# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79284478
_cell_length_b   14.71223032
_cell_length_c   53.22837084
_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   5319.53143591
_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  0.087504  0.561253  0.366445  1
  Fe  Fe2  1  0.089817  0.863296  0.338404  1
  Fe  Fe3  1  0.088219  0.162018  0.309185  1
  Fe  Fe4  1  0.414025  0.759670  0.300926  1
  Fe  Fe5  1  0.404811  0.155626  0.358724  1
  Fe  Fe6  1  0.407409  0.457645  0.329656  1
  Fe  Fe7  1  0.585374  0.703064  0.333771  1
  Fe  Fe8  1  0.580901  0.008010  0.304544  1
  Fe  Fe9  1  0.580361  0.400480  0.362032  1
  Fe  Fe10  1  0.750349  0.507599  0.336726  1
  Fe  Fe11  1  0.755638  0.817244  0.309741  1
  Fe  Fe12  1  0.750920  0.210291  0.365686  1
  Fe  Fe13  1  0.077720  0.738100  0.300743  1
  Fe  Fe14  1  0.086204  0.137126  0.358119  1
  Fe  Fe15  1  0.084582  0.437443  0.329076  1
  Fe  Fe16  1  0.410621  0.577503  0.363320  1
  Fe  Fe17  1  0.413655  0.878837  0.335056  1
  Fe  Fe18  1  0.427017  0.178749  0.305575  1
  Fe  Fe19  1  0.747249  0.838110  0.352900  1
  Fe  Fe20  1  0.746381  0.139246  0.324993  1
  Fe  Fe21  1  0.741632  0.436360  0.297110  1
  Fe  Fe22  1  0.561449  0.596707  0.294656  1
  Fe  Fe23  1  0.585917  0.994612  0.352233  1
  Fe  Fe24  1  0.580468  0.301035  0.323886  1
  Fe  Fe25  1  0.910527  0.684791  0.333868  1
  Fe  Fe26  1  0.921137  0.988118  0.303368  1
  Fe  Fe27  1  0.906360  0.382676  0.361086  1
  Fe  Fe28  1  0.253189  0.606918  0.320071  1
  Fe  Fe29  1  0.253032  0.996612  0.374290  1
  Fe  Fe30  1  0.252780  0.296770  0.345327  1
  Fe  Fe31  1  0.916104  0.579344  0.298200  1
  Fe  Fe32  1  0.915515  0.978974  0.355255  1
  Fe  Fe33  1  0.912197  0.281298  0.327049  1
  Fe  Fe34  1  0.244581  0.726408  0.352816  1
  Fe  Fe35  1  0.244281  0.024156  0.327739  1
  Fe  Fe36  1  0.241222  0.318527  0.299291  1
  Fe  Fe37  1  0.088679  0.656499  0.451550  1
  Fe  Fe38  1  0.088337  0.958248  0.423351  1
  Fe  Fe39  1  0.088626  0.259455  0.394883  1
  Fe  Fe40  1  0.405352  0.854217  0.386924  1
  Fe  Fe41  1  0.404987  0.251098  0.443666  1
  Fe  Fe42  1  0.405015  0.552628  0.415221  1
  Fe  Fe43  1  0.581166  0.797785  0.418721  1
  Fe  Fe44  1  0.580851  0.099357  0.390387  1
  Fe  Fe45  1  0.581039  0.496150  0.446918  1
  Fe  Fe46  1  0.751530  0.606408  0.422255  1
  Fe  Fe47  1  0.751072  0.908203  0.394189  1
  Fe  Fe48  1  0.751156  0.305486  0.450719  1
  Fe  Fe49  1  0.088200  0.836473  0.386795  1
  Fe  Fe50  1  0.086723  0.232916  0.443188  1
  Fe  Fe51  1  0.086092  0.534186  0.414588  1
  Fe  Fe52  1  0.411071  0.672570  0.448456  1
  Fe  Fe53  1  0.410432  0.974303  0.420248  1
  Fe  Fe54  1  0.410716  0.275767  0.391850  1
  Fe  Fe55  1  0.746043  0.933669  0.437950  1
  Fe  Fe56  1  0.746026  0.235302  0.409449  1
  Fe  Fe57  1  0.745704  0.536559  0.381081  1
  Fe  Fe58  1  0.587106  0.692607  0.380433  1
  Fe  Fe59  1  0.585864  0.089640  0.437191  1
  Fe  Fe60  1  0.585194  0.391523  0.408742  1
  Fe  Fe61  1  0.906601  0.780388  0.418189  1
  Fe  Fe62  1  0.905971  0.082050  0.389710  1
  Fe  Fe63  1  0.906236  0.478833  0.446181  1
  Fe  Fe64  1  0.253627  0.694298  0.402360  1
  Fe  Fe65  1  0.253267  0.091561  0.459077  1
  Fe  Fe66  1  0.253151  0.392931  0.430548  1
  Fe  Fe67  1  0.916290  0.676983  0.383419  1
  Fe  Fe68  1  0.915826  0.074241  0.440208  1
  Fe  Fe69  1  0.915778  0.375710  0.411707  1
  Fe  Fe70  1  0.243531  0.821365  0.438189  1
  Fe  Fe71  1  0.243585  0.123116  0.409895  1
  Fe  Fe72  1  0.243337  0.424715  0.380955  1
  Fe  Fe73  1  0.088960  0.751812  0.536547  1
  Fe  Fe74  1  0.088739  0.053686  0.508311  1
  Fe  Fe75  1  0.088294  0.354704  0.479840  1
  Fe  Fe76  1  0.405365  0.949652  0.471995  1
  Fe  Fe77  1  0.405039  0.346259  0.528738  1
  Fe  Fe78  1  0.405343  0.647963  0.500210  1
  Fe  Fe79  1  0.581354  0.893246  0.503725  1
  Fe  Fe80  1  0.581058  0.194864  0.475379  1
  Fe  Fe81  1  0.581353  0.591321  0.531873  1
  Fe  Fe82  1  0.751494  0.702006  0.507289  1
  Fe  Fe83  1  0.751259  0.003863  0.479115  1
  Fe  Fe84  1  0.751055  0.400568  0.535806  1
  Fe  Fe85  1  0.087094  0.931530  0.471600  1
  Fe  Fe86  1  0.086764  0.328181  0.528270  1
  Fe  Fe87  1  0.086886  0.629687  0.499696  1
  Fe  Fe88  1  0.411091  0.768026  0.533508  1
  Fe  Fe89  1  0.410878  0.069784  0.505258  1
  Fe  Fe90  1  0.410704  0.370922  0.476805  1
  Fe  Fe91  1  0.746334  0.029186  0.522921  1
  Fe  Fe92  1  0.745960  0.330513  0.494460  1
  Fe  Fe93  1  0.746195  0.632038  0.466115  1
  Fe  Fe94  1  0.586163  0.787840  0.465442  1
  Fe  Fe95  1  0.585843  0.185194  0.522274  1
  Fe  Fe96  1  0.585954  0.486374  0.493792  1
  Fe  Fe97  1  0.906750  0.875856  0.503131  1
  Fe  Fe98  1  0.906381  0.177529  0.474714  1
  Fe  Fe99  1  0.906323  0.574104  0.531208  1
  Fe  Fe100  1  0.253521  0.789879  0.487362  1
  Fe  Fe101  1  0.253456  0.186758  0.544141  1
  Fe  Fe102  1  0.253134  0.488034  0.515617  1
  Fe  Fe103  1  0.915757  0.772259  0.468471  1
  Fe  Fe104  1  0.915868  0.169581  0.525236  1
  Fe  Fe105  1  0.915587  0.470835  0.496712  1
  Fe  Fe106  1  0.243869  0.916910  0.523177  1
  Fe  Fe107  1  0.243525  0.218377  0.494890  1
  Fe  Fe108  1  0.243766  0.519799  0.466379  1
  Fe  Fe109  1  0.087671  0.846861  0.621447  1
  Fe  Fe110  1  0.087653  0.148877  0.593372  1
  Fe  Fe111  1  0.087490  0.449591  0.564819  1
  Fe  Fe112  1  0.405672  0.044974  0.557048  1
  Fe  Fe113  1  0.405545  0.441400  0.614143  1
  Fe  Fe114  1  0.405895  0.743418  0.585064  1
  Fe  Fe115  1  0.581332  0.988905  0.588946  1
  Fe  Fe116  1  0.580412  0.290291  0.560581  1
  Fe  Fe117  1  0.582377  0.686371  0.616684  1
  Fe  Fe118  1  0.752043  0.797347  0.592188  1
  Fe  Fe119  1  0.751363  0.099133  0.564228  1
  Fe  Fe120  1  0.750712  0.495651  0.620961  1
  Fe  Fe121  1  0.087147  0.026884  0.556641  1
  Fe  Fe122  1  0.086588  0.423109  0.613388  1
  Fe  Fe123  1  0.087345  0.724991  0.584665  1
  Fe  Fe124  1  0.409611  0.864977  0.618406  1
  Fe  Fe125  1  0.410152  0.165760  0.590290  1
  Fe  Fe126  1  0.410094  0.466207  0.561812  1
  Fe  Fe127  1  0.746386  0.124424  0.608062  1
  Fe  Fe128  1  0.745440  0.425399  0.579501  1
  Fe  Fe129  1  0.746347  0.727307  0.551110  1
  Fe  Fe130  1  0.586433  0.883228  0.550431  1
  Fe  Fe131  1  0.585646  0.281111  0.607437  1
  Fe  Fe132  1  0.585759  0.581621  0.578800  1
  Fe  Fe133  1  0.907461  0.971288  0.588223  1
  Fe  Fe134  1  0.906254  0.272815  0.559776  1
  Fe  Fe135  1  0.907021  0.669301  0.616158  1
  Fe  Fe136  1  0.254230  0.885334  0.572327  1
  Fe  Fe137  1  0.253516  0.281508  0.629401  1
  Fe  Fe138  1  0.253167  0.582703  0.600556  1
  Fe  Fe139  1  0.915860  0.867583  0.553376  1
  Fe  Fe140  1  0.916079  0.264810  0.610397  1
  Fe  Fe141  1  0.914563  0.565798  0.581543  1
  Fe  Fe142  1  0.243769  0.012464  0.608156  1
  Fe  Fe143  1  0.243139  0.313513  0.579945  1
  Fe  Fe144  1  0.243889  0.614979  0.551372  1
  Fe  Fe145  1  0.052927  0.942474  0.707874  1
  Fe  Fe146  1  0.082202  0.245687  0.678708  1
  Fe  Fe147  1  0.086877  0.545337  0.649403  1
  Fe  Fe148  1  0.408147  0.139783  0.642679  1
  Fe  Fe149  1  0.426599  0.534487  0.702037  1
  Fe  Fe150  1  0.413454  0.837353  0.670509  1
  Fe  Fe151  1  0.576575  0.084202  0.675936  1
  Fe  Fe152  1  0.576523  0.386722  0.646732  1
  Fe  Fe153  1  0.558993  0.784156  0.706066  1
  Fe  Fe154  1  0.753110  0.891931  0.677567  1
  Fe  Fe155  1  0.751102  0.194064  0.649582  1
  Fe  Fe156  1  0.759194  0.596347  0.705265  1
  Fe  Fe157  1  0.087722  0.121799  0.642007  1
  Fe  Fe158  1  0.085295  0.515120  0.699425  1
  Fe  Fe159  1  0.092414  0.819272  0.669313  1
  Fe  Fe160  1  0.406235  0.961049  0.703329  1
  Fe  Fe161  1  0.408163  0.261698  0.675302  1
  Fe  Fe162  1  0.409912  0.564473  0.646800  1
  Fe  Fe163  1  0.742279  0.218981  0.693021  1
  Fe  Fe164  1  0.745907  0.522102  0.664816  1
  Fe  Fe165  1  0.748058  0.823092  0.636022  1
  Fe  Fe166  1  0.585959  0.979764  0.635626  1
  Fe  Fe167  1  0.584117  0.378892  0.692261  1
  Fe  Fe168  1  0.588072  0.681492  0.664392  1
  Fe  Fe169  1  0.910929  0.065537  0.673763  1
  Fe  Fe170  1  0.905204  0.368116  0.644993  1
  Fe  Fe171  1  0.914084  0.763067  0.701774  1
  Fe  Fe172  1  0.255621  0.980170  0.657531  1
  Fe  Fe173  1  0.258309  0.356361  0.710101  1
  Fe  Fe174  1  0.262464  0.663276  0.682474  1
  Fe  Fe175  1  0.916494  0.962720  0.638555  1
  Fe  Fe176  1  0.918293  0.363530  0.696008  1
  Fe  Fe177  1  0.919233  0.662425  0.667218  1
  Fe  Fe178  1  0.241118  0.109918  0.692616  1
  Fe  Fe179  1  0.244580  0.410658  0.664957  1
  Fe  Fe180  1  0.244534  0.711385  0.635815  1
  C  C181  1  0.982108  0.769145  0.359289  1
  C  C182  1  0.979949  0.069458  0.330582  1
  C  C183  1  0.980227  0.368169  0.301543  1
  C  C184  1  0.004840  0.562130  0.332144  1
  C  C185  1  0.014720  0.864916  0.303784  1
  C  C186  1  0.007891  0.261589  0.360576  1
  C  C187  1  0.517977  0.577818  0.329937  1
  C  C188  1  0.517758  0.881199  0.301515  1
  C  C189  1  0.513128  0.275595  0.358217  1
  C  C190  1  0.491074  0.786852  0.358678  1
  C  C191  1  0.489298  0.088592  0.330431  1
  C  C192  1  0.479588  0.388724  0.300432  1
  C  C193  1  0.980062  0.863853  0.444114  1
  C  C194  1  0.979685  0.165296  0.415672  1
  C  C195  1  0.979426  0.466292  0.387027  1
  C  C196  1  0.007365  0.659013  0.417237  1
  C  C197  1  0.006766  0.960796  0.389060  1
  C  C198  1  0.007218  0.357606  0.445507  1
  C  C199  1  0.514917  0.672756  0.414892  1
  C  C200  1  0.514410  0.974315  0.386693  1
  C  C201  1  0.514028  0.371243  0.443217  1
  C  C202  1  0.490149  0.882126  0.443698  1
  C  C203  1  0.490339  0.183798  0.415370  1
  C  C204  1  0.489447  0.485426  0.386849  1
  C  C205  1  0.980314  0.959329  0.529074  1
  C  C206  1  0.979814  0.260693  0.500721  1
  C  C207  1  0.979887  0.561900  0.472199  1
  C  C208  1  0.007478  0.754442  0.502266  1
  C  C209  1  0.007275  0.056170  0.474008  1
  C  C210  1  0.006913  0.452806  0.530517  1
  C  C211  1  0.514658  0.768193  0.499932  1
  C  C212  1  0.514330  0.069863  0.471676  1
  C  C213  1  0.514106  0.466394  0.528257  1
  C  C214  1  0.490532  0.977606  0.528710  1
  C  C215  1  0.490169  0.279123  0.500386  1
  C  C216  1  0.490459  0.580432  0.471936  1
  C  C217  1  0.980428  0.054701  0.614298  1
  C  C218  1  0.979553  0.355861  0.585844  1
  C  C219  1  0.980104  0.657209  0.557189  1
  C  C220  1  0.007975  0.849807  0.587155  1
  C  C221  1  0.007256  0.151456  0.559035  1
  C  C222  1  0.006249  0.547786  0.615330  1
  C  C223  1  0.515285  0.863751  0.584941  1
  C  C224  1  0.514538  0.165170  0.556755  1
  C  C225  1  0.514126  0.561531  0.613268  1
  C  C226  1  0.489693  0.073687  0.613776  1
  C  C227  1  0.489098  0.374744  0.585515  1
  C  C228  1  0.490663  0.675589  0.556888  1
  C  C229  1  0.978126  0.150917  0.699690  1
  C  C230  1  0.980335  0.452315  0.670766  1
  C  C231  1  0.980468  0.752161  0.642200  1
  C  C232  1  0.009777  0.943336  0.672213  1
  C  C233  1  0.006857  0.246371  0.644210  1
  C  C234  1  0.021298  0.642276  0.700440  1
  C  C235  1  0.516669  0.958357  0.670110  1
  C  C236  1  0.515140  0.260491  0.641918  1
  C  C237  1  0.515169  0.657931  0.698656  1
  C  C238  1  0.483408  0.172267  0.699799  1
  C  C239  1  0.487080  0.474316  0.670958  1
  C  C240  1  0.491537  0.771739  0.641397  1
