# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91154082
_cell_length_b   20.87574024
_cell_length_c   47.43633403
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.58144336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe216 C72'
_cell_volume   6770.5344116
_cell_formula_units_Z   72
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  0.233406  0.181525  0.322459  1
  Fe  Fe2  1  0.091418  0.505109  0.346210  1
  Fe  Fe3  1  0.375298  0.859732  0.298848  1
  Fe  Fe4  1  0.627419  0.057541  0.341685  1
  Fe  Fe5  1  0.909605  0.407236  0.292648  1
  Fe  Fe6  1  0.769661  0.731934  0.315934  1
  Fe  Fe7  1  0.600256  0.030847  0.293385  1
  Fe  Fe8  1  0.435755  0.346941  0.315531  1
  Fe  Fe9  1  0.295582  0.672368  0.339123  1
  Fe  Fe10  1  0.490188  0.951338  0.326992  1
  Fe  Fe11  1  0.331763  0.275780  0.349997  1
  Fe  Fe12  1  0.635317  0.626890  0.303386  1
  Fe  Fe13  1  0.622650  0.169610  0.344963  1
  Fe  Fe14  1  0.912687  0.520620  0.298393  1
  Fe  Fe15  1  0.767357  0.845272  0.320470  1
  Fe  Fe16  1  0.270194  0.065665  0.320834  1
  Fe  Fe17  1  0.121345  0.390685  0.345147  1
  Fe  Fe18  1  0.409455  0.742418  0.297569  1
  Fe  Fe19  1  0.828439  0.947442  0.350514  1
  Fe  Fe20  1  0.110881  0.297844  0.305722  1
  Fe  Fe21  1  0.972464  0.622522  0.327346  1
  Fe  Fe22  1  0.957983  0.016780  0.314012  1
  Fe  Fe23  1  0.818845  0.341530  0.338195  1
  Fe  Fe24  1  0.104722  0.693121  0.290416  1
  Fe  Fe25  1  0.248942  0.885203  0.350709  1
  Fe  Fe26  1  0.529339  0.235715  0.302883  1
  Fe  Fe27  1  0.394360  0.561661  0.327983  1
  Fe  Fe28  1  0.789737  0.128472  0.302373  1
  Fe  Fe29  1  0.642922  0.450463  0.325587  1
  Fe  Fe30  1  0.494990  0.775671  0.349945  1
  Fe  Fe31  1  0.026353  0.904054  0.298596  1
  Fe  Fe32  1  0.884003  0.232006  0.323122  1
  Fe  Fe33  1  0.748191  0.556120  0.346607  1
  Fe  Fe34  1  0.993951  0.114466  0.349686  1
  Fe  Fe35  1  0.279868  0.464598  0.304637  1
  Fe  Fe36  1  0.137015  0.789668  0.326505  1
  Fe  Fe37  1  0.805388  0.152452  0.394146  1
  Fe  Fe38  1  0.663476  0.477460  0.417754  1
  Fe  Fe39  1  0.946956  0.828390  0.370292  1
  Fe  Fe40  1  0.197894  0.029067  0.412047  1
  Fe  Fe41  1  0.482300  0.380755  0.364126  1
  Fe  Fe42  1  0.340056  0.704796  0.388143  1
  Fe  Fe43  1  0.154728  0.994335  0.363085  1
  Fe  Fe44  1  0.008678  0.319849  0.386709  1
  Fe  Fe45  1  0.866554  0.643372  0.410453  1
  Fe  Fe46  1  0.045645  0.923919  0.397634  1
  Fe  Fe47  1  0.903122  0.248048  0.421463  1
  Fe  Fe48  1  0.189727  0.599812  0.373821  1
  Fe  Fe49  1  0.193756  0.141391  0.416589  1
  Fe  Fe50  1  0.477889  0.492904  0.368606  1
  Fe  Fe51  1  0.336818  0.817379  0.392617  1
  Fe  Fe52  1  0.839199  0.038916  0.392708  1
  Fe  Fe53  1  0.694366  0.363179  0.416720  1
  Fe  Fe54  1  0.979891  0.714786  0.368925  1
  Fe  Fe55  1  0.398812  0.919529  0.422116  1
  Fe  Fe56  1  0.683783  0.271115  0.374632  1
  Fe  Fe57  1  0.541143  0.595291  0.398115  1
  Fe  Fe58  1  0.540288  0.989575  0.385886  1
  Fe  Fe59  1  0.394126  0.313481  0.409765  1
  Fe  Fe60  1  0.681897  0.665122  0.362191  1
  Fe  Fe61  1  0.818248  0.858083  0.422614  1
  Fe  Fe62  1  0.104364  0.209964  0.375061  1
  Fe  Fe63  1  0.959038  0.533972  0.398557  1
  Fe  Fe64  1  0.348842  0.100008  0.373612  1
  Fe  Fe65  1  0.207525  0.423994  0.397549  1
  Fe  Fe66  1  0.065896  0.748039  0.421339  1
  Fe  Fe67  1  0.604240  0.880900  0.370863  1
  Fe  Fe68  1  0.460317  0.204898  0.394609  1
  Fe  Fe69  1  0.317910  0.528898  0.418393  1
  Fe  Fe70  1  0.564812  0.086436  0.421221  1
  Fe  Fe71  1  0.849050  0.438032  0.373518  1
  Fe  Fe72  1  0.706902  0.762197  0.397632  1
  Fe  Fe73  1  0.378242  0.125096  0.465550  1
  Fe  Fe74  1  0.236206  0.449335  0.489401  1
  Fe  Fe75  1  0.520179  0.801021  0.441717  1
  Fe  Fe76  1  0.770288  0.001205  0.483531  1
  Fe  Fe77  1  0.054826  0.353159  0.435830  1
  Fe  Fe78  1  0.912389  0.677028  0.459652  1
  Fe  Fe79  1  0.724484  0.967661  0.434382  1
  Fe  Fe80  1  0.581382  0.291864  0.458214  1
  Fe  Fe81  1  0.438879  0.615930  0.482143  1
  Fe  Fe82  1  0.617351  0.896057  0.469019  1
  Fe  Fe83  1  0.474832  0.220175  0.492876  1
  Fe  Fe84  1  0.759131  0.572043  0.445061  1
  Fe  Fe85  1  0.766335  0.113523  0.488198  1
  Fe  Fe86  1  0.051247  0.465621  0.440495  1
  Fe  Fe87  1  0.908700  0.789489  0.464272  1
  Fe  Fe88  1  0.410429  0.011234  0.464211  1
  Fe  Fe89  1  0.267449  0.335257  0.488194  1
  Fe  Fe90  1  0.551918  0.687084  0.440494  1
  Fe  Fe91  1  0.971306  0.891555  0.493581  1
  Fe  Fe92  1  0.256313  0.243436  0.446033  1
  Fe  Fe93  1  0.113572  0.567424  0.469870  1
  Fe  Fe94  1  0.110866  0.961459  0.457354  1
  Fe  Fe95  1  0.967058  0.285676  0.481266  1
  Fe  Fe96  1  0.251764  0.637649  0.433608  1
  Fe  Fe97  1  0.390158  0.830263  0.494257  1
  Fe  Fe98  1  0.675109  0.182307  0.446543  1
  Fe  Fe99  1  0.532779  0.506276  0.470483  1
  Fe  Fe100  1  0.922655  0.072165  0.445206  1
  Fe  Fe101  1  0.780176  0.396269  0.469035  1
  Fe  Fe102  1  0.638174  0.720102  0.492770  1
  Fe  Fe103  1  0.175347  0.852912  0.442285  1
  Fe  Fe104  1  0.033210  0.177203  0.466169  1
  Fe  Fe105  1  0.890650  0.500988  0.489920  1
  Fe  Fe106  1  0.137024  0.058495  0.492742  1
  Fe  Fe107  1  0.421714  0.410381  0.445139  1
  Fe  Fe108  1  0.279517  0.734289  0.469029  1
  Fe  Fe109  1  0.951409  0.097248  0.537094  1
  Fe  Fe110  1  0.809809  0.421324  0.560947  1
  Fe  Fe111  1  0.093908  0.773252  0.513294  1
  Fe  Fe112  1  0.342702  0.973205  0.554993  1
  Fe  Fe113  1  0.627495  0.325288  0.507367  1
  Fe  Fe114  1  0.484963  0.649177  0.531170  1
  Fe  Fe115  1  0.296887  0.939741  0.505852  1
  Fe  Fe116  1  0.154079  0.264000  0.529762  1
  Fe  Fe117  1  0.011516  0.588004  0.553629  1
  Fe  Fe118  1  0.190006  0.867946  0.540511  1
  Fe  Fe119  1  0.047702  0.192195  0.564393  1
  Fe  Fe120  1  0.331392  0.544269  0.516864  1
  Fe  Fe121  1  0.338957  0.085581  0.559693  1
  Fe  Fe122  1  0.623665  0.437672  0.512059  1
  Fe  Fe123  1  0.480824  0.761404  0.535766  1
  Fe  Fe124  1  0.983107  0.983408  0.535740  1
  Fe  Fe125  1  0.841028  0.307042  0.559723  1
  Fe  Fe126  1  0.125563  0.658985  0.512069  1
  Fe  Fe127  1  0.543937  0.863700  0.565053  1
  Fe  Fe128  1  0.828847  0.215553  0.517525  1
  Fe  Fe129  1  0.686302  0.539463  0.541334  1
  Fe  Fe130  1  0.683076  0.933550  0.528733  1
  Fe  Fe131  1  0.539858  0.257693  0.552751  1
  Fe  Fe132  1  0.824308  0.609629  0.505062  1
  Fe  Fe133  1  0.962098  0.802401  0.565698  1
  Fe  Fe134  1  0.247732  0.154427  0.518137  1
  Fe  Fe135  1  0.105154  0.478428  0.542049  1
  Fe  Fe136  1  0.494855  0.044274  0.516634  1
  Fe  Fe137  1  0.352888  0.368279  0.540549  1
  Fe  Fe138  1  0.210856  0.692274  0.564661  1
  Fe  Fe139  1  0.748343  0.825257  0.513743  1
  Fe  Fe140  1  0.605855  0.149209  0.537640  1
  Fe  Fe141  1  0.463960  0.473455  0.561467  1
  Fe  Fe142  1  0.709886  0.030614  0.564128  1
  Fe  Fe143  1  0.994665  0.382426  0.516606  1
  Fe  Fe144  1  0.851801  0.706402  0.540462  1
  Fe  Fe145  1  0.525319  0.069391  0.608651  1
  Fe  Fe146  1  0.382170  0.393277  0.632341  1
  Fe  Fe147  1  0.665059  0.745253  0.584602  1
  Fe  Fe148  1  0.915933  0.944850  0.626640  1
  Fe  Fe149  1  0.200484  0.297147  0.578903  1
  Fe  Fe150  1  0.057571  0.620933  0.603035  1
  Fe  Fe151  1  0.869270  0.911832  0.577342  1
  Fe  Fe152  1  0.727043  0.235919  0.601312  1
  Fe  Fe153  1  0.583967  0.559703  0.625461  1
  Fe  Fe154  1  0.762560  0.840212  0.611806  1
  Fe  Fe155  1  0.622776  0.164205  0.635832  1
  Fe  Fe156  1  0.905561  0.515835  0.588157  1
  Fe  Fe157  1  0.912771  0.057111  0.631317  1
  Fe  Fe158  1  0.196820  0.409578  0.583641  1
  Fe  Fe159  1  0.055089  0.734200  0.607841  1
  Fe  Fe160  1  0.557859  0.955411  0.607185  1
  Fe  Fe161  1  0.414562  0.278809  0.631237  1
  Fe  Fe162  1  0.697052  0.631037  0.583491  1
  Fe  Fe163  1  0.115817  0.835764  0.636386  1
  Fe  Fe164  1  0.401815  0.187522  0.589106  1
  Fe  Fe165  1  0.259395  0.511655  0.612717  1
  Fe  Fe166  1  0.257875  0.904965  0.599949  1
  Fe  Fe167  1  0.113427  0.229297  0.624267  1
  Fe  Fe168  1  0.396489  0.582206  0.576900  1
  Fe  Fe169  1  0.537253  0.774203  0.637946  1
  Fe  Fe170  1  0.820363  0.126393  0.589663  1
  Fe  Fe171  1  0.678330  0.450084  0.613655  1
  Fe  Fe172  1  0.066877  0.016244  0.588067  1
  Fe  Fe173  1  0.924903  0.340105  0.612160  1
  Fe  Fe174  1  0.774645  0.664466  0.635236  1
  Fe  Fe175  1  0.320749  0.796734  0.585504  1
  Fe  Fe176  1  0.178888  0.120880  0.609253  1
  Fe  Fe177  1  0.037963  0.445443  0.632970  1
  Fe  Fe178  1  0.283485  0.002473  0.635157  1
  Fe  Fe179  1  0.567393  0.354454  0.588086  1
  Fe  Fe180  1  0.425195  0.678421  0.612266  1
  Fe  Fe181  1  0.123923  0.039651  0.680755  1
  Fe  Fe182  1  0.957160  0.365330  0.703910  1
  Fe  Fe183  1  0.233298  0.717815  0.656378  1
  Fe  Fe184  1  0.476682  0.923643  0.697111  1
  Fe  Fe185  1  0.773453  0.269192  0.650629  1
  Fe  Fe186  1  0.620036  0.595197  0.673632  1
  Fe  Fe187  1  0.442415  0.883956  0.649346  1
  Fe  Fe188  1  0.300247  0.207699  0.672930  1
  Fe  Fe189  1  0.147608  0.533680  0.695323  1
  Fe  Fe190  1  0.327840  0.815132  0.684187  1
  Fe  Fe191  1  0.187323  0.136172  0.707222  1
  Fe  Fe192  1  0.470143  0.488269  0.659820  1
  Fe  Fe193  1  0.494984  0.037163  0.704493  1
  Fe  Fe194  1  0.769311  0.381440  0.655362  1
  Fe  Fe195  1  0.612151  0.706487  0.678062  1
  Fe  Fe196  1  0.120920  0.925309  0.678035  1
  Fe  Fe197  1  0.993676  0.247306  0.702892  1
  Fe  Fe198  1  0.269399  0.603126  0.655376  1
  Fe  Fe199  1  0.677916  0.811585  0.702305  1
  Fe  Fe200  1  0.976019  0.159159  0.660651  1
  Fe  Fe201  1  0.829064  0.485088  0.681922  1
  Fe  Fe202  1  0.829043  0.877877  0.671787  1
  Fe  Fe203  1  0.685586  0.202853  0.696123  1
  Fe  Fe204  1  0.968517  0.554466  0.648237  1
  Fe  Fe205  1  0.091407  0.754453  0.706315  1
  Fe  Fe206  1  0.394018  0.098302  0.661223  1
  Fe  Fe207  1  0.250984  0.421369  0.685479  1
  Fe  Fe208  1  0.625047  0.988686  0.658786  1
  Fe  Fe209  1  0.483311  0.312541  0.682820  1
  Fe  Fe210  1  0.324418  0.638432  0.705161  1
  Fe  Fe211  1  0.893353  0.769209  0.656653  1
  Fe  Fe212  1  0.754137  0.091881  0.680875  1
  Fe  Fe213  1  0.609628  0.418373  0.704302  1
  Fe  Fe214  1  0.845080  0.976146  0.704082  1
  Fe  Fe215  1  0.140180  0.326290  0.659548  1
  Fe  Fe216  1  0.992408  0.651240  0.681957  1
  C  C217  1  0.997076  0.873152  0.336276  1
  C  C218  1  0.275497  0.226744  0.288224  1
  C  C219  1  0.145308  0.550022  0.312387  1
  C  C220  1  0.785082  0.213516  0.286624  1
  C  C221  1  0.644866  0.535909  0.310612  1
  C  C222  1  0.504327  0.860401  0.334690  1
  C  C223  1  0.399452  0.020729  0.352516  1
  C  C224  1  0.681935  0.371245  0.304303  1
  C  C225  1  0.543435  0.696599  0.328683  1
  C  C226  1  0.894937  0.033479  0.353031  1
  C  C227  1  0.174444  0.384414  0.305408  1
  C  C228  1  0.033463  0.709346  0.329190  1
  C  C229  1  0.568239  0.845731  0.407594  1
  C  C230  1  0.854182  0.197497  0.360147  1
  C  C231  1  0.709564  0.521516  0.383371  1
  C  C232  1  0.357963  0.184927  0.358523  1
  C  C233  1  0.213896  0.509017  0.382402  1
  C  C234  1  0.072336  0.833088  0.406221  1
  C  C235  1  0.970928  0.993032  0.423974  1
  C  C236  1  0.255447  0.344930  0.376265  1
  C  C237  1  0.112898  0.668898  0.400094  1
  C  C238  1  0.463451  0.005829  0.424460  1
  C  C239  1  0.746925  0.357599  0.376960  1
  C  C240  1  0.605179  0.681627  0.400753  1
  C  C241  1  0.140777  0.817758  0.479063  1
  C  C242  1  0.425660  0.169758  0.431386  1
  C  C243  1  0.283522  0.493907  0.455207  1
  C  C244  1  0.929265  0.157288  0.430180  1
  C  C245  1  0.786324  0.481339  0.453920  1
  C  C246  1  0.644003  0.805309  0.477786  1
  C  C247  1  0.543085  0.965188  0.495367  1
  C  C248  1  0.827965  0.317130  0.447802  1
  C  C249  1  0.685485  0.640925  0.471553  1
  C  C250  1  0.035727  0.977875  0.495982  1
  C  C251  1  0.319922  0.329858  0.448430  1
  C  C252  1  0.177447  0.653810  0.472284  1
  C  C253  1  0.712888  0.789883  0.550448  1
  C  C254  1  0.998465  0.141901  0.502911  1
  C  C255  1  0.856213  0.465887  0.526711  1
  C  C256  1  0.501523  0.129437  0.501658  1
  C  C257  1  0.358930  0.453469  0.525560  1
  C  C258  1  0.216597  0.777290  0.549463  1
  C  C259  1  0.115658  0.937108  0.566841  1
  C  C260  1  0.400689  0.289167  0.519295  1
  C  C261  1  0.258253  0.613285  0.543311  1
  C  C262  1  0.608371  0.950035  0.567370  1
  C  C263  1  0.892659  0.301948  0.519933  1
  C  C264  1  0.750126  0.625854  0.543738  1
  C  C265  1  0.288378  0.762061  0.622439  1
  C  C266  1  0.571174  0.113932  0.574389  1
  C  C267  1  0.429390  0.437993  0.598181  1
  C  C268  1  0.074344  0.101487  0.573234  1
  C  C269  1  0.932098  0.425209  0.597154  1
  C  C270  1  0.788689  0.749540  0.620685  1
  C  C271  1  0.688409  0.908868  0.638377  1
  C  C272  1  0.973779  0.261044  0.590888  1
  C  C273  1  0.829962  0.584730  0.614564  1
  C  C274  1  0.182750  0.921790  0.638543  1
  C  C275  1  0.465773  0.273911  0.591430  1
  C  C276  1  0.322866  0.598020  0.615627  1
  C  C277  1  0.846738  0.733041  0.692832  1
  C  C278  1  0.145081  0.085421  0.645994  1
  C  C279  1  0.002562  0.409883  0.669640  1
  C  C280  1  0.648118  0.073599  0.644805  1
  C  C281  1  0.503893  0.397429  0.668572  1
  C  C282  1  0.350833  0.724339  0.692768  1
  C  C283  1  0.256999  0.885192  0.710248  1
  C  C284  1  0.546937  0.232724  0.662408  1
  C  C285  1  0.400001  0.556761  0.686620  1
  C  C286  1  0.740402  0.896750  0.709702  1
  C  C287  1  0.039147  0.245662  0.662928  1
  C  C288  1  0.884787  0.572047  0.686453  1
