# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68160339
_cell_length_b   23.03292206
_cell_length_c   47.18309388
_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   5087.80047847
_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  0.193875  0.683034  0.262388  1
  Fe  Fe2  1  0.180018  0.969556  0.322667  1
  Fe  Fe3  1  0.183403  0.335717  0.291239  1
  Fe  Fe4  1  0.689362  0.534204  0.320672  1
  Fe  Fe5  1  0.673397  0.894331  0.289366  1
  Fe  Fe6  1  0.681846  0.173506  0.350275  1
  Fe  Fe7  1  0.404479  0.506089  0.283416  1
  Fe  Fe8  1  0.398482  0.784689  0.344040  1
  Fe  Fe9  1  0.403580  0.149971  0.313668  1
  Fe  Fe10  1  0.449226  0.421232  0.317271  1
  Fe  Fe11  1  0.444671  0.782713  0.286490  1
  Fe  Fe12  1  0.450690  0.060072  0.346947  1
  Fe  Fe13  1  0.705398  0.628468  0.333375  1
  Fe  Fe14  1  0.698527  -0.011196  0.302820  1
  Fe  Fe15  1  0.693996  0.359362  0.273193  1
  Fe  Fe16  1  0.208022  0.514443  0.339563  1
  Fe  Fe17  1  0.203522  0.875308  0.309066  1
  Fe  Fe18  1  0.217427  0.237882  0.279954  1
  Fe  Fe19  1  0.958463  0.444390  0.296733  1
  Fe  Fe20  1  0.979196  0.804792  0.267187  1
  Fe  Fe21  1  0.952450  0.082719  0.325336  1
  Fe  Fe22  1  0.895896  0.528395  0.264613  1
  Fe  Fe23  1  0.922635  0.801309  0.323862  1
  Fe  Fe24  1  0.929535  0.160706  0.293671  1
  Fe  Fe25  1  0.426946  0.341390  0.349117  1
  Fe  Fe26  1  0.425421  0.701952  0.318185  1
  Fe  Fe27  1  0.414583  0.065669  0.289603  1
  Fe  Fe28  1  0.651692  0.622538  0.279450  1
  Fe  Fe29  1  0.656370  0.899703  0.340084  1
  Fe  Fe30  1  0.676132  0.262608  0.306972  1
  Fe  Fe31  1  0.903309  0.357783  0.328473  1
  Fe  Fe32  1  0.908510  0.718460  0.298410  1
  Fe  Fe33  1  0.879294  0.074840  0.267535  1
  Fe  Fe34  1  0.166896  0.604908  0.302018  1
  Fe  Fe35  1  0.179037  0.965323  0.272395  1
  Fe  Fe36  1  0.164177  0.242484  0.332322  1
  Fe  Fe37  1  0.181141  0.608151  0.352893  1
  Fe  Fe38  1  0.180715  0.885844  0.413246  1
  Fe  Fe39  1  0.183993  0.247784  0.382762  1
  Fe  Fe40  1  0.682218  0.450966  0.411186  1
  Fe  Fe41  1  0.679817  0.812174  0.380818  1
  Fe  Fe42  1  0.681807  0.090076  0.441316  1
  Fe  Fe43  1  0.401226  0.423989  0.374413  1
  Fe  Fe44  1  0.400481  0.701980  0.434970  1
  Fe  Fe45  1  0.401438  0.063662  0.404510  1
  Fe  Fe46  1  0.451422  0.337690  0.407714  1
  Fe  Fe47  1  0.449797  0.698997  0.377576  1
  Fe  Fe48  1  0.450850  0.976831  0.438147  1
  Fe  Fe49  1  0.706403  0.545078  0.424364  1
  Fe  Fe50  1  0.705038  0.906200  0.394036  1
  Fe  Fe51  1  0.707700  0.267277  0.363588  1
  Fe  Fe52  1  0.207599  0.430451  0.430222  1
  Fe  Fe53  1  0.205399  0.791777  0.399927  1
  Fe  Fe54  1  0.207038  0.153387  0.369899  1
  Fe  Fe55  1  0.952965  0.360139  0.385691  1
  Fe  Fe56  1  0.949621  0.721402  0.355882  1
  Fe  Fe57  1  0.950407  -0.000666  0.416583  1
  Fe  Fe58  1  0.927207  0.440281  0.354093  1
  Fe  Fe59  1  0.924852  0.717813  0.414795  1
  Fe  Fe60  1  0.926020  0.079054  0.384478  1
  Fe  Fe61  1  0.427061  0.257914  0.439750  1
  Fe  Fe62  1  0.425838  0.619086  0.409577  1
  Fe  Fe63  1  0.424281  0.980381  0.379272  1
  Fe  Fe64  1  0.655870  0.538767  0.370862  1
  Fe  Fe65  1  0.655748  0.816523  0.431198  1
  Fe  Fe66  1  0.657686  0.177430  0.400654  1
  Fe  Fe67  1  0.903932  0.273968  0.419499  1
  Fe  Fe68  1  0.900504  0.634796  0.389542  1
  Fe  Fe69  1  0.899554  -0.003882  0.359232  1
  Fe  Fe70  1  0.155933  0.520372  0.393316  1
  Fe  Fe71  1  0.154742  0.881694  0.362941  1
  Fe  Fe72  1  0.158371  0.159506  0.423413  1
  Fe  Fe73  1  0.181544  0.524557  0.443563  1
  Fe  Fe74  1  0.181199  0.802684  0.504119  1
  Fe  Fe75  1  0.182542  0.163996  0.473820  1
  Fe  Fe76  1  0.682542  0.367522  0.502055  1
  Fe  Fe77  1  0.681199  0.728833  0.471755  1
  Fe  Fe78  1  0.681544  0.006961  0.532312  1
  Fe  Fe79  1  0.401861  0.340833  0.465279  1
  Fe  Fe80  1  0.399880  0.618705  0.525830  1
  Fe  Fe81  1  0.400890  0.980123  0.495513  1
  Fe  Fe82  1  0.451845  0.254581  0.498812  1
  Fe  Fe83  1  0.450789  0.615440  0.468485  1
  Fe  Fe84  1  0.450610  0.893463  0.528988  1
  Fe  Fe85  1  0.706139  0.461553  0.515216  1
  Fe  Fe86  1  0.705872  0.822982  0.484948  1
  Fe  Fe87  1  0.707595  0.184089  0.454639  1
  Fe  Fe88  1  0.207595  0.347429  0.521235  1
  Fe  Fe89  1  0.205872  0.708535  0.490927  1
  Fe  Fe90  1  0.206139  0.069964  0.460658  1
  Fe  Fe91  1  0.951845  0.276936  0.477062  1
  Fe  Fe92  1  0.950610  0.638055  0.446886  1
  Fe  Fe93  1  0.950790  0.916077  0.507390  1
  Fe  Fe94  1  0.926826  0.356665  0.445096  1
  Fe  Fe95  1  0.925106  0.634392  0.505663  1
  Fe  Fe96  1  0.925509  -0.004194  0.475381  1
  Fe  Fe97  1  0.426826  0.174852  0.530779  1
  Fe  Fe98  1  0.425509  0.535711  0.500494  1
  Fe  Fe99  1  0.425106  0.897126  0.470211  1
  Fe  Fe100  1  0.656237  0.455162  0.461394  1
  Fe  Fe101  1  0.655517  0.733133  0.522081  1
  Fe  Fe102  1  0.657425  0.094343  0.491789  1
  Fe  Fe103  1  0.901861  0.190685  0.510596  1
  Fe  Fe104  1  0.900890  0.551394  0.480361  1
  Fe  Fe105  1  0.899880  0.912813  0.450044  1
  Fe  Fe106  1  0.157425  0.437175  0.484085  1
  Fe  Fe107  1  0.155517  0.798384  0.453794  1
  Fe  Fe108  1  0.156237  0.076356  0.514480  1
  Fe  Fe109  1  0.181808  0.441441  0.534559  1
  Fe  Fe110  1  0.179817  0.719344  0.595057  1
  Fe  Fe111  1  0.182218  0.080552  0.564688  1
  Fe  Fe112  1  0.683994  0.283734  0.593113  1
  Fe  Fe113  1  0.680715  0.645674  0.562628  1
  Fe  Fe114  1  0.681141  0.923366  0.622981  1
  Fe  Fe115  1  0.403933  0.257550  0.556376  1
  Fe  Fe116  1  0.399553  0.535400  0.616642  1
  Fe  Fe117  1  0.400504  0.896722  0.586332  1
  Fe  Fe118  1  0.452965  0.171379  0.590183  1
  Fe  Fe119  1  0.450407  0.532184  0.559291  1
  Fe  Fe120  1  0.449621  0.810115  0.619992  1
  Fe  Fe121  1  0.707038  0.378131  0.605976  1
  Fe  Fe122  1  0.705398  0.739741  0.575948  1
  Fe  Fe123  1  0.707599  0.101067  0.545652  1
  Fe  Fe124  1  0.207701  0.264241  0.612286  1
  Fe  Fe125  1  0.205038  0.625318  0.581838  1
  Fe  Fe126  1  0.206403  -0.013561  0.551511  1
  Fe  Fe127  1  0.951423  0.193828  0.568160  1
  Fe  Fe128  1  0.950851  0.554687  0.537728  1
  Fe  Fe129  1  0.949797  0.832520  0.598298  1
  Fe  Fe130  1  0.927062  0.273604  0.536124  1
  Fe  Fe131  1  0.924281  0.551136  0.596602  1
  Fe  Fe132  1  0.925838  0.912431  0.566297  1
  Fe  Fe133  1  0.427207  0.091236  0.621781  1
  Fe  Fe134  1  0.426022  0.452464  0.591396  1
  Fe  Fe135  1  0.424852  0.813705  0.561079  1
  Fe  Fe136  1  0.658371  0.372012  0.552461  1
  Fe  Fe137  1  0.654741  0.649824  0.612933  1
  Fe  Fe138  1  0.655933  0.011146  0.582558  1
  Fe  Fe139  1  0.901227  0.107529  0.601461  1
  Fe  Fe140  1  0.901438  0.467856  0.571364  1
  Fe  Fe141  1  0.900481  0.829538  0.540904  1
  Fe  Fe142  1  0.157686  0.354088  0.575220  1
  Fe  Fe143  1  0.155748  0.714994  0.544677  1
  Fe  Fe144  1  0.155870  -0.007250  0.605013  1
  Fe  Fe145  1  0.181847  0.358012  0.625600  1
  Fe  Fe146  1  0.173396  0.637187  0.686508  1
  Fe  Fe147  1  0.189362  -0.002686  0.655202  1
  Fe  Fe148  1  0.683404  0.195801  0.684635  1
  Fe  Fe149  1  0.680016  0.561962  0.653207  1
  Fe  Fe150  1  0.693875  0.848483  0.713486  1
  Fe  Fe151  1  0.403310  0.173735  0.647402  1
  Fe  Fe152  1  0.379290  0.456677  0.708339  1
  Fe  Fe153  1  0.408510  0.813058  0.677465  1
  Fe  Fe154  1  0.458463  0.087127  0.679141  1
  Fe  Fe155  1  0.452449  0.448799  0.650538  1
  Fe  Fe156  1  0.479196  0.726726  0.708688  1
  Fe  Fe157  1  0.717429  0.293636  0.695921  1
  Fe  Fe158  1  0.703521  0.656210  0.666808  1
  Fe  Fe159  1  0.708022  0.017075  0.636312  1
  Fe  Fe160  1  0.193997  0.172155  0.702682  1
  Fe  Fe161  1  0.198524  0.542714  0.673054  1
  Fe  Fe162  1  0.205398  0.903050  0.642500  1
  Fe  Fe163  1  0.949226  0.110285  0.658603  1
  Fe  Fe164  1  0.950689  0.471446  0.628928  1
  Fe  Fe165  1  0.944671  0.748805  0.689385  1
  Fe  Fe166  1  0.926946  0.190128  0.626757  1
  Fe  Fe167  1  0.914579  0.465848  0.686272  1
  Fe  Fe168  1  0.925421  0.829566  0.657689  1
  Fe  Fe169  1  0.395896  0.003123  0.711262  1
  Fe  Fe170  1  0.429537  0.370811  0.682203  1
  Fe  Fe171  1  0.422635  0.730209  0.652012  1
  Fe  Fe172  1  0.664178  0.289034  0.643553  1
  Fe  Fe173  1  0.679036  0.566195  0.703480  1
  Fe  Fe174  1  0.666896  0.926610  0.673856  1
  Fe  Fe175  1  0.904479  0.025429  0.692458  1
  Fe  Fe176  1  0.903581  0.381546  0.662206  1
  Fe  Fe177  1  0.898481  0.746829  0.631834  1
  Fe  Fe178  1  0.176134  0.268909  0.668902  1
  Fe  Fe179  1  0.156369  0.631814  0.635790  1
  Fe  Fe180  1  0.151692  0.908979  0.696424  1
  C  C181  1  0.056883  0.394947  0.265423  1
  C  C182  1  0.062067  0.667548  0.326850  1
  C  C183  1  0.055069  0.027935  0.296345  1
  C  C184  1  0.552653  0.703514  0.279461  1
  C  C185  1  0.544674  0.979978  0.340331  1
  C  C186  1  0.545718  0.341451  0.310138  1
  C  C187  1  0.562732  0.474829  0.346377  1
  C  C188  1  0.557990  0.835584  0.315913  1
  C  C189  1  0.571538  0.196626  0.284298  1
  C  C190  1  1.052100  0.524824  0.302227  1
  C  C191  1  1.042461  0.886642  0.272000  1
  C  C192  1  1.046011  0.162581  0.332706  1
  C  C193  1  0.062782  0.306513  0.356442  1
  C  C194  1  0.062348  0.584379  0.417747  1
  C  C195  1  0.060756  0.945588  0.387424  1
  C  C196  1  0.545302  0.619110  0.370607  1
  C  C197  1  0.544334  0.896821  0.431235  1
  C  C198  1  0.547876  0.257816  0.400823  1
  C  C199  1  0.563157  0.391096  0.436977  1
  C  C200  1  0.561163  0.752569  0.406775  1
  C  C201  1  0.562672  0.113696  0.376106  1
  C  C202  1  1.045165  0.440032  0.393108  1
  C  C203  1  1.043432  0.801392  0.362793  1
  C  C204  1  1.046038  0.079261  0.423429  1
  C  C205  1  0.063004  0.223446  0.447816  1
  C  C206  1  0.061857  0.500932  0.508594  1
  C  C207  1  0.061492  0.862341  0.478237  1
  C  C208  1  0.545337  0.535494  0.461536  1
  C  C209  1  0.544858  0.813473  0.522127  1
  C  C210  1  0.546241  0.174649  0.491809  1
  C  C211  1  0.563004  0.308071  0.528058  1
  C  C212  1  0.561492  0.669176  0.497637  1
  C  C213  1  0.561857  0.030586  0.467280  1
  C  C214  1  1.046240  0.356868  0.484066  1
  C  C215  1  1.044858  0.718044  0.453748  1
  C  C216  1  1.045337  -0.003976  0.514339  1
  C  C217  1  0.063158  0.140422  0.538897  1
  C  C218  1  0.062671  0.417821  0.599769  1
  C  C219  1  0.061163  0.778949  0.569100  1
  C  C220  1  0.546038  0.452256  0.552445  1
  C  C221  1  0.543432  0.730126  0.613081  1
  C  C222  1  0.545165  0.091485  0.582767  1
  C  C223  1  0.562783  0.225005  0.619432  1
  C  C224  1  0.560756  0.585930  0.588450  1
  C  C225  1  0.562348  0.947139  0.558127  1
  C  C226  1  1.047876  0.273702  0.575052  1
  C  C227  1  1.044334  0.634696  0.544639  1
  C  C228  1  1.045302  0.912408  0.605267  1
  C  C229  1  0.062733  0.056688  0.629497  1
  C  C230  1  0.071540  0.334892  0.691576  1
  C  C231  1  0.057989  0.695933  0.659961  1
  C  C232  1  0.546011  0.368937  0.643169  1
  C  C233  1  0.542461  0.644875  0.703874  1
  C  C234  1  0.552100  0.006693  0.673647  1
  C  C235  1  0.556883  0.136571  0.710452  1
  C  C236  1  0.555066  0.503583  0.679529  1
  C  C237  1  0.562067  0.863970  0.649024  1
  C  C238  1  1.045718  0.190067  0.665736  1
  C  C239  1  1.044673  0.551539  0.635544  1
  C  C240  1  1.052653  0.828004  0.696414  1
