# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59274031
_cell_length_b   20.56099151
_cell_length_c   46.04991567
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe144 C48'
_cell_volume   4348.55314561
_cell_formula_units_Z   48
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  0.916520  0.778170  0.395863  1
  Fe  Fe2  1  0.948072  0.958154  0.317456  1
  Fe  Fe3  1  0.936499  0.374251  0.345060  1
  Fe  Fe4  1  0.063060  0.946931  0.393785  1
  Fe  Fe5  1  0.065725  0.132386  0.316057  1
  Fe  Fe6  1  0.075730  0.533734  0.348355  1
  Fe  Fe7  1  0.333104  0.702119  0.323094  1
  Fe  Fe8  1  0.365336  0.102712  0.359310  1
  Fe  Fe9  1  0.405424  0.284182  0.282609  1
  Fe  Fe10  1  0.860486  0.748537  0.338938  1
  Fe  Fe11  1  0.921510  0.163428  0.369931  1
  Fe  Fe12  1  0.914953  0.347574  0.292023  1
  Fe  Fe13  1  0.135079  0.873547  0.356188  1
  Fe  Fe14  1  0.136432  0.287900  0.382941  1
  Fe  Fe15  1  0.131047  0.472561  0.305727  1
  Fe  Fe16  1  0.856661  0.634345  0.314151  1
  Fe  Fe17  1  0.866640  0.044354  0.352987  1
  Fe  Fe18  1  0.863650  0.453609  0.380033  1
  Fe  Fe19  1  0.181625  0.823862  0.306647  1
  Fe  Fe20  1  0.083083  0.253080  0.328855  1
  Fe  Fe21  1  0.120861  0.658755  0.370504  1
  Fe  Fe22  1  0.646468  0.800479  0.285080  1
  Fe  Fe23  1  0.560436  0.198224  0.317392  1
  Fe  Fe24  1  0.576117  0.619753  0.355109  1
  Fe  Fe25  1  0.415782  0.781120  0.358069  1
  Fe  Fe26  1  0.440324  0.958140  0.288768  1
  Fe  Fe27  1  0.428375  0.373892  0.315246  1
  Fe  Fe28  1  0.590241  0.894352  0.381972  1
  Fe  Fe29  1  0.560815  0.074835  0.306296  1
  Fe  Fe30  1  0.601432  0.491392  0.334837  1
  Fe  Fe31  1  0.660925  0.862475  0.326059  1
  Fe  Fe32  1  0.636487  0.274786  0.354749  1
  Fe  Fe33  1  0.616860  0.468255  0.280395  1
  Fe  Fe34  1  0.397618  0.578985  0.300939  1
  Fe  Fe35  1  0.425320  0.982471  0.342574  1
  Fe  Fe36  1  0.407124  0.399655  0.368325  1
  Fe  Fe37  1  0.927747  0.014276  0.502630  1
  Fe  Fe38  1  0.940494  0.190310  0.422381  1
  Fe  Fe39  1  0.919554  0.602282  0.462069  1
  Fe  Fe40  1  0.056825  0.186458  0.498284  1
  Fe  Fe41  1  0.063571  0.363910  0.419187  1
  Fe  Fe42  1  0.078823  0.764222  0.461574  1
  Fe  Fe43  1  0.345751  0.931639  0.435924  1
  Fe  Fe44  1  0.358815  0.339782  0.461962  1
  Fe  Fe45  1  0.351664  0.525078  0.389293  1
  Fe  Fe46  1  0.872629  0.980801  0.450123  1
  Fe  Fe47  1  0.916771  0.400938  0.472601  1
  Fe  Fe48  1  0.870031  0.572483  0.404817  1
  Fe  Fe49  1  0.120085  0.109599  0.461492  1
  Fe  Fe50  1  0.153884  0.517572  0.492998  1
  Fe  Fe51  1  0.142124  0.692076  0.425909  1
  Fe  Fe52  1  0.857144  0.859435  0.428509  1
  Fe  Fe53  1  0.857149  0.281010  0.456046  1
  Fe  Fe54  1  0.855727  0.682874  0.494928  1
  Fe  Fe55  1  0.111270  0.064028  0.409823  1
  Fe  Fe56  1  0.113806  0.485195  0.436008  1
  Fe  Fe57  1  0.127389  0.891004  0.483724  1
  Fe  Fe58  1  0.571716  0.017709  0.395539  1
  Fe  Fe59  1  0.579666  0.440128  0.422347  1
  Fe  Fe60  1  0.582222  0.849733  0.469225  1
  Fe  Fe61  1  0.407803  0.015339  0.468425  1
  Fe  Fe62  1  0.434806  0.189235  0.393457  1
  Fe  Fe63  1  0.414778  0.601627  0.423258  1
  Fe  Fe64  1  0.573900  0.131598  0.487954  1
  Fe  Fe65  1  0.585958  0.310826  0.408183  1
  Fe  Fe66  1  0.622510  0.721839  0.448034  1
  Fe  Fe67  1  0.645409  0.092540  0.432721  1
  Fe  Fe68  1  0.642240  0.509909  0.460274  1
  Fe  Fe69  1  0.641737  0.686715  0.393028  1
  Fe  Fe70  1  0.384056  0.806073  0.414308  1
  Fe  Fe71  1  0.416727  0.217054  0.446220  1
  Fe  Fe72  1  0.371053  0.632098  0.480210  1
  Fe  Fe73  1  0.934807  0.250832  0.604401  1
  Fe  Fe74  1  0.907803  0.424729  0.529434  1
  Fe  Fe75  1  0.914778  0.838441  0.574601  1
  Fe  Fe76  1  0.071716  0.422358  0.602320  1
  Fe  Fe77  1  0.082230  0.590333  0.528633  1
  Fe  Fe78  1  0.079668  0.999939  0.575512  1
  Fe  Fe79  1  0.357149  0.159058  0.541813  1
  Fe  Fe80  1  0.357153  0.580631  0.569349  1
  Fe  Fe81  1  0.355725  0.757193  0.502930  1
  Fe  Fe82  1  0.916728  0.223014  0.551638  1
  Fe  Fe83  1  0.884064  0.633995  0.583550  1
  Fe  Fe84  1  0.871055  0.807970  0.517648  1
  Fe  Fe85  1  0.145407  0.347528  0.565138  1
  Fe  Fe86  1  0.141741  0.753353  0.604830  1
  Fe  Fe87  1  0.142241  0.930158  0.537584  1
  Fe  Fe88  1  0.858814  0.100286  0.535897  1
  Fe  Fe89  1  0.845750  0.508429  0.561934  1
  Fe  Fe90  1  0.851667  0.914989  0.608566  1
  Fe  Fe91  1  0.073901  0.308470  0.509904  1
  Fe  Fe92  1  0.122505  0.718229  0.549824  1
  Fe  Fe93  1  0.085957  0.129241  0.589676  1
  Fe  Fe94  1  0.556824  0.253609  0.499574  1
  Fe  Fe95  1  0.578822  0.675846  0.536285  1
  Fe  Fe96  1  0.563571  0.076157  0.578671  1
  Fe  Fe97  1  0.440493  0.249758  0.575478  1
  Fe  Fe98  1  0.427746  0.425791  0.495228  1
  Fe  Fe99  1  0.419556  0.837786  0.535789  1
  Fe  Fe100  1  0.611268  0.376039  0.588036  1
  Fe  Fe101  1  0.627392  0.549064  0.514133  1
  Fe  Fe102  1  0.613808  0.954873  0.561850  1
  Fe  Fe103  1  0.620084  0.330469  0.536366  1
  Fe  Fe104  1  0.642124  0.747992  0.571951  1
  Fe  Fe105  1  0.653885  0.922495  0.504861  1
  Fe  Fe106  1  0.416771  0.039129  0.525258  1
  Fe  Fe107  1  0.372629  0.459267  0.547735  1
  Fe  Fe108  1  0.370032  0.867585  0.593041  1
  Fe  Fe109  1  0.940309  0.481923  0.709090  1
  Fe  Fe110  1  0.915785  0.658947  0.639790  1
  Fe  Fe111  1  0.928374  0.066174  0.682613  1
  Fe  Fe112  1  0.146428  0.639593  0.712778  1
  Fe  Fe113  1  0.076116  0.820314  0.642749  1
  Fe  Fe114  1  0.060433  0.241842  0.680467  1
  Fe  Fe115  1  0.366639  0.395712  0.644871  1
  Fe  Fe116  1  0.356656  0.805728  0.683707  1
  Fe  Fe117  1  0.363652  0.986458  0.617825  1
  Fe  Fe118  1  0.925318  0.457595  0.655285  1
  Fe  Fe119  1  0.897608  0.861084  0.696919  1
  Fe  Fe120  1  0.907126  0.040412  0.629533  1
  Fe  Fe121  1  0.160916  0.577594  0.671799  1
  Fe  Fe122  1  0.116860  0.971812  0.717464  1
  Fe  Fe123  1  0.136487  0.165281  0.643109  1
  Fe  Fe124  1  0.865335  0.337354  0.638549  1
  Fe  Fe125  1  0.833113  0.737950  0.674764  1
  Fe  Fe126  1  0.905424  0.155884  0.715249  1
  Fe  Fe127  1  0.090246  0.545713  0.615887  1
  Fe  Fe128  1  0.101437  0.948674  0.663021  1
  Fe  Fe129  1  0.060805  0.365231  0.691562  1
  Fe  Fe130  1  0.563056  0.493135  0.604074  1
  Fe  Fe131  1  0.575734  0.906334  0.649503  1
  Fe  Fe132  1  0.565724  0.307680  0.681802  1
  Fe  Fe133  1  0.448071  0.481913  0.680403  1
  Fe  Fe134  1  0.416526  0.661898  0.601996  1
  Fe  Fe135  1  0.436499  0.065816  0.652798  1
  Fe  Fe136  1  0.681622  0.616205  0.691211  1
  Fe  Fe137  1  0.620864  0.781312  0.627354  1
  Fe  Fe138  1  0.583082  0.186986  0.669004  1
  Fe  Fe139  1  0.635080  0.566521  0.641671  1
  Fe  Fe140  1  0.631047  0.967506  0.692131  1
  Fe  Fe141  1  0.636432  0.152167  0.614917  1
  Fe  Fe142  1  0.421510  0.276639  0.627928  1
  Fe  Fe143  1  0.360484  0.691531  0.658920  1
  Fe  Fe144  1  0.414953  0.092493  0.705835  1
  C  C145  1  0.277902  0.732499  0.390808  1
  C  C146  1  0.298672  0.907683  0.320934  1
  C  C147  1  0.286861  0.323378  0.347380  1
  C  C148  1  0.784099  0.824431  0.362126  1
  C  C149  1  0.788108  0.009908  0.286591  1
  C  C150  1  0.783487  0.423029  0.312902  1
  C  C151  1  0.694898  0.717077  0.303267  1
  C  C152  1  0.712628  0.124686  0.338190  1
  C  C153  1  0.714583  0.537571  0.369338  1
  C  C154  1  0.214104  0.021976  0.373971  1
  C  C155  1  0.209315  0.206393  0.294965  1
  C  C156  1  0.212976  0.616298  0.334467  1
  C  C157  1  0.288247  0.966902  0.502075  1
  C  C158  1  0.291929  0.140163  0.425983  1
  C  C159  1  0.281049  0.556511  0.457250  1
  C  C160  1  0.774081  0.060385  0.469733  1
  C  C161  1  0.786873  0.239274  0.390312  1
  C  C162  1  0.776912  0.646962  0.428317  1
  C  C163  1  0.708594  0.942073  0.415858  1
  C  C164  1  0.707456  0.361582  0.441050  1
  C  C165  1  0.721087  0.767335  0.483151  1
  C  C166  1  0.206351  0.259449  0.476919  1
  C  C167  1  0.220440  0.440273  0.400958  1
  C  C168  1  0.221352  0.846762  0.448182  1
  C  C169  1  0.286873  0.200793  0.607547  1
  C  C170  1  0.274080  0.379683  0.528125  1
  C  C171  1  0.276914  0.793106  0.569541  1
  C  C172  1  0.791927  0.299905  0.571875  1
  C  C173  1  0.788245  0.473166  0.495783  1
  C  C174  1  0.781051  0.883556  0.540608  1
  C  C175  1  0.706351  0.180619  0.520940  1
  C  C176  1  0.721359  0.593306  0.549676  1
  C  C177  1  0.720441  0.999794  0.596900  1
  C  C178  1  0.208592  0.497994  0.582001  1
  C  C179  1  0.221087  0.672733  0.514708  1
  C  C180  1  0.207456  0.078485  0.556808  1
  C  C181  1  0.288100  0.430157  0.711267  1
  C  C182  1  0.284101  0.615637  0.635733  1
  C  C183  1  0.283486  0.017037  0.684957  1
  C  C184  1  0.798670  0.532384  0.676925  1
  C  C185  1  0.777909  0.707568  0.607051  1
  C  C186  1  0.786861  0.116688  0.650478  1
  C  C187  1  0.714104  0.418090  0.623888  1
  C  C188  1  0.712975  0.823769  0.663391  1
  C  C189  1  0.709312  0.233673  0.702894  1
  C  C190  1  0.194911  0.722994  0.694592  1
  C  C191  1  0.214586  0.902496  0.628521  1
  C  C192  1  0.212627  0.315380  0.659669  1
