# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59102975
_cell_length_b   22.82570110
_cell_length_c   50.80089562
_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   'Fe180 C60'
_cell_volume   5323.60227629
_cell_formula_units_Z   60
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  0.914170  0.590240  0.363417  1
  Fe  Fe2  1  0.940371  0.306828  0.306928  1
  Fe  Fe3  1  0.911821  0.947179  0.335478  1
  Fe  Fe4  1  0.082466  0.710204  0.338817  1
  Fe  Fe5  1  0.087078  0.352954  0.366558  1
  Fe  Fe6  1  0.068582  0.069538  0.310450  1
  Fe  Fe7  1  0.369698  0.807425  0.283077  1
  Fe  Fe8  1  0.357976  0.454930  0.311793  1
  Fe  Fe9  1  0.350269  0.101762  0.345598  1
  Fe  Fe10  1  0.869327  0.867998  0.294390  1
  Fe  Fe11  1  0.884000  0.510313  0.320434  1
  Fe  Fe12  1  0.871685  0.150877  0.349688  1
  Fe  Fe13  1  0.124060  0.624556  0.316623  1
  Fe  Fe14  1  0.154146  0.266342  0.346106  1
  Fe  Fe15  1  0.119911  0.979909  0.289670  1
  Fe  Fe16  1  0.880626  0.741660  0.294911  1
  Fe  Fe17  1  0.877958  0.401392  0.321387  1
  Fe  Fe18  1  0.848140  0.037987  0.351728  1
  Fe  Fe19  1  0.124772  0.827801  0.335343  1
  Fe  Fe20  1  0.132054  0.469784  0.363270  1
  Fe  Fe21  1  0.182344  0.184997  0.311908  1
  Fe  Fe22  1  0.597330  0.787035  0.327980  1
  Fe  Fe23  1  0.601547  0.430450  0.355512  1
  Fe  Fe24  1  0.611643  0.141874  0.296578  1
  Fe  Fe25  1  0.405569  0.901575  0.304957  1
  Fe  Fe26  1  0.415545  0.544409  0.332869  1
  Fe  Fe27  1  0.429950  0.191417  0.361907  1
  Fe  Fe28  1  0.607663  0.665429  0.335413  1
  Fe  Fe29  1  0.631462  0.308969  0.361027  1
  Fe  Fe30  1  0.592978  0.023955  0.307612  1
  Fe  Fe31  1  0.635282  0.870602  0.350567  1
  Fe  Fe32  1  0.617010  0.591457  0.292730  1
  Fe  Fe33  1  0.662165  0.229774  0.321489  1
  Fe  Fe34  1  0.392747  0.699755  0.292892  1
  Fe  Fe35  1  0.410082  0.344552  0.319756  1
  Fe  Fe36  1  0.370658  0.985975  0.347762  1
  Fe  Fe37  1  0.917715  0.510162  0.449418  1
  Fe  Fe38  1  0.914456  0.229602  0.393229  1
  Fe  Fe39  1  0.914124  0.869450  0.421819  1
  Fe  Fe40  1  0.081690  0.632927  0.425209  1
  Fe  Fe41  1  0.081829  0.273443  0.452638  1
  Fe  Fe42  1  0.078857  0.991654  0.396974  1
  Fe  Fe43  1  0.358159  0.741322  0.373092  1
  Fe  Fe44  1  0.361699  0.382399  0.400871  1
  Fe  Fe45  1  0.352326  0.022408  0.430996  1
  Fe  Fe46  1  0.880843  0.791688  0.378381  1
  Fe  Fe47  1  0.883606  0.433214  0.406024  1
  Fe  Fe48  1  0.875014  0.072657  0.435619  1
  Fe  Fe49  1  0.143872  0.548384  0.404194  1
  Fe  Fe50  1  0.141171  0.187928  0.432495  1
  Fe  Fe51  1  0.141013  0.906710  0.376597  1
  Fe  Fe52  1  0.858435  0.678844  0.380868  1
  Fe  Fe53  1  0.859729  0.320358  0.407724  1
  Fe  Fe54  1  0.853803  0.959128  0.437876  1
  Fe  Fe55  1  0.119599  0.750511  0.421714  1
  Fe  Fe56  1  0.122849  0.391171  0.449164  1
  Fe  Fe57  1  0.116625  0.110826  0.392521  1
  Fe  Fe58  1  0.584519  0.709251  0.414671  1
  Fe  Fe59  1  0.586513  0.349715  0.441878  1
  Fe  Fe60  1  0.574036  0.067735  0.386014  1
  Fe  Fe61  1  0.418590  0.829219  0.390678  1
  Fe  Fe62  1  0.420478  0.471080  0.418117  1
  Fe  Fe63  1  0.415795  0.111876  0.446854  1
  Fe  Fe64  1  0.622565  0.590242  0.418323  1
  Fe  Fe65  1  0.620787  0.230575  0.446370  1
  Fe  Fe66  1  0.621341  0.949007  0.390181  1
  Fe  Fe67  1  0.639327  0.793345  0.436286  1
  Fe  Fe68  1  0.637107  0.513457  0.378272  1
  Fe  Fe69  1  0.638655  0.153024  0.407107  1
  Fe  Fe70  1  0.380236  0.627807  0.375909  1
  Fe  Fe71  1  0.378091  0.268530  0.403055  1
  Fe  Fe72  1  0.376572  0.908242  0.433008  1
  Fe  Fe73  1  0.915085  0.432221  0.535146  1
  Fe  Fe74  1  0.915793  0.150417  0.478352  1
  Fe  Fe75  1  0.916411  0.789235  0.507459  1
  Fe  Fe76  1  0.084941  0.552388  0.510962  1
  Fe  Fe77  1  0.078782  0.194436  0.538581  1
  Fe  Fe78  1  0.079611  0.912877  0.482657  1
  Fe  Fe79  1  0.354653  0.662760  0.459415  1
  Fe  Fe80  1  0.355201  0.303232  0.486776  1
  Fe  Fe81  1  0.353539  0.942699  0.516964  1
  Fe  Fe82  1  0.876202  0.712633  0.464508  1
  Fe  Fe83  1  0.877746  0.353525  0.492068  1
  Fe  Fe84  1  0.875743  0.993518  0.521522  1
  Fe  Fe85  1  0.140256  0.468249  0.489344  1
  Fe  Fe86  1  0.142121  0.108989  0.518166  1
  Fe  Fe87  1  0.141944  0.827848  0.461990  1
  Fe  Fe88  1  0.855645  0.598882  0.466184  1
  Fe  Fe89  1  0.855694  0.240282  0.493902  1
  Fe  Fe90  1  0.853695  0.878804  0.523394  1
  Fe  Fe91  1  0.120512  0.670597  0.507350  1
  Fe  Fe92  1  0.119878  0.312743  0.534939  1
  Fe  Fe93  1  0.119872  0.031570  0.478531  1
  Fe  Fe94  1  0.582520  0.628635  0.500384  1
  Fe  Fe95  1  0.581810  0.270793  0.528077  1
  Fe  Fe96  1  0.580318  0.989080  0.472033  1
  Fe  Fe97  1  0.416938  0.751322  0.476103  1
  Fe  Fe98  1  0.415878  0.391837  0.503819  1
  Fe  Fe99  1  0.416781  0.032783  0.532332  1
  Fe  Fe100  1  0.621267  0.511040  0.503958  1
  Fe  Fe101  1  0.620387  0.151403  0.532266  1
  Fe  Fe102  1  0.619981  0.870187  0.475965  1
  Fe  Fe103  1  0.641923  0.713138  0.521762  1
  Fe  Fe104  1  0.643010  0.433854  0.463646  1
  Fe  Fe105  1  0.640655  0.074220  0.492701  1
  Fe  Fe106  1  0.378162  0.548756  0.461012  1
  Fe  Fe107  1  0.376199  0.189422  0.489305  1
  Fe  Fe108  1  0.376414  0.828296  0.518655  1
  Fe  Fe109  1  0.920032  0.350655  0.620369  1
  Fe  Fe110  1  0.917149  0.069480  0.563850  1
  Fe  Fe111  1  0.918422  0.712482  0.593130  1
  Fe  Fe112  1  0.078186  0.474304  0.596765  1
  Fe  Fe113  1  0.094494  0.112479  0.624478  1
  Fe  Fe114  1  0.085987  0.832290  0.568627  1
  Fe  Fe115  1  0.358026  0.582801  0.544887  1
  Fe  Fe116  1  0.352805  0.224030  0.572950  1
  Fe  Fe117  1  0.358650  0.862203  0.602402  1
  Fe  Fe118  1  0.878945  0.633179  0.550204  1
  Fe  Fe119  1  0.874058  0.274576  0.577993  1
  Fe  Fe120  1  0.879437  0.913709  0.607550  1
  Fe  Fe121  1  0.138950  0.389876  0.575161  1
  Fe  Fe122  1  0.136985  0.028113  0.603373  1
  Fe  Fe123  1  0.140944  0.747758  0.547362  1
  Fe  Fe124  1  0.856778  0.520132  0.552510  1
  Fe  Fe125  1  0.852827  0.159569  0.579201  1
  Fe  Fe126  1  0.861187  0.801273  0.610059  1
  Fe  Fe127  1  0.123757  0.592844  0.593089  1
  Fe  Fe128  1  0.117952  0.232907  0.619760  1
  Fe  Fe129  1  0.120225  0.951194  0.564405  1
  Fe  Fe130  1  0.583710  0.550576  0.586364  1
  Fe  Fe131  1  0.579059  0.188465  0.613776  1
  Fe  Fe132  1  0.580174  0.908323  0.557698  1
  Fe  Fe133  1  0.416842  0.671365  0.561961  1
  Fe  Fe134  1  0.413728  0.313334  0.589044  1
  Fe  Fe135  1  0.413153  0.952398  0.618576  1
  Fe  Fe136  1  0.617434  0.432049  0.589929  1
  Fe  Fe137  1  0.622188  0.071883  0.617632  1
  Fe  Fe138  1  0.622372  0.790842  0.561694  1
  Fe  Fe139  1  0.641568  0.634954  0.607199  1
  Fe  Fe140  1  0.638819  0.355314  0.549394  1
  Fe  Fe141  1  0.643007  0.993703  0.578205  1
  Fe  Fe142  1  0.377688  0.470092  0.547073  1
  Fe  Fe143  1  0.376004  0.109141  0.574596  1
  Fe  Fe144  1  0.381504  0.750248  0.605244  1
  Fe  Fe145  1  0.915559  0.283040  0.706103  1
  Fe  Fe146  1  0.921678  0.997127  0.649466  1
  Fe  Fe147  1  0.917199  0.634743  0.678493  1
  Fe  Fe148  1  0.089035  0.395441  0.683536  1
  Fe  Fe149  1  0.110310  0.050852  0.715080  1
  Fe  Fe150  1  0.092233  0.754073  0.655122  1
  Fe  Fe151  1  0.352244  0.504386  0.631166  1
  Fe  Fe152  1  0.370612  0.145837  0.657423  1
  Fe  Fe153  1  0.369184  0.782129  0.689324  1
  Fe  Fe154  1  0.874668  0.555037  0.635691  1
  Fe  Fe155  1  0.900939  0.197264  0.661041  1
  Fe  Fe156  1  0.909228  0.838981  0.690856  1
  Fe  Fe157  1  0.139317  0.310802  0.660214  1
  Fe  Fe158  1  0.146515  0.958003  0.690216  1
  Fe  Fe159  1  0.141154  0.670136  0.633355  1
  Fe  Fe160  1  0.847368  0.438954  0.637644  1
  Fe  Fe161  1  0.871477  0.085217  0.667300  1
  Fe  Fe162  1  0.853755  0.728103  0.697805  1
  Fe  Fe163  1  0.100614  0.516054  0.675493  1
  Fe  Fe164  1  0.090113  0.164881  0.700997  1
  Fe  Fe165  1  0.130571  0.876235  0.649366  1
  Fe  Fe166  1  0.572784  0.468830  0.672321  1
  Fe  Fe167  1  0.593708  0.120678  0.700899  1
  Fe  Fe168  1  0.584973  0.833179  0.644058  1
  Fe  Fe169  1  0.415825  0.593701  0.647769  1
  Fe  Fe170  1  0.421660  0.232792  0.676106  1
  Fe  Fe171  1  0.430467  0.877091  0.703780  1
  Fe  Fe172  1  0.630134  0.353086  0.674293  1
  Fe  Fe173  1  0.657845  0.997037  0.701775  1
  Fe  Fe174  1  0.630002  0.713330  0.647938  1
  Fe  Fe175  1  0.633480  0.554964  0.692936  1
  Fe  Fe176  1  0.643491  0.273923  0.634782  1
  Fe  Fe177  1  0.640261  0.918768  0.664484  1
  Fe  Fe178  1  0.372028  0.389916  0.632457  1
  Fe  Fe179  1  0.383297  0.033832  0.662261  1
  Fe  Fe180  1  0.374620  0.671275  0.689845  1
  C  C181  1  0.271427  0.905742  0.340676  1
  C  C182  1  0.272891  0.548282  0.368226  1
  C  C183  1  0.302809  0.265606  0.310732  1
  C  C184  1  0.765926  0.589253  0.328063  1
  C  C185  1  0.793524  0.231804  0.357380  1
  C  C186  1  0.752534  0.947700  0.300513  1
  C  C187  1  0.722555  0.733724  0.354961  1
  C  C188  1  0.733663  0.455072  0.295308  1
  C  C189  1  0.707616  0.093512  0.326283  1
  C  C190  1  0.232398  0.763557  0.312877  1
  C  C191  1  0.238033  0.405868  0.340536  1
  C  C192  1  0.209790  0.044998  0.370468  1
  C  C193  1  0.275093  0.828022  0.426139  1
  C  C194  1  0.278594  0.468653  0.453654  1
  C  C195  1  0.276183  0.188086  0.396697  1
  C  C196  1  0.780316  0.512928  0.413798  1
  C  C197  1  0.778002  0.152984  0.442775  1
  C  C198  1  0.777178  0.871394  0.386135  1
  C  C199  1  0.717482  0.655040  0.440930  1
  C  C200  1  0.724139  0.376198  0.382207  1
  C  C201  1  0.714342  0.014615  0.412376  1
  C  C202  1  0.221409  0.686423  0.398953  1
  C  C203  1  0.222150  0.326948  0.426377  1
  C  C204  1  0.217048  0.966194  0.456356  1
  C  C205  1  0.278074  0.747981  0.511633  1
  C  C206  1  0.274826  0.390308  0.539391  1
  C  C207  1  0.277426  0.109076  0.482375  1
  C  C208  1  0.776231  0.433491  0.499495  1
  C  C209  1  0.778940  0.073981  0.528397  1
  C  C210  1  0.778118  0.792770  0.471963  1
  C  C211  1  0.721918  0.575287  0.526677  1
  C  C212  1  0.718794  0.296087  0.468431  1
  C  C213  1  0.715621  0.935364  0.498313  1
  C  C214  1  0.218968  0.606244  0.484616  1
  C  C215  1  0.218201  0.247932  0.512458  1
  C  C216  1  0.215864  0.886069  0.542033  1
  C  C217  1  0.277610  0.670490  0.597607  1
  C  C218  1  0.281964  0.309545  0.624677  1
  C  C219  1  0.280096  0.028593  0.567839  1
  C  C220  1  0.775110  0.354813  0.585149  1
  C  C221  1  0.773892  0.993840  0.614126  1
  C  C222  1  0.776731  0.713148  0.557564  1
  C  C223  1  0.715074  0.496383  0.612709  1
  C  C224  1  0.715773  0.216904  0.554432  1
  C  C225  1  0.722414  0.855698  0.584084  1
  C  C226  1  0.220408  0.527811  0.570675  1
  C  C227  1  0.214810  0.167075  0.597850  1
  C  C228  1  0.223426  0.808169  0.628705  1
  C  C229  1  0.271032  0.591019  0.683219  1
  C  C230  1  0.264906  0.238017  0.711103  1
  C  C231  1  0.277842  0.954268  0.654342  1
  C  C232  1  0.778903  0.274854  0.670565  1
  C  C233  1  0.794425  0.917598  0.699643  1
  C  C234  1  0.775941  0.635193  0.643004  1
  C  C235  1  0.717807  0.415452  0.698475  1
  C  C236  1  0.732373  0.136161  0.639952  1
  C  C237  1  0.727945  0.779026  0.669931  1
  C  C238  1  0.210977  0.447467  0.655933  1
  C  C239  1  0.237308  0.094625  0.684896  1
  C  C240  1  0.226918  0.727031  0.714882  1
