# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.31760299
_cell_length_b   14.31883685
_cell_length_c   48.15139581
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.51847869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe240 C80'
_cell_volume   7736.74103395
_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  0.960080  0.596356  0.347391  1
  Fe  Fe2  1  0.460080  0.096356  0.347391  1
  Fe  Fe3  1  0.534252  0.640928  0.305491  1
  Fe  Fe4  1  0.034252  0.140928  0.305491  1
  Fe  Fe5  1  0.220196  0.423352  0.344063  1
  Fe  Fe6  1  0.720196  0.923352  0.344063  1
  Fe  Fe7  1  0.798753  0.464139  0.302049  1
  Fe  Fe8  1  0.298753  0.964139  0.302049  1
  Fe  Fe9  1  0.138028  0.401661  0.298422  1
  Fe  Fe10  1  0.638028  0.901661  0.298422  1
  Fe  Fe11  1  0.556946  0.347975  0.339441  1
  Fe  Fe12  1  0.056946  0.847975  0.339441  1
  Fe  Fe13  1  0.123771  0.269950  0.331021  1
  Fe  Fe14  1  0.623771  0.769950  0.331021  1
  Fe  Fe15  1  0.545237  0.225730  0.372937  1
  Fe  Fe16  1  0.045237  0.725730  0.372937  1
  Fe  Fe17  1  0.214524  0.582892  0.353171  1
  Fe  Fe18  1  0.714524  0.082892  0.353171  1
  Fe  Fe19  1  0.790400  0.630027  0.309811  1
  Fe  Fe20  1  0.290400  0.130027  0.309811  1
  Fe  Fe21  1  0.985660  0.430868  0.340162  1
  Fe  Fe22  1  0.485660  0.930868  0.340162  1
  Fe  Fe23  1  0.563182  0.471632  0.298640  1
  Fe  Fe24  1  0.063182  0.971632  0.298640  1
  Fe  Fe25  1  0.356628  0.267927  0.339740  1
  Fe  Fe26  1  0.856628  0.767927  0.339740  1
  Fe  Fe27  1  0.942560  0.313441  0.301259  1
  Fe  Fe28  1  0.442560  0.813441  0.301259  1
  Fe  Fe29  1  0.374281  0.391485  0.302572  1
  Fe  Fe30  1  0.874281  0.891485  0.302572  1
  Fe  Fe31  1  0.813289  0.347327  0.343868  1
  Fe  Fe32  1  0.313289  0.847327  0.343868  1
  Fe  Fe33  1  0.027682  0.153012  0.360703  1
  Fe  Fe34  1  0.527682  0.653012  0.360703  1
  Fe  Fe35  1  0.604798  0.193967  0.320054  1
  Fe  Fe36  1  0.104798  0.693967  0.320054  1
  Fe  Fe37  1  0.248124  0.547643  0.304205  1
  Fe  Fe38  1  0.748124  0.047643  0.304205  1
  Fe  Fe39  1  0.676381  0.504446  0.344325  1
  Fe  Fe40  1  0.176381  0.004446  0.344325  1
  Fe  Fe41  1  0.259116  0.154157  0.364138  1
  Fe  Fe42  1  0.759116  0.654157  0.364138  1
  Fe  Fe43  1  0.826835  0.193116  0.321991  1
  Fe  Fe44  1  0.326835  0.693116  0.321991  1
  Fe  Fe45  1  0.860484  0.475972  0.379701  1
  Fe  Fe46  1  0.360484  0.975972  0.379701  1
  Fe  Fe47  1  0.439164  0.518702  0.338356  1
  Fe  Fe48  1  0.939164  0.018702  0.338356  1
  Fe  Fe49  1  0.808085  0.506704  0.430622  1
  Fe  Fe50  1  0.308085  0.006704  0.430622  1
  Fe  Fe51  1  0.383696  0.550216  0.388870  1
  Fe  Fe52  1  0.883696  0.050216  0.388870  1
  Fe  Fe53  1  0.066643  0.335974  0.426153  1
  Fe  Fe54  1  0.566643  0.835974  0.426153  1
  Fe  Fe55  1  0.642281  0.379436  0.384403  1
  Fe  Fe56  1  0.142281  0.879436  0.384403  1
  Fe  Fe57  1  0.978943  0.304048  0.380708  1
  Fe  Fe58  1  0.478943  0.804048  0.380708  1
  Fe  Fe59  1  0.403496  0.261245  0.422341  1
  Fe  Fe60  1  0.903496  0.761245  0.422341  1
  Fe  Fe61  1  0.966848  0.182347  0.414441  1
  Fe  Fe62  1  0.466848  0.682347  0.414441  1
  Fe  Fe63  1  0.391625  0.138404  0.456151  1
  Fe  Fe64  1  0.891625  0.638404  0.456151  1
  Fe  Fe65  1  0.062159  0.497611  0.435623  1
  Fe  Fe66  1  0.562159  0.997611  0.435623  1
  Fe  Fe67  1  0.636572  0.541455  0.393027  1
  Fe  Fe68  1  0.136572  0.041455  0.393027  1
  Fe  Fe69  1  0.833426  0.342570  0.423287  1
  Fe  Fe70  1  0.333426  0.842570  0.423287  1
  Fe  Fe71  1  0.409743  0.385797  0.381836  1
  Fe  Fe72  1  0.909743  0.885797  0.381836  1
  Fe  Fe73  1  0.203329  0.181446  0.422164  1
  Fe  Fe74  1  0.703329  0.681446  0.422164  1
  Fe  Fe75  1  0.778366  0.225499  0.379696  1
  Fe  Fe76  1  0.278366  0.725499  0.379696  1
  Fe  Fe77  1  0.232743  0.303806  0.385757  1
  Fe  Fe78  1  0.732743  0.803806  0.385757  1
  Fe  Fe79  1  0.658016  0.259893  0.427444  1
  Fe  Fe80  1  0.158016  0.759893  0.427444  1
  Fe  Fe81  1  0.875744  0.066112  0.444505  1
  Fe  Fe82  1  0.375744  0.566112  0.444505  1
  Fe  Fe83  1  0.449236  0.110498  0.403312  1
  Fe  Fe84  1  0.949236  0.610498  0.403312  1
  Fe  Fe85  1  0.096373  0.460532  0.387070  1
  Fe  Fe86  1  0.596373  0.960532  0.387070  1
  Fe  Fe87  1  0.523421  0.417688  0.428543  1
  Fe  Fe88  1  0.023421  0.917688  0.428543  1
  Fe  Fe89  1  0.107264  0.067244  0.447713  1
  Fe  Fe90  1  0.607264  0.567244  0.447713  1
  Fe  Fe91  1  0.684821  0.111084  0.406059  1
  Fe  Fe92  1  0.184821  0.611084  0.406059  1
  Fe  Fe93  1  0.709676  0.388447  0.463257  1
  Fe  Fe94  1  0.209676  0.888447  0.463257  1
  Fe  Fe95  1  0.286128  0.431887  0.421696  1
  Fe  Fe96  1  0.786128  0.931887  0.421696  1
  Fe  Fe97  1  0.657710  0.419336  0.514064  1
  Fe  Fe98  1  0.157710  0.919336  0.514064  1
  Fe  Fe99  1  0.232394  0.462852  0.472412  1
  Fe  Fe100  1  0.732394  0.962852  0.472412  1
  Fe  Fe101  1  0.915486  0.248676  0.509432  1
  Fe  Fe102  1  0.415486  0.748676  0.509432  1
  Fe  Fe103  1  0.491343  0.292166  0.467790  1
  Fe  Fe104  1  0.991343  0.792166  0.467790  1
  Fe  Fe105  1  0.828214  0.217381  0.464147  1
  Fe  Fe106  1  0.328214  0.717381  0.464147  1
  Fe  Fe107  1  0.252389  0.174089  0.505734  1
  Fe  Fe108  1  0.752389  0.674089  0.505734  1
  Fe  Fe109  1  0.816790  0.094950  0.497961  1
  Fe  Fe110  1  0.316790  0.594950  0.497961  1
  Fe  Fe111  1  0.241370  0.050964  0.539496  1
  Fe  Fe112  1  0.741370  0.550964  0.539496  1
  Fe  Fe113  1  0.910917  0.410534  0.518752  1
  Fe  Fe114  1  0.410917  0.910534  0.518752  1
  Fe  Fe115  1  0.486314  0.454245  0.476831  1
  Fe  Fe116  1  0.986314  0.954245  0.476831  1
  Fe  Fe117  1  0.682768  0.255182  0.506837  1
  Fe  Fe118  1  0.182768  0.755182  0.506837  1
  Fe  Fe119  1  0.257526  0.298907  0.465162  1
  Fe  Fe120  1  0.757526  0.798907  0.465162  1
  Fe  Fe121  1  0.052655  0.093926  0.505679  1
  Fe  Fe122  1  0.552655  0.593926  0.505679  1
  Fe  Fe123  1  0.628000  0.137674  0.463829  1
  Fe  Fe124  1  0.128000  0.637674  0.463829  1
  Fe  Fe125  1  0.080598  0.216584  0.469184  1
  Fe  Fe126  1  0.580598  0.716584  0.469184  1
  Fe  Fe127  1  0.505606  0.172660  0.510754  1
  Fe  Fe128  1  0.005606  0.672660  0.510754  1
  Fe  Fe129  1  0.724285  0.979175  0.527937  1
  Fe  Fe130  1  0.224285  0.479175  0.527937  1
  Fe  Fe131  1  0.299524  0.022713  0.486508  1
  Fe  Fe132  1  0.799524  0.522713  0.486508  1
  Fe  Fe133  1  0.947077  0.373571  0.470326  1
  Fe  Fe134  1  0.447077  0.873571  0.470326  1
  Fe  Fe135  1  0.372087  0.330060  0.511894  1
  Fe  Fe136  1  0.872087  0.830060  0.511894  1
  Fe  Fe137  1  0.956659  0.980152  0.531079  1
  Fe  Fe138  1  0.456659  0.480152  0.531079  1
  Fe  Fe139  1  0.532031  0.023400  0.489416  1
  Fe  Fe140  1  0.032031  0.523400  0.489416  1
  Fe  Fe141  1  0.558943  0.301220  0.546618  1
  Fe  Fe142  1  0.058943  0.801220  0.546618  1
  Fe  Fe143  1  0.134658  0.344645  0.505170  1
  Fe  Fe144  1  0.634658  0.844645  0.505170  1
  Fe  Fe145  1  0.507391  0.331931  0.597352  1
  Fe  Fe146  1  0.007391  0.831931  0.597352  1
  Fe  Fe147  1  0.080986  0.375569  0.555787  1
  Fe  Fe148  1  0.580986  0.875569  0.555787  1
  Fe  Fe149  1  0.764829  0.161531  0.592936  1
  Fe  Fe150  1  0.264829  0.661531  0.592936  1
  Fe  Fe151  1  0.340286  0.204622  0.551128  1
  Fe  Fe152  1  0.840286  0.704622  0.551128  1
  Fe  Fe153  1  0.677285  0.130340  0.547571  1
  Fe  Fe154  1  0.177285  0.630340  0.547571  1
  Fe  Fe155  1  0.101696  0.086783  0.589303  1
  Fe  Fe156  1  0.601696  0.586783  0.589303  1
  Fe  Fe157  1  0.665517  0.007902  0.581427  1
  Fe  Fe158  1  0.165517  0.507902  0.581427  1
  Fe  Fe159  1  0.090290  0.963694  0.623090  1
  Fe  Fe160  1  0.590290  0.463694  0.623090  1
  Fe  Fe161  1  0.760215  0.323453  0.602328  1
  Fe  Fe162  1  0.260215  0.823453  0.602328  1
  Fe  Fe163  1  0.335835  0.367052  0.560305  1
  Fe  Fe164  1  0.835835  0.867052  0.560305  1
  Fe  Fe165  1  0.532616  0.167829  0.590109  1
  Fe  Fe166  1  0.032616  0.667829  0.590109  1
  Fe  Fe167  1  0.106227  0.211556  0.548588  1
  Fe  Fe168  1  0.606227  0.711556  0.548588  1
  Fe  Fe169  1  0.901912  0.006733  0.589011  1
  Fe  Fe170  1  0.401912  0.506733  0.589011  1
  Fe  Fe171  1  0.477167  0.050397  0.547391  1
  Fe  Fe172  1  0.977167  0.550397  0.547391  1
  Fe  Fe173  1  0.929769  0.129609  0.552842  1
  Fe  Fe174  1  0.429769  0.629609  0.552842  1
  Fe  Fe175  1  0.355302  0.084647  0.593793  1
  Fe  Fe176  1  0.855302  0.584647  0.593793  1
  Fe  Fe177  1  0.573796  0.892036  0.611380  1
  Fe  Fe178  1  0.073796  0.392036  0.611380  1
  Fe  Fe179  1  0.149214  0.935148  0.569926  1
  Fe  Fe180  1  0.649214  0.435148  0.569926  1
  Fe  Fe181  1  0.796867  0.286230  0.553828  1
  Fe  Fe182  1  0.296867  0.786230  0.553828  1
  Fe  Fe183  1  0.220633  0.242921  0.595127  1
  Fe  Fe184  1  0.720633  0.742921  0.595127  1
  Fe  Fe185  1  0.805986  0.893888  0.614212  1
  Fe  Fe186  1  0.305986  0.393888  0.614212  1
  Fe  Fe187  1  0.381314  0.935733  0.572946  1
  Fe  Fe188  1  0.881314  0.435733  0.572946  1
  Fe  Fe189  1  0.407639  0.213825  0.629674  1
  Fe  Fe190  1  0.907639  0.713825  0.629674  1
  Fe  Fe191  1  0.984173  0.257190  0.588625  1
  Fe  Fe192  1  0.484173  0.757190  0.588625  1
  Fe  Fe193  1  0.359206  0.244529  0.680242  1
  Fe  Fe194  1  0.859206  0.744529  0.680242  1
  Fe  Fe195  1  0.931185  0.288593  0.639448  1
  Fe  Fe196  1  0.431185  0.788593  0.639448  1
  Fe  Fe197  1  0.613816  0.073563  0.676271  1
  Fe  Fe198  1  0.113816  0.573563  0.676271  1
  Fe  Fe199  1  0.189518  0.117392  0.634627  1
  Fe  Fe200  1  0.689518  0.617392  0.634627  1
  Fe  Fe201  1  0.526749  0.043200  0.631134  1
  Fe  Fe202  1  0.026749  0.543200  0.631134  1
  Fe  Fe203  1  0.950114  -0.000614  0.672368  1
  Fe  Fe204  1  0.450114  0.499386  0.672368  1
  Fe  Fe205  1  0.515395  0.921270  0.664766  1
  Fe  Fe206  1  0.015395  0.421270  0.664766  1
  Fe  Fe207  1  0.934022  0.874156  0.706062  1
  Fe  Fe208  1  0.434022  0.374156  0.706062  1
  Fe  Fe209  1  0.607918  0.237724  0.685748  1
  Fe  Fe210  1  0.107918  0.737724  0.685748  1
  Fe  Fe211  1  0.185047  0.279135  0.643462  1
  Fe  Fe212  1  0.685047  0.779135  0.643462  1
  Fe  Fe213  1  0.388389  0.078947  0.672894  1
  Fe  Fe214  1  0.888389  0.578947  0.672894  1
  Fe  Fe215  1  0.956652  0.124146  0.632223  1
  Fe  Fe216  1  0.456652  0.624146  0.632223  1
  Fe  Fe217  1  0.751699  0.921068  0.671645  1
  Fe  Fe218  1  0.251699  0.421068  0.671645  1
  Fe  Fe219  1  0.326128  0.962799  0.630813  1
  Fe  Fe220  1  0.826128  0.462799  0.630813  1
  Fe  Fe221  1  0.778324  0.043516  0.636670  1
  Fe  Fe222  1  0.278324  0.543516  0.636670  1
  Fe  Fe223  1  0.205110  0.998484  0.677777  1
  Fe  Fe224  1  0.705110  0.498484  0.677777  1
  Fe  Fe225  1  0.422039  0.806218  0.694355  1
  Fe  Fe226  1  0.922039  0.306218  0.694355  1
  Fe  Fe227  1  0.998076  0.847266  0.653383  1
  Fe  Fe228  1  0.498076  0.347266  0.653383  1
  Fe  Fe229  1  0.644941  0.199010  0.637374  1
  Fe  Fe230  1  0.144941  0.699010  0.637374  1
  Fe  Fe231  1  0.064900  0.156319  0.678532  1
  Fe  Fe232  1  0.564900  0.656319  0.678532  1
  Fe  Fe233  1  0.657260  0.804938  0.697866  1
  Fe  Fe234  1  0.157260  0.304938  0.697866  1
  Fe  Fe235  1  0.230790  0.847997  0.656326  1
  Fe  Fe236  1  0.730790  0.347997  0.656326  1
  Fe  Fe237  1  0.253685  0.128659  0.708994  1
  Fe  Fe238  1  0.753685  0.628659  0.708994  1
  Fe  Fe239  1  0.832600  0.171194  0.671536  1
  Fe  Fe240  1  0.332600  0.671194  0.671536  1
  C  C241  1  0.864940  0.130346  0.356732  1
  C  C242  1  0.364940  0.630346  0.356732  1
  C  C243  1  0.440628  0.176347  0.315224  1
  C  C244  1  0.940628  0.676347  0.315224  1
  C  C245  1  0.076274  0.591142  0.376626  1
  C  C246  1  0.576274  0.091142  0.376626  1
  C  C247  1  0.654303  0.635063  0.333870  1
  C  C248  1  0.154303  0.135063  0.333870  1
  C  C249  1  0.105058  0.355867  0.361834  1
  C  C250  1  0.605058  0.855867  0.361834  1
  C  C251  1  0.683861  0.397136  0.320100  1
  C  C252  1  0.183861  0.897136  0.320100  1
  C  C253  1  0.390708  0.395666  0.342256  1
  C  C254  1  0.890708  0.895666  0.342256  1
  C  C255  1  0.969819  0.443113  0.300557  1
  C  C256  1  0.469819  0.943113  0.300557  1
  C  C257  1  0.713115  0.043329  0.440356  1
  C  C258  1  0.213115  0.543329  0.440356  1
  C  C259  1  0.287209  0.086968  0.398535  1
  C  C260  1  0.787209  0.586968  0.398535  1
  C  C261  1  0.925486  0.503850  0.459533  1
  C  C262  1  0.425486  0.003850  0.459533  1
  C  C263  1  0.501944  0.547801  0.417573  1
  C  C264  1  0.001944  0.047801  0.417573  1
  C  C265  1  0.953883  0.269106  0.445063  1
  C  C266  1  0.453883  0.769106  0.445063  1
  C  C267  1  0.530397  0.312420  0.403574  1
  C  C268  1  0.030397  0.812420  0.403574  1
  C  C269  1  0.237400  0.308953  0.425614  1
  C  C270  1  0.737400  0.808953  0.425614  1
  C  C271  1  0.813047  0.352661  0.383744  1
  C  C272  1  0.313047  0.852661  0.383744  1
  C  C273  1  0.561727  0.956233  0.523773  1
  C  C274  1  0.061727  0.456233  0.523773  1
  C  C275  1  0.137103  -0.000179  0.482022  1
  C  C276  1  0.637103  0.499821  0.482022  1
  C  C277  1  0.775206  0.416432  0.542953  1
  C  C278  1  0.275206  0.916432  0.542953  1
  C  C279  1  0.350767  0.460330  0.501089  1
  C  C280  1  0.850767  0.960330  0.501089  1
  C  C281  1  0.803410  0.181764  0.528571  1
  C  C282  1  0.303410  0.681764  0.528571  1
  C  C283  1  0.378628  0.225338  0.486729  1
  C  C284  1  0.878628  0.725338  0.486729  1
  C  C285  1  0.086241  0.221586  0.509036  1
  C  C286  1  0.586241  0.721586  0.509036  1
  C  C287  1  0.662103  0.265176  0.467302  1
  C  C288  1  0.162103  0.765176  0.467302  1
  C  C289  1  0.411368  0.868648  0.607306  1
  C  C290  1  0.911368  0.368648  0.607306  1
  C  C291  1  0.986655  0.912702  0.565376  1
  C  C292  1  0.486655  0.412702  0.565376  1
  C  C293  1  0.624119  0.329124  0.626407  1
  C  C294  1  0.124119  0.829124  0.626407  1
  C  C295  1  0.199689  0.373245  0.584381  1
  C  C296  1  0.699689  0.873245  0.584381  1
  C  C297  1  0.652684  0.094638  0.612056  1
  C  C298  1  0.152684  0.594638  0.612056  1
  C  C299  1  0.227502  0.137874  0.570079  1
  C  C300  1  0.727502  0.637874  0.570079  1
  C  C301  1  0.935573  0.134273  0.592700  1
  C  C302  1  0.435573  0.634273  0.592700  1
  C  C303  1  0.511089  0.178017  0.550601  1
  C  C304  1  0.011089  0.678017  0.550601  1
  C  C305  1  0.259897  0.781470  0.690812  1
  C  C306  1  0.759897  0.281470  0.690812  1
  C  C307  1  0.835499  0.825500  0.648360  1
  C  C308  1  0.335499  0.325500  0.648360  1
  C  C309  1  0.472814  0.240112  0.710026  1
  C  C310  1  0.972814  0.740112  0.710026  1
  C  C311  1  0.050201  0.286706  0.667962  1
  C  C312  1  0.550201  0.786706  0.667962  1
  C  C313  1  0.504190  0.005754  0.695953  1
  C  C314  1  0.004190  0.505754  0.695953  1
  C  C315  1  0.077619  0.050269  0.653755  1
  C  C316  1  0.577619  0.550269  0.653755  1
  C  C317  1  0.784768  0.048357  0.676528  1
  C  C318  1  0.284768  0.548357  0.676528  1
  C  C319  1  0.360246  0.090459  0.633632  1
  C  C320  1  0.860246  0.590459  0.633632  1
