# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.53731979
_cell_length_b   14.52165402
_cell_length_c   47.12792064
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.13679415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe240 C80'
_cell_volume   7098.91337057
_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  0.736530  0.598621  0.300167  1
  Fe  Fe2  1  0.323722  0.549756  0.344123  1
  Fe  Fe3  1  0.236535  0.098620  0.300168  1
  Fe  Fe4  1  0.823730  0.049755  0.344124  1
  Fe  Fe5  1  0.454911  0.368402  0.364889  1
  Fe  Fe6  1  0.866502  0.405447  0.320557  1
  Fe  Fe7  1  0.954913  0.868408  0.364888  1
  Fe  Fe8  1  0.366503  0.905451  0.320558  1
  Fe  Fe9  1  0.501029  0.331067  0.319935  1
  Fe  Fe10  1  0.090928  0.281098  0.364534  1
  Fe  Fe11  1  0.001032  0.831068  0.319934  1
  Fe  Fe12  1  0.590933  0.781101  0.364533  1
  Fe  Fe13  1  0.727376  0.261144  0.297871  1
  Fe  Fe14  1  0.344337  0.218150  0.344731  1
  Fe  Fe15  1  0.227373  0.761126  0.297868  1
  Fe  Fe16  1  0.844348  0.718150  0.344730  1
  Fe  Fe17  1  0.330281  0.599803  0.292711  1
  Fe  Fe18  1  0.922684  0.554531  0.336084  1
  Fe  Fe19  1  0.830269  0.099808  0.292712  1
  Fe  Fe20  1  0.422688  0.054533  0.336087  1
  Fe  Fe21  1  0.675298  0.438637  0.292079  1
  Fe  Fe22  1  0.273457  0.397772  0.334956  1
  Fe  Fe23  1  0.175296  0.938639  0.292079  1
  Fe  Fe24  1  0.773457  0.897773  0.334956  1
  Fe  Fe25  1  0.281011  0.266748  0.300049  1
  Fe  Fe26  1  0.890700  0.228271  0.333750  1
  Fe  Fe27  1  0.781010  0.766750  0.300048  1
  Fe  Fe28  1  0.390695  0.728267  0.333750  1
  Fe  Fe29  1  0.680958  0.284528  0.357776  1
  Fe  Fe30  1  0.082896  0.329044  0.313957  1
  Fe  Fe31  1  0.180952  0.784532  0.357775  1
  Fe  Fe32  1  0.582896  0.829042  0.313957  1
  Fe  Fe33  1  0.501062  0.171231  0.305057  1
  Fe  Fe34  1  0.096763  0.130488  0.349155  1
  Fe  Fe35  1  0.001071  0.671229  0.305054  1
  Fe  Fe36  1  0.596764  0.630488  0.349155  1
  Fe  Fe37  1  0.692092  0.461208  0.347849  1
  Fe  Fe38  1  0.133461  0.499162  0.307793  1
  Fe  Fe39  1  0.192089  0.961198  0.347848  1
  Fe  Fe40  1  0.633464  -0.000831  0.307793  1
  Fe  Fe41  1  0.673375  0.140194  0.338063  1
  Fe  Fe42  1  0.057676  0.177967  0.290173  1
  Fe  Fe43  1  0.173368  0.640194  0.338061  1
  Fe  Fe44  1  0.557672  0.677967  0.290173  1
  Fe  Fe45  1  0.494863  0.496227  0.316728  1
  Fe  Fe46  1  0.087934  0.458957  0.359911  1
  Fe  Fe47  1  0.994864  0.996229  0.316728  1
  Fe  Fe48  1  0.587938  0.958946  0.359911  1
  Fe  Fe49  1  0.915026  0.506770  0.386953  1
  Fe  Fe50  1  0.505109  0.462014  0.429870  1
  Fe  Fe51  1  0.415033  0.006765  0.386953  1
  Fe  Fe52  1  0.005123  0.962012  0.429870  1
  Fe  Fe53  1  0.636518  0.288832  0.451276  1
  Fe  Fe54  1  0.048032  0.330287  0.408685  1
  Fe  Fe55  1  0.136527  0.788827  0.451274  1
  Fe  Fe56  1  0.548040  0.830285  0.408683  1
  Fe  Fe57  1  0.683850  0.243354  0.407406  1
  Fe  Fe58  1  0.272939  0.199975  0.450845  1
  Fe  Fe59  1  0.183858  0.743357  0.407402  1
  Fe  Fe60  1  0.772953  0.699980  0.450845  1
  Fe  Fe61  1  0.895961  0.180099  0.383233  1
  Fe  Fe62  1  0.523150  0.137849  0.430336  1
  Fe  Fe63  1  0.395980  0.680095  0.383232  1
  Fe  Fe64  1  0.023238  0.637836  0.430342  1
  Fe  Fe65  1  0.513546  0.516059  0.378744  1
  Fe  Fe66  1  0.102591  0.477122  0.422391  1
  Fe  Fe67  1  0.013544  0.016064  0.378746  1
  Fe  Fe68  1  0.602591  0.977117  0.422394  1
  Fe  Fe69  1  0.864573  0.355868  0.377456  1
  Fe  Fe70  1  0.455829  0.311925  0.419881  1
  Fe  Fe71  1  0.364566  0.855868  0.377454  1
  Fe  Fe72  1  0.955828  0.811915  0.419883  1
  Fe  Fe73  1  0.474684  0.179278  0.383178  1
  Fe  Fe74  1  0.075670  0.149588  0.415892  1
  Fe  Fe75  1  0.974677  0.679287  0.383182  1
  Fe  Fe76  1  0.575664  0.649577  0.415895  1
  Fe  Fe77  1  0.862421  0.202341  0.443740  1
  Fe  Fe78  1  0.269196  0.243731  0.400683  1
  Fe  Fe79  1  0.362411  0.702337  0.443740  1
  Fe  Fe80  1  0.769189  0.743733  0.400684  1
  Fe  Fe81  1  0.687725  0.090936  0.392548  1
  Fe  Fe82  1  0.275887  0.050748  0.436188  1
  Fe  Fe83  1  0.187727  0.590937  0.392542  1
  Fe  Fe84  1  0.775885  0.550749  0.436187  1
  Fe  Fe85  1  0.869655  0.380841  0.434321  1
  Fe  Fe86  1  0.277916  0.416467  0.390771  1
  Fe  Fe87  1  0.369659  0.880829  0.434322  1
  Fe  Fe88  1  0.777926  0.916467  0.390769  1
  Fe  Fe89  1  0.858931  0.058360  0.424866  1
  Fe  Fe90  1  0.263704  0.097009  0.381257  1
  Fe  Fe91  1  0.358914  0.558363  0.424866  1
  Fe  Fe92  1  0.763692  0.597008  0.381256  1
  Fe  Fe93  1  0.677921  0.413323  0.401960  1
  Fe  Fe94  1  0.272558  0.374342  0.445641  1
  Fe  Fe95  1  0.177926  0.913337  0.401961  1
  Fe  Fe96  1  0.772588  0.874322  0.445641  1
  Fe  Fe97  1  0.096732  0.423929  0.472936  1
  Fe  Fe98  1  0.687683  0.382289  0.516038  1
  Fe  Fe99  1  0.596756  0.923936  0.472942  1
  Fe  Fe100  1  0.187705  0.882290  0.516037  1
  Fe  Fe101  1  0.817425  0.209489  0.537681  1
  Fe  Fe102  1  0.227114  0.246812  0.494629  1
  Fe  Fe103  1  0.317425  0.709496  0.537681  1
  Fe  Fe104  1  0.727126  0.746805  0.494628  1
  Fe  Fe105  1  0.862289  0.160828  0.493952  1
  Fe  Fe106  1  0.453530  0.119409  0.537380  1
  Fe  Fe107  1  0.362296  0.660830  0.493955  1
  Fe  Fe108  1  0.953530  0.619410  0.537382  1
  Fe  Fe109  1  0.071191  0.099359  0.468476  1
  Fe  Fe110  1  0.669727  0.058218  0.513009  1
  Fe  Fe111  1  0.571201  0.599370  0.468475  1
  Fe  Fe112  1  0.169838  0.558220  0.513027  1
  Fe  Fe113  1  0.693621  0.435954  0.465745  1
  Fe  Fe114  1  0.283743  0.394426  0.508983  1
  Fe  Fe115  1  0.193625  0.935947  0.465745  1
  Fe  Fe116  1  0.783743  0.894417  0.508984  1
  Fe  Fe117  1  0.047596  0.273173  0.463274  1
  Fe  Fe118  1  0.639563  0.231992  0.505995  1
  Fe  Fe119  1  0.547587  0.773182  0.463274  1
  Fe  Fe120  1  0.139556  0.731994  0.505996  1
  Fe  Fe121  1  0.662982  0.102146  0.465136  1
  Fe  Fe122  1  0.257522  0.070047  0.501552  1
  Fe  Fe123  1  0.162893  0.602064  0.465195  1
  Fe  Fe124  1  0.757512  0.570044  0.501553  1
  Fe  Fe125  1  0.046042  0.122629  0.530032  1
  Fe  Fe126  1  0.453745  0.162755  0.487050  1
  Fe  Fe127  1  0.546033  0.622635  0.530032  1
  Fe  Fe128  1  0.953734  0.662753  0.487052  1
  Fe  Fe129  1  0.866865  0.008972  0.479410  1
  Fe  Fe130  1  0.458414  0.969628  0.522584  1
  Fe  Fe131  1  0.366859  0.508980  0.479408  1
  Fe  Fe132  1  0.958417  0.469639  0.522583  1
  Fe  Fe133  1  0.049133  0.296066  0.521425  1
  Fe  Fe134  1  0.459383  0.335488  0.477277  1
  Fe  Fe135  1  0.549114  0.796054  0.521431  1
  Fe  Fe136  1  0.959398  0.835470  0.477271  1
  Fe  Fe137  1  0.040714  0.977503  0.510835  1
  Fe  Fe138  1  0.448713  0.016343  0.467792  1
  Fe  Fe139  1  0.540698  0.477510  0.510835  1
  Fe  Fe140  1  0.948683  0.516335  0.467791  1
  Fe  Fe141  1  0.861234  0.333990  0.488191  1
  Fe  Fe142  1  0.454044  0.294396  0.531609  1
  Fe  Fe143  1  0.361217  0.833987  0.488186  1
  Fe  Fe144  1  0.954047  0.794394  0.531607  1
  Fe  Fe145  1  0.280851  0.344310  0.559726  1
  Fe  Fe146  1  0.869291  0.303650  0.601966  1
  Fe  Fe147  1  0.780870  0.844312  0.559730  1
  Fe  Fe148  1  0.369286  0.803656  0.601970  1
  Fe  Fe149  1  0.998038  0.130713  0.623627  1
  Fe  Fe150  1  0.408589  0.168320  0.581110  1
  Fe  Fe151  1  0.498033  0.630723  0.623627  1
  Fe  Fe152  1  0.908588  0.668325  0.581111  1
  Fe  Fe153  1  0.043886  0.080905  0.580139  1
  Fe  Fe154  1  0.634331  0.040307  0.623975  1
  Fe  Fe155  1  0.543886  0.580910  0.580138  1
  Fe  Fe156  1  0.134329  0.540309  0.623975  1
  Fe  Fe157  1  0.251938  0.021007  0.554632  1
  Fe  Fe158  1  0.844157  0.980476  0.597731  1
  Fe  Fe159  1  0.751934  0.521006  0.554634  1
  Fe  Fe160  1  0.344161  0.480479  0.597731  1
  Fe  Fe161  1  0.874744  0.356733  0.552603  1
  Fe  Fe162  1  0.465910  0.315554  0.595404  1
  Fe  Fe163  1  0.374740  0.856732  0.552608  1
  Fe  Fe164  1  0.965905  0.815556  0.595407  1
  Fe  Fe165  1  0.230972  0.193943  0.549266  1
  Fe  Fe166  1  0.822228  0.152758  0.591998  1
  Fe  Fe167  1  0.730964  0.693947  0.549268  1
  Fe  Fe168  1  0.322227  0.652764  0.592000  1
  Fe  Fe169  1  0.849041  0.030102  0.544782  1
  Fe  Fe170  1  0.438736  0.991008  0.587703  1
  Fe  Fe171  1  0.349033  0.530098  0.544793  1
  Fe  Fe172  1  0.938746  0.491013  0.587703  1
  Fe  Fe173  1  0.227351  0.043916  0.616194  1
  Fe  Fe174  1  0.636466  0.083382  0.573253  1
  Fe  Fe175  1  0.727356  0.543916  0.616194  1
  Fe  Fe176  1  0.136462  0.583391  0.573255  1
  Fe  Fe177  1  0.048308  0.930498  0.565861  1
  Fe  Fe178  1  0.640161  0.890199  0.609269  1
  Fe  Fe179  1  0.548313  0.430498  0.565859  1
  Fe  Fe180  1  0.140170  0.390202  0.609266  1
  Fe  Fe181  1  0.230665  0.217830  0.607602  1
  Fe  Fe182  1  0.639663  0.257948  0.564112  1
  Fe  Fe183  1  0.730645  0.717825  0.607604  1
  Fe  Fe184  1  0.139662  0.757951  0.564118  1
  Fe  Fe185  1  0.221758  0.898239  0.597103  1
  Fe  Fe186  1  0.631698  0.936914  0.554006  1
  Fe  Fe187  1  0.721760  0.398243  0.597102  1
  Fe  Fe188  1  0.131685  0.436915  0.554000  1
  Fe  Fe189  1  0.044202  0.255401  0.574882  1
  Fe  Fe190  1  0.634889  0.215635  0.617786  1
  Fe  Fe191  1  0.544213  0.755403  0.574883  1
  Fe  Fe192  1  0.134878  0.715632  0.617795  1
  Fe  Fe193  1  0.463823  0.264329  0.646250  1
  Fe  Fe194  1  0.067354  0.223942  0.692024  1
  Fe  Fe195  1  0.963818  0.764341  0.646254  1
  Fe  Fe196  1  0.567343  0.723937  0.692026  1
  Fe  Fe197  1  0.181804  0.061660  0.710060  1
  Fe  Fe198  1  0.590297  0.089186  0.667646  1
  Fe  Fe199  1  0.681808  0.561660  0.710059  1
  Fe  Fe200  1  0.090296  0.589181  0.667648  1
  Fe  Fe201  1  0.225413  0.002471  0.665727  1
  Fe  Fe202  1  0.821205  0.962999  0.709420  1
  Fe  Fe203  1  0.725410  0.502466  0.665726  1
  Fe  Fe204  1  0.321209  0.462993  0.709420  1
  Fe  Fe205  1  0.433036  0.942472  0.641357  1
  Fe  Fe206  1  0.020963  0.902616  0.683786  1
  Fe  Fe207  1  0.933038  0.442467  0.641356  1
  Fe  Fe208  1  0.520958  0.402622  0.683783  1
  Fe  Fe209  1  0.058229  0.277606  0.639702  1
  Fe  Fe210  1  0.653264  0.238665  0.682670  1
  Fe  Fe211  1  0.558220  0.777607  0.639706  1
  Fe  Fe212  1  0.153259  0.738661  0.682672  1
  Fe  Fe213  1  0.412568  0.114270  0.635274  1
  Fe  Fe214  1  0.002583  0.074643  0.677877  1
  Fe  Fe215  1  0.912563  0.614277  0.635276  1
  Fe  Fe216  1  0.502587  0.574648  0.677876  1
  Fe  Fe217  1  0.030788  0.951641  0.630991  1
  Fe  Fe218  1  0.623290  0.913382  0.673788  1
  Fe  Fe219  1  0.530795  0.451641  0.630987  1
  Fe  Fe220  1  0.123297  0.413383  0.673785  1
  Fe  Fe221  1  0.409023  0.973814  0.704255  1
  Fe  Fe222  1  0.816057  0.007420  0.659924  1
  Fe  Fe223  1  0.909028  0.473811  0.704254  1
  Fe  Fe224  1  0.316055  0.507421  0.659923  1
  Fe  Fe225  1  0.231367  0.851321  0.651729  1
  Fe  Fe226  1  0.822371  0.804756  0.696567  1
  Fe  Fe227  1  0.731373  0.351318  0.651726  1
  Fe  Fe228  1  0.322374  0.304757  0.696564  1
  Fe  Fe229  1  0.394895  0.142446  0.692043  1
  Fe  Fe230  1  0.814257  0.180378  0.648952  1
  Fe  Fe231  1  0.894900  0.642437  0.692044  1
  Fe  Fe232  1  0.314262  0.680374  0.648955  1
  Fe  Fe233  1  0.408709  0.823818  0.682696  1
  Fe  Fe234  1  0.815007  0.859119  0.640815  1
  Fe  Fe235  1  0.908715  0.323813  0.682694  1
  Fe  Fe236  1  0.315011  0.359125  0.640811  1
  Fe  Fe237  1  0.228691  0.179533  0.658354  1
  Fe  Fe238  1  0.824577  0.141772  0.698987  1
  Fe  Fe239  1  0.728695  0.679534  0.658357  1
  Fe  Fe240  1  0.324566  0.641772  0.698990  1
  C  C241  1  0.549740  0.082332  0.365518  1
  C  C242  1  0.959662  0.120542  0.321873  1
  C  C243  1  0.049728  0.582335  0.365516  1
  C  C244  1  0.459650  0.620542  0.321871  1
  C  C245  1  0.757225  0.591022  0.340543  1
  C  C246  1  0.160698  0.629130  0.297461  1
  C  C247  1  0.257230  0.091023  0.340543  1
  C  C248  1  0.660713  0.129105  0.297462  1
  C  C249  1  0.685675  0.354963  0.323233  1
  C  C250  1  0.275852  0.311768  0.365715  1
  C  C251  1  0.185669  0.854973  0.323234  1
  C  C252  1  0.775858  0.811764  0.365714  1
  C  C253  1  0.376014  0.392403  0.301498  1
  C  C254  1  0.976201  0.350148  0.345517  1
  C  C255  1  0.876011  0.892404  0.301497  1
  C  C256  1  0.476199  0.850147  0.345517  1
  C  C257  1  0.732968  0.997145  0.451324  1
  C  C258  1  0.140634  0.036436  0.408376  1
  C  C259  1  0.232946  0.497166  0.451326  1
  C  C260  1  0.640618  0.536453  0.408376  1
  C  C261  1  0.935418  0.510642  0.427129  1
  C  C262  1  0.345072  0.546493  0.384314  1
  C  C263  1  0.435415  0.010630  0.427130  1
  C  C264  1  0.845070  0.046496  0.384314  1
  C  C265  1  0.868389  0.275313  0.409666  1
  C  C266  1  0.457854  0.231176  0.452102  1
  C  C267  1  0.368396  0.775312  0.409664  1
  C  C268  1  0.957871  0.731151  0.452099  1
  C  C269  1  0.564281  0.305667  0.387424  1
  C  C270  1  0.158363  0.267567  0.431175  1
  C  C271  1  0.064260  0.805652  0.387422  1
  C  C272  1  0.658359  0.767567  0.431177  1
  C  C273  1  0.915406  0.917311  0.537603  1
  C  C274  1  0.323723  0.956962  0.494735  1
  C  C275  1  0.415397  0.417312  0.537603  1
  C  C276  1  0.823705  0.456966  0.494738  1
  C  C277  1  0.114730  0.424974  0.513488  1
  C  C278  1  0.524110  0.465581  0.470326  1
  C  C279  1  0.614729  0.924957  0.513494  1
  C  C280  1  0.024112  0.965570  0.470326  1
  C  C281  1  0.047010  0.193089  0.495734  1
  C  C282  1  0.638072  0.153761  0.538912  1
  C  C283  1  0.547018  0.693095  0.495733  1
  C  C284  1  0.138071  0.653772  0.538915  1
  C  C285  1  0.748064  0.226649  0.473487  1
  C  C286  1  0.341195  0.187334  0.517129  1
  C  C287  1  0.248041  0.726618  0.473487  1
  C  C288  1  0.841189  0.687334  0.517132  1
  C  C289  1  0.097126  0.838644  0.624115  1
  C  C290  1  0.506846  0.878558  0.581158  1
  C  C291  1  0.597128  0.338641  0.624112  1
  C  C292  1  0.006845  0.378560  0.581154  1
  C  C293  1  0.297522  0.346795  0.600316  1
  C  C294  1  0.705409  0.387206  0.556564  1
  C  C295  1  0.797517  0.846793  0.600320  1
  C  C296  1  0.205404  0.887208  0.556565  1
  C  C297  1  0.228450  0.114666  0.581975  1
  C  C298  1  0.818997  0.074231  0.624896  1
  C  C299  1  0.728450  0.614668  0.581976  1
  C  C300  1  0.318995  0.574233  0.624897  1
  C  C301  1  0.932058  0.148630  0.559648  1
  C  C302  1  0.523433  0.108095  0.603227  1
  C  C303  1  0.432055  0.648638  0.559649  1
  C  C304  1  0.023430  0.608100  0.603229  1
  C  C305  1  0.289239  0.761827  0.710320  1
  C  C306  1  0.691040  0.800330  0.668076  1
  C  C307  1  0.789245  0.261824  0.710318  1
  C  C308  1  0.191047  0.300330  0.668072  1
  C  C309  1  0.483711  0.268623  0.686769  1
  C  C310  1  0.888636  0.308423  0.642362  1
  C  C311  1  0.983708  0.768616  0.686773  1
  C  C312  1  0.388630  0.808428  0.642364  1
  C  C313  1  0.409641  0.036969  0.668434  1
  C  C314  1  0.005599  0.998310  0.711095  1
  C  C315  1  0.909638  0.536962  0.668433  1
  C  C316  1  0.505596  0.498311  0.711094  1
  C  C317  1  0.113016  0.070691  0.645642  1
  C  C318  1  0.704041  0.029864  0.690392  1
  C  C319  1  0.613015  0.570690  0.645641  1
  C  C320  1  0.204039  0.529859  0.690392  1
