# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80925432
_cell_length_b   21.64234847
_cell_length_c   45.68657007
_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   4755.22076367
_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  0.172185  0.577571  0.346347  1
  Fe  Fe2  1  0.177960  0.939607  0.315771  1
  Fe  Fe3  1  0.178143  0.293042  0.285373  1
  Fe  Fe4  1  0.654091  0.469766  0.280727  1
  Fe  Fe5  1  0.666972  0.744176  0.342389  1
  Fe  Fe6  1  0.661732  0.105481  0.311107  1
  Fe  Fe7  1  0.322197  0.616916  0.299017  1
  Fe  Fe8  1  0.328005  0.895367  0.361331  1
  Fe  Fe9  1  0.306537  0.258964  0.332886  1
  Fe  Fe10  1  0.839517  0.427975  0.327347  1
  Fe  Fe11  1  0.831908  0.787938  0.296220  1
  Fe  Fe12  1  0.824138  0.062322  0.357510  1
  Fe  Fe13  1  0.665165  0.542719  0.320007  1
  Fe  Fe14  1  0.655133  0.906651  0.289273  1
  Fe  Fe15  1  0.648416  0.180190  0.349350  1
  Fe  Fe16  1  0.178842  0.505697  0.308022  1
  Fe  Fe17  1  0.156923  0.862915  0.281092  1
  Fe  Fe18  1  0.144438  0.137793  0.340349  1
  Fe  Fe19  1  0.805687  0.682087  0.297934  1
  Fe  Fe20  1  0.801430  0.956498  0.359858  1
  Fe  Fe21  1  0.835006  0.319429  0.327793  1
  Fe  Fe22  1  0.353528  0.364522  0.334435  1
  Fe  Fe23  1  0.278039  0.728692  0.296659  1
  Fe  Fe24  1  0.294679  0.001517  0.358465  1
  Fe  Fe25  1  0.332133  0.461236  0.353069  1
  Fe  Fe26  1  0.348824  0.819466  0.325125  1
  Fe  Fe27  1  0.332009  0.182637  0.297037  1
  Fe  Fe28  1  0.843838  0.499833  0.364385  1
  Fe  Fe29  1  0.843677  0.864290  0.333898  1
  Fe  Fe30  1  0.826763  0.223164  0.305742  1
  Fe  Fe31  1  0.165071  0.402399  0.290633  1
  Fe  Fe32  1  0.200382  0.684263  0.343613  1
  Fe  Fe33  1  0.217662  0.046001  0.310628  1
  Fe  Fe34  1  0.686576  0.639261  0.343736  1
  Fe  Fe35  1  0.697556  1.000174  0.314322  1
  Fe  Fe36  1  0.663814  0.359681  0.282320  1
  Fe  Fe37  1  0.165460  0.487380  0.436565  1
  Fe  Fe38  1  0.166229  0.850482  0.406478  1
  Fe  Fe39  1  0.169201  0.212393  0.376331  1
  Fe  Fe40  1  0.675983  0.383958  0.373320  1
  Fe  Fe41  1  0.667866  0.655826  0.433404  1
  Fe  Fe42  1  0.669281  0.019051  0.402864  1
  Fe  Fe43  1  0.329420  0.532308  0.391307  1
  Fe  Fe44  1  0.332528  0.805629  0.451926  1
  Fe  Fe45  1  0.331157  0.168342  0.421243  1
  Fe  Fe46  1  0.826245  0.338423  0.418033  1
  Fe  Fe47  1  0.827732  0.700731  0.387937  1
  Fe  Fe48  1  0.829816  0.974108  0.448458  1
  Fe  Fe49  1  0.659939  0.455003  0.409952  1
  Fe  Fe50  1  0.652073  0.819408  0.379278  1
  Fe  Fe51  1  0.664302  0.091261  0.440363  1
  Fe  Fe52  1  0.169462  0.416378  0.398571  1
  Fe  Fe53  1  0.149597  0.775782  0.369405  1
  Fe  Fe54  1  0.160072  0.051568  0.429321  1
  Fe  Fe55  1  0.813241  0.594602  0.388736  1
  Fe  Fe56  1  0.803262  0.866708  0.449811  1
  Fe  Fe57  1  0.832364  0.231335  0.416218  1
  Fe  Fe58  1  0.325379  0.275174  0.421673  1
  Fe  Fe59  1  0.308996  0.639138  0.390230  1
  Fe  Fe60  1  0.308293  0.912481  0.450628  1
  Fe  Fe61  1  0.326430  0.371113  0.443362  1
  Fe  Fe62  1  0.341298  0.732102  0.414906  1
  Fe  Fe63  1  0.345425  0.094984  0.384088  1
  Fe  Fe64  1  0.830841  0.409117  0.455630  1
  Fe  Fe65  1  0.839793  0.774264  0.425028  1
  Fe  Fe66  1  0.836771  0.136446  0.394494  1
  Fe  Fe67  1  0.158044  0.318946  0.377635  1
  Fe  Fe68  1  0.185108  0.594317  0.435744  1
  Fe  Fe69  1  0.191429  0.957366  0.404706  1
  Fe  Fe70  1  0.683809  0.549346  0.433788  1
  Fe  Fe71  1  0.696522  0.911751  0.404771  1
  Fe  Fe72  1  0.658620  0.275967  0.371122  1
  Fe  Fe73  1  0.165736  0.395813  0.527293  1
  Fe  Fe74  1  0.163077  0.759730  0.497411  1
  Fe  Fe75  1  0.162704  0.123691  0.466404  1
  Fe  Fe76  1  0.665784  0.292481  0.463278  1
  Fe  Fe77  1  0.663993  0.564656  0.524311  1
  Fe  Fe78  1  0.663864  0.928401  0.494072  1
  Fe  Fe79  1  0.332044  0.441546  0.481839  1
  Fe  Fe80  1  0.330253  0.713721  0.542872  1
  Fe  Fe81  1  0.332173  0.077801  0.512079  1
  Fe  Fe82  1  0.832960  0.246473  0.508739  1
  Fe  Fe83  1  0.830301  0.610389  0.478858  1
  Fe  Fe84  1  0.833332  0.882511  0.539746  1
  Fe  Fe85  1  0.666594  0.363432  0.501190  1
  Fe  Fe86  1  0.664247  0.727803  0.471140  1
  Fe  Fe87  1  0.665968  0.999536  0.531802  1
  Fe  Fe88  1  0.169702  0.325076  0.488931  1
  Fe  Fe89  1  0.161233  0.687754  0.459832  1
  Fe  Fe90  1  0.168403  0.960953  0.519926  1
  Fe  Fe91  1  0.811876  0.503371  0.479279  1
  Fe  Fe92  1  0.815456  0.775793  0.539867  1
  Fe  Fe93  1  0.811948  0.139422  0.509356  1
  Fe  Fe94  1  0.307619  0.185140  0.511248  1
  Fe  Fe95  1  0.310857  0.548835  0.481319  1
  Fe  Fe96  1  0.318868  0.820630  0.543148  1
  Fe  Fe97  1  0.331790  0.278399  0.535010  1
  Fe  Fe98  1  0.329443  0.642770  0.504960  1
  Fe  Fe99  1  0.330069  0.006666  0.474348  1
  Fe  Fe100  1  0.834804  0.318448  0.546318  1
  Fe  Fe101  1  0.826335  0.681126  0.517219  1
  Fe  Fe102  1  0.827634  0.045249  0.486224  1
  Fe  Fe103  1  0.180581  0.230410  0.466283  1
  Fe  Fe104  1  0.184161  0.502831  0.526872  1
  Fe  Fe105  1  0.184089  0.866781  0.496794  1
  Fe  Fe106  1  0.685180  0.457367  0.524831  1
  Fe  Fe107  1  0.688418  0.821062  0.494902  1
  Fe  Fe108  1  0.677168  0.185572  0.463002  1
  Fe  Fe109  1  0.168305  0.305472  0.618213  1
  Fe  Fe110  1  0.169791  0.667779  0.588118  1
  Fe  Fe111  1  0.166221  0.032094  0.557693  1
  Fe  Fe112  1  0.663509  0.200573  0.554224  1
  Fe  Fe113  1  0.666616  0.473894  0.614844  1
  Fe  Fe114  1  0.664880  0.837861  0.584907  1
  Fe  Fe115  1  0.328171  0.350376  0.572746  1
  Fe  Fe116  1  0.320054  0.622245  0.632830  1
  Fe  Fe117  1  0.326756  0.987151  0.603286  1
  Fe  Fe118  1  0.829808  0.155720  0.599672  1
  Fe  Fe119  1  0.830577  0.518822  0.569585  1
  Fe  Fe120  1  0.826836  0.793809  0.629819  1
  Fe  Fe121  1  0.654738  0.274101  0.591244  1
  Fe  Fe122  1  0.669607  0.635089  0.562788  1
  Fe  Fe123  1  0.650612  0.911218  0.622062  1
  Fe  Fe124  1  0.156244  0.231938  0.581122  1
  Fe  Fe125  1  0.165196  0.597085  0.550520  1
  Fe  Fe126  1  0.159266  0.869756  0.611656  1
  Fe  Fe127  1  0.810929  0.411885  0.570406  1
  Fe  Fe128  1  0.837993  0.687256  0.628515  1
  Fe  Fe129  1  0.804608  0.048836  0.601444  1
  Fe  Fe130  1  0.299514  0.094452  0.601380  1
  Fe  Fe131  1  0.312228  0.456856  0.572362  1
  Fe  Fe132  1  0.337417  0.730236  0.635028  1
  Fe  Fe133  1  0.343964  0.186794  0.626872  1
  Fe  Fe134  1  0.336097  0.551199  0.596199  1
  Fe  Fe135  1  0.331735  0.914942  0.565787  1
  Fe  Fe136  1  0.846440  0.230420  0.636745  1
  Fe  Fe137  1  0.826575  0.589825  0.607579  1
  Fe  Fe138  1  0.835965  0.954634  0.576829  1
  Fe  Fe139  1  0.192774  0.139494  0.556339  1
  Fe  Fe140  1  0.182796  0.411600  0.617414  1
  Fe  Fe141  1  0.163672  0.774868  0.589932  1
  Fe  Fe142  1  0.687041  0.367064  0.615920  1
  Fe  Fe143  1  0.670657  0.731028  0.584477  1
  Fe  Fe144  1  0.687744  0.093721  0.555522  1
  Fe  Fe145  1  0.164128  0.218264  0.709930  1
  Fe  Fe146  1  0.156520  0.578227  0.678803  1
  Fe  Fe147  1  0.171899  0.943880  0.648640  1
  Fe  Fe148  1  0.668031  0.110835  0.644819  1
  Fe  Fe149  1  0.673839  0.389287  0.707134  1
  Fe  Fe150  1  0.689500  0.747238  0.673264  1
  Fe  Fe151  1  0.329065  0.262026  0.663761  1
  Fe  Fe152  1  0.341945  0.536436  0.725424  1
  Fe  Fe153  1  0.334304  0.900721  0.695043  1
  Fe  Fe154  1  0.818077  0.066595  0.690379  1
  Fe  Fe155  1  0.823851  0.428631  0.659803  1
  Fe  Fe156  1  0.817894  0.713160  0.720777  1
  Fe  Fe157  1  0.647213  0.186736  0.681025  1
  Fe  Fe158  1  0.663904  0.544966  0.653081  1
  Fe  Fe159  1  0.664027  0.823566  0.709114  1
  Fe  Fe160  1  0.152360  0.141912  0.672252  1
  Fe  Fe161  1  0.152198  0.506369  0.641765  1
  Fe  Fe162  1  0.169274  0.783038  0.700408  1
  Fe  Fe163  1  0.795655  0.321939  0.662537  1
  Fe  Fe164  1  0.830966  0.603804  0.715517  1
  Fe  Fe165  1  0.778375  0.960201  0.695522  1
  Fe  Fe166  1  0.298481  0.006028  0.691828  1
  Fe  Fe167  1  0.309461  0.366942  0.662414  1
  Fe  Fe168  1  0.332223  0.646521  0.723830  1
  Fe  Fe169  1  0.340904  0.099551  0.716877  1
  Fe  Fe170  1  0.330872  0.463483  0.686143  1
  Fe  Fe171  1  0.347621  0.826013  0.656800  1
  Fe  Fe172  1  0.839113  0.143287  0.725058  1
  Fe  Fe173  1  0.817194  0.500505  0.698128  1
  Fe  Fe174  1  0.851599  0.868409  0.665801  1
  Fe  Fe175  1  0.194607  0.049704  0.646293  1
  Fe  Fe176  1  0.190350  0.324116  0.708216  1
  Fe  Fe177  1  0.161031  0.686773  0.678357  1
  Fe  Fe178  1  0.717998  0.277510  0.709492  1
  Fe  Fe179  1  0.642509  0.641681  0.671715  1
  Fe  Fe180  1  0.701357  0.004685  0.647685  1
  C  C181  1  0.546870  0.562634  0.359072  1
  C  C182  1  0.550236  0.923710  0.329052  1
  C  C183  1  0.544848  0.285496  0.301724  1
  C  C184  1  0.049965  0.395615  0.359647  1
  C  C185  1  0.040546  0.760086  0.329582  1
  C  C186  1  0.039798  0.122498  0.300372  1
  C  C187  1  0.952015  0.606852  0.314127  1
  C  C188  1  0.946594  0.966364  0.283933  1
  C  C189  1  0.934018  0.241707  0.345315  1
  C  C190  1  0.462173  0.439173  0.314668  1
  C  C191  1  0.455179  0.804477  0.285170  1
  C  C192  1  0.451103  0.077568  0.344325  1
  C  C193  1  0.540937  0.473061  0.449223  1
  C  C194  1  0.541590  0.835605  0.419001  1
  C  C195  1  0.545423  0.199518  0.388965  1
  C  C196  1  0.040154  0.306256  0.450122  1
  C  C197  1  0.042003  0.670738  0.420475  1
  C  C198  1  0.043644  0.033786  0.389950  1
  C  C199  1  0.953997  0.517920  0.403935  1
  C  C200  1  0.953058  0.879720  0.373727  1
  C  C201  1  0.954400  0.155209  0.433735  1
  C  C202  1  0.452306  0.351254  0.404544  1
  C  C203  1  0.452940  0.715711  0.375242  1
  C  C204  1  0.455760  0.988472  0.435337  1
  C  C205  1  0.540193  0.381231  0.540222  1
  C  C206  1  0.538115  0.745372  0.510207  1
  C  C207  1  0.537773  0.109754  0.479320  1
  C  C208  1  0.038794  0.215363  0.541653  1
  C  C209  1  0.039034  0.578978  0.511506  1
  C  C210  1  0.038499  0.942581  0.481085  1
  C  C211  1  0.957003  0.427224  0.494644  1
  C  C212  1  0.957242  0.790840  0.464497  1
  C  C213  1  0.957537  0.063622  0.525065  1
  C  C214  1  0.457922  0.260830  0.495943  1
  C  C215  1  0.455843  0.624972  0.465929  1
  C  C216  1  0.458264  0.896448  0.526830  1
  C  C217  1  0.543096  0.290491  0.630908  1
  C  C218  1  0.543730  0.654948  0.601606  1
  C  C219  1  0.540277  0.017731  0.570814  1
  C  C220  1  0.042979  0.126482  0.632423  1
  C  C221  1  0.042040  0.488282  0.602215  1
  C  C222  1  0.041637  0.850994  0.572415  1
  C  C223  1  0.954033  0.335465  0.585676  1
  C  C224  1  0.955883  0.699947  0.556028  1
  C  C225  1  0.952393  0.972416  0.616200  1
  C  C226  1  0.454447  0.170597  0.587149  1
  C  C227  1  0.455100  0.533141  0.556927  1
  C  C228  1  0.450613  0.806685  0.617186  1
  C  C229  1  0.540858  0.201725  0.720980  1
  C  C230  1  0.533863  0.567030  0.691482  1
  C  C231  1  0.544933  0.928634  0.661826  1
  C  C232  1  0.049443  0.039838  0.722217  1
  C  C233  1  0.044022  0.399350  0.692023  1
  C  C234  1  0.062019  0.764495  0.660835  1
  C  C235  1  0.955491  0.246116  0.676568  1
  C  C236  1  0.946072  0.610588  0.646503  1
  C  C237  1  0.956238  0.883704  0.705778  1
  C  C238  1  0.445800  0.082492  0.677098  1
  C  C239  1  0.449166  0.443569  0.647079  1
  C  C240  1  0.451189  0.720706  0.704426  1
