  0.788981  0.302880  1
  C  C256  1  0.910796  0.956495  0.302993  1
  C  C257  1  0.758871  0.283010  0.324891  1
  C  C258  1  0.060048  0.631444  0.281396  1
  C  C259  1  0.718775  0.115880  0.318917  1
  C  C260  1  0.014499  0.466683  0.275311  1
  C  C261  1  0.869556  0.791871  0.296843  1
  C  C262  1  0.369874  0.960207  0.298235  1
  C  C263  1  0.211986  0.285456  0.320025  1
  C  C264  1  0.516399  0.634144  0.275825  1
  C  C265  1  0.795763  0.085817  0.391121  1
  C  C266  1  0.109936  0.437620  0.347794  1
  C  C267  1  0.950665  0.761671  0.369232  1
  C  C268  1  0.444435  0.929114  0.370348  1
  C  C269  1  0.291367  0.252684  0.392110  1
  C  C270  1  0.598507  0.605149  0.348179  1
  C  C271  1  0.250750  0.088478  0.385647  1
  C  C272  1  0.562636  0.439812  0.341409  1
  C  C273  1  0.404882  0.764221  0.363640  1
  C  C274  1  0.899919  0.931560  0.364416  1
  C  C275  1  0.745840  0.255811  0.386482  1
  C  C276  1  0.053523  0.606939  0.342576  1
  C  C277  1  0.327484  0.058344  0.457995  1
  C  C278  1  0.642778  0.409935  0.413704  1
  C  C279  1  0.483756  0.734260  0.435974  1
  C  C280  1  0.975941  0.900954  0.436855  1
  C  C281  1  0.820546  0.224750  0.458893  1
  C  C282  1  0.132833  0.577018  0.414902  1
  C  C283  1  0.782286  0.060681  0.452324  1
  C  C284  1  0.097018  0.412417  0.407980  1
  C  C285  1  0.938227  0.736454  0.430219  1
  C  C286  1  0.430820  0.903153  0.431278  1
  C  C287  1  0.275848  0.227178  0.453455  1
  C  C288  1  0.587226  0.578962  0.409110  1
  C  C289  1  0.858956  0.030611  0.524668  1
  C  C290  1  0.172133  0.382316  0.480298  1
  C  C291  1  0.015580  0.706509  0.502582  1
  C  C292  1  0.507630  0.872969  0.503610  1
  C  C293  1  0.350716  0.196955  0.525795  1
  C  C294  1  0.664416  0.548785  0.481463  1
  C  C295  1  0.313471  0.032874  0.519032  1
  C  C296  1  0.627170  0.384704  0.474700  1
  C  C297  1  0.470257  0.708689  0.496885  1
  C  C298  1  0.962307  0.875149  0.497913  1
  C  C299  1  0.805754  0.199343  0.520197  1
  C  C300  1  0.118930  0.551048  0.475827  1
  C  C301  1  0.390661  0.002696  0.591385  1
  C  C302  1  0.702039  0.354480  0.547041  1
  C  C303  1  0.547067  0.678506  0.569218  1
  C  C304  1  0.039660  0.845205  0.570277  1
  C  C305  1  0.880869  0.169241  0.592515  1
  C  C306  1  0.195601  0.520978  0.548171  1
  C  C307  1  0.845054  0.004641  0.585593  1
  C  C308  1  0.157341  0.356908  0.541602  1
  C  C309  1  0.001946  0.680705  0.563640  1
  C  C310  1  0.494131  0.847398  0.564521  1
  C  C311  1  0.335109  0.171724  0.586792  1
  C  C312  1  0.650403  0.523314  0.542500  1
  C  C313  1  0.924364  0.974720  0.657919  1
  C  C314  1  0.232047  0.325847  0.614013  1
  C  C315  1  0.077968  0.650098  0.636079  1
  C  C316  1  0.573005  0.817437  0.636855  1
  C  C317  1  0.415251  0.141846  0.659086  1
  C  C318  1  0.727137  0.493180  0.614848  1
  C  C319  1  0.379380  0.976509  0.652317  1
  C  C320  1  0.686520  0.328975  0.608386  1
  C  C321  1  0.533452  0.652544  0.630148  1
  C  C322  1  0.027222  0.819988  0.631263  1
  C  C323  1  0.867951  0.144038  0.652701  1
  C  C324  1  0.182124  0.495842  0.609375  1
  C  C325  1  0.461488  0.947515  0.724670  1
  C  C326  1  0.765901  0.296203  0.680470  1
  C  C327  1  0.608012  0.621451  0.702260  1
  C  C328  1  0.108331  0.789788  0.703653  1
  C  C329  1  0.963388  0.114976  0.725185  1
  C  C330  1  0.259112  0.465779  0.681578  1
  C  C331  1  0.917839  0.950214  0.719099  1
  C  C332  1  0.219016  0.298649  0.675604  1
  C  C333  1  0.067090  0.625163  0.697502  1
  C  C334  1  0.561246  0.792678  0.697615  1
  C  C335  1  0.413178  0.117427  0.718172  1
  C  C336  1  0.715995  0.467620  0.676778  1
