# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68186256
_cell_length_b   21.52046538
_cell_length_c   50.51801808
_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   5089.98641659
_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  0.177208  0.118605  0.295973  1
  Fe  Fe2  1  0.185706  0.434359  0.327215  1
  Fe  Fe3  1  0.193820  0.785366  0.269136  1
  Fe  Fe4  1  0.732741  0.023078  0.275278  1
  Fe  Fe5  1  0.691126  0.343189  0.304622  1
  Fe  Fe6  1  0.674002  0.660823  0.334118  1
  Fe  Fe7  1  0.404846  0.934047  0.333619  1
  Fe  Fe8  1  0.404734  0.295829  0.273246  1
  Fe  Fe9  1  0.393593  0.616749  0.303058  1
  Fe  Fe10  1  0.448952  0.906138  0.281126  1
  Fe  Fe11  1  0.446814  0.222792  0.311991  1
  Fe  Fe12  1  0.451036  0.540806  0.341559  1
  Fe  Fe13  1  0.693809  0.137648  0.276868  1
  Fe  Fe14  1  0.718066  0.448197  0.308070  1
  Fe  Fe15  1  0.701506  0.764620  0.337992  1
  Fe  Fe16  1  0.218226  0.012637  0.293590  1
  Fe  Fe17  1  0.209879  0.330094  0.323334  1
  Fe  Fe18  1  0.204028  0.647256  0.353605  1
  Fe  Fe19  1  0.986993  0.917310  0.261617  1
  Fe  Fe20  1  0.954000  0.238076  0.289959  1
  Fe  Fe21  1  0.950711  0.554168  0.319533  1
  Fe  Fe22  1  0.934906  0.940791  0.313778  1
  Fe  Fe23  1  0.929185  0.259333  0.343627  1
  Fe  Fe24  1  0.897466  0.624094  0.283923  1
  Fe  Fe25  1  0.420884  0.835382  0.317536  1
  Fe  Fe26  1  0.424388  0.153309  0.347850  1
  Fe  Fe27  1  0.436935  0.518824  0.287106  1
  Fe  Fe28  1  0.658178  0.052104  0.319561  1
  Fe  Fe29  1  0.637240  0.416687  0.261093  1
  Fe  Fe30  1  0.646893  0.734696  0.289576  1
  Fe  Fe31  1  0.903892  0.842615  0.297983  1
  Fe  Fe32  1  0.896984  0.160615  0.327707  1
  Fe  Fe33  1  0.917978  0.515447  0.265066  1
  Fe  Fe34  1  0.159327  0.043224  0.341771  1
  Fe  Fe35  1  0.174148  0.408371  0.281367  1
  Fe  Fe36  1  0.152610  0.725639  0.312075  1
  Fe  Fe37  1  0.181603  0.070472  0.387562  1
  Fe  Fe38  1  0.182283  0.387054  0.417946  1
  Fe  Fe39  1  0.180153  0.751245  0.357786  1
  Fe  Fe40  1  0.685832  0.978034  0.364944  1
  Fe  Fe41  1  0.682954  0.295627  0.395024  1
  Fe  Fe42  1  0.681434  0.613160  0.425228  1
  Fe  Fe43  1  0.401624  0.886571  0.424467  1
  Fe  Fe44  1  0.402119  0.251212  0.363800  1
  Fe  Fe45  1  0.400845  0.569169  0.393978  1
  Fe  Fe46  1  0.451570  0.858293  0.372159  1
  Fe  Fe47  1  0.449725  0.175770  0.402178  1
  Fe  Fe48  1  0.451179  0.493187  0.432510  1
  Fe  Fe49  1  0.705453  0.082661  0.368181  1
  Fe  Fe50  1  0.707907  0.400093  0.398577  1
  Fe  Fe51  1  0.705621  0.717355  0.428906  1
  Fe  Fe52  1  0.208172  0.965810  0.384426  1
  Fe  Fe53  1  0.207018  0.282604  0.414257  1
  Fe  Fe54  1  0.206572  0.600240  0.444647  1
  Fe  Fe55  1  0.951336  0.872448  0.350676  1
  Fe  Fe56  1  0.950271  0.189710  0.380166  1
  Fe  Fe57  1  0.951203  0.507089  0.410713  1
  Fe  Fe58  1  0.927166  0.894326  0.404545  1
  Fe  Fe59  1  0.926512  0.211959  0.434668  1
  Fe  Fe60  1  0.923927  0.576806  0.374169  1
  Fe  Fe61  1  0.424831  0.788525  0.408663  1
  Fe  Fe62  1  0.425996  0.106013  0.438782  1
  Fe  Fe63  1  0.427614  0.471098  0.378250  1
  Fe  Fe64  1  0.657465  0.004877  0.410612  1
  Fe  Fe65  1  0.657016  0.369750  0.350025  1
  Fe  Fe66  1  0.657502  0.687175  0.380171  1
  Fe  Fe67  1  0.898669  0.796146  0.388970  1
  Fe  Fe68  1  0.901604  0.113849  0.418852  1
  Fe  Fe69  1  0.904661  0.478915  0.358284  1
  Fe  Fe70  1  0.157516  -0.004229  0.432845  1
  Fe  Fe71  1  0.158182  0.360733  0.372126  1
  Fe  Fe72  1  0.156753  0.678243  0.402585  1
  Fe  Fe73  1  0.181522  0.022473  0.478554  1
  Fe  Fe74  1  0.181369  0.339706  0.508843  1
  Fe  Fe75  1  0.181619  0.704431  0.448429  1
  Fe  Fe76  1  0.682434  0.930714  0.455691  1
  Fe  Fe77  1  0.682188  0.248051  0.485867  1
  Fe  Fe78  1  0.682145  0.565598  0.516096  1
  Fe  Fe79  1  0.401282  0.839048  0.515261  1
  Fe  Fe80  1  0.401610  0.204073  0.454612  1
  Fe  Fe81  1  0.401478  0.521559  0.484861  1
  Fe  Fe82  1  0.450950  0.810716  0.462934  1
  Fe  Fe83  1  0.450611  0.128302  0.493131  1
  Fe  Fe84  1  0.450956  0.445725  0.523352  1
  Fe  Fe85  1  0.706626  0.035241  0.459151  1
  Fe  Fe86  1  0.706525  0.352511  0.489400  1
  Fe  Fe87  1  0.706565  0.669856  0.519701  1
  Fe  Fe88  1  0.206909  0.917957  0.475100  1
  Fe  Fe89  1  0.206708  0.235297  0.505232  1
  Fe  Fe90  1  0.206990  0.552823  0.535501  1
  Fe  Fe91  1  0.950983  0.824746  0.441169  1
  Fe  Fe92  1  0.950296  0.142257  0.471298  1
  Fe  Fe93  1  0.950809  0.459665  0.501556  1
  Fe  Fe94  1  0.926141  0.846792  0.495351  1
  Fe  Fe95  1  0.926273  0.164490  0.525606  1
  Fe  Fe96  1  0.926055  0.529324  0.464974  1
  Fe  Fe97  1  0.425841  0.741017  0.499471  1
  Fe  Fe98  1  0.425510  0.058619  0.529677  1
  Fe  Fe99  1  0.425919  0.423495  0.469071  1
  Fe  Fe100  1  0.657011  0.957278  0.501411  1
  Fe  Fe101  1  0.657149  0.322103  0.440739  1
  Fe  Fe102  1  0.657623  0.639644  0.471059  1
  Fe  Fe103  1  0.900820  0.748693  0.479653  1
  Fe  Fe104  1  0.900934  0.066381  0.509799  1
  Fe  Fe105  1  0.901605  0.431254  0.449186  1
  Fe  Fe106  1  0.156925  0.948273  0.523697  1
  Fe  Fe107  1  0.157657  0.313242  0.462999  1
  Fe  Fe108  1  0.157608  0.630735  0.493388  1
  Fe  Fe109  1  0.180053  0.974722  0.569435  1
  Fe  Fe110  1  0.178414  0.292154  0.599743  1
  Fe  Fe111  1  0.182092  0.657086  0.539227  1
  Fe  Fe112  1  0.682047  0.883150  0.546496  1
  Fe  Fe113  1  0.683085  0.200495  0.576861  1
  Fe  Fe114  1  0.682042  0.517720  0.606935  1
  Fe  Fe115  1  0.402158  0.791353  0.606091  1
  Fe  Fe116  1  0.402485  0.156618  0.545574  1
  Fe  Fe117  1  0.401701  0.474002  0.575717  1
  Fe  Fe118  1  0.451109  0.763179  0.553714  1
  Fe  Fe119  1  0.451592  0.080897  0.584088  1
  Fe  Fe120  1  0.450280  0.398429  0.614408  1
  Fe  Fe121  1  0.706271  -0.012331  0.549996  1
  Fe  Fe122  1  0.705393  0.305176  0.580300  1
  Fe  Fe123  1  0.707083  0.622029  0.610376  1
  Fe  Fe124  1  0.206426  0.870293  0.565897  1
  Fe  Fe125  1  0.208641  0.187698  0.596098  1
  Fe  Fe126  1  0.204273  0.505663  0.626423  1
  Fe  Fe127  1  0.951211  0.777175  0.531967  1
  Fe  Fe128  1  0.950483  0.094767  0.562198  1
  Fe  Fe129  1  0.948698  0.412282  0.592441  1
  Fe  Fe130  1  0.925863  0.799036  0.586147  1
  Fe  Fe131  1  0.928579  0.117079  0.616531  1
  Fe  Fe132  1  0.926389  0.481881  0.555784  1
  Fe  Fe133  1  0.426168  0.693461  0.590248  1
  Fe  Fe134  1  0.422159  0.011204  0.620408  1
  Fe  Fe135  1  0.424668  0.376024  0.559900  1
  Fe  Fe136  1  0.655903  0.909763  0.592224  1
  Fe  Fe137  1  0.657301  0.274717  0.531679  1
  Fe  Fe138  1  0.658388  0.592151  0.561865  1
  Fe  Fe139  1  0.901592  0.700829  0.570520  1
  Fe  Fe140  1  0.899019  0.019071  0.600599  1
  Fe  Fe141  1  0.900710  0.383808  0.540055  1
  Fe  Fe142  1  0.154281  0.900653  0.614507  1
  Fe  Fe143  1  0.156993  0.265843  0.553968  1
  Fe  Fe144  1  0.158738  0.583190  0.584257  1
  Fe  Fe145  1  0.173359  0.926271  0.660046  1
  Fe  Fe146  1  0.170795  0.245939  0.690839  1
  Fe  Fe147  1  0.180029  0.609461  0.630256  1
  Fe  Fe148  1  0.683128  0.835940  0.637271  1
  Fe  Fe149  1  0.690542  0.152152  0.668243  1
  Fe  Fe150  1  0.680183  0.466867  0.698310  1
  Fe  Fe151  1  0.404610  0.747287  0.697637  1
  Fe  Fe152  1  0.408418  0.108929  0.636755  1
  Fe  Fe153  1  0.399499  0.425681  0.666423  1
  Fe  Fe154  1  0.454613  0.715697  0.644640  1
  Fe  Fe155  1  0.456883  0.033762  0.674566  1
  Fe  Fe156  1  0.469027  0.349529  0.703566  1
  Fe  Fe157  1  0.703090  0.940340  0.640811  1
  Fe  Fe158  1  0.700795  0.257484  0.671083  1
  Fe  Fe159  1  0.711090  0.572757  0.700401  1
  Fe  Fe160  1  0.205876  0.822052  0.656732  1
  Fe  Fe161  1  0.224672  0.138327  0.686532  1
  Fe  Fe162  1  0.196875  0.445010  0.717339  1
  Fe  Fe163  1  0.951796  0.729354  0.622983  1
  Fe  Fe164  1  0.953252  0.047335  0.653123  1
  Fe  Fe165  1  0.942679  0.364384  0.683507  1
  Fe  Fe166  1  0.925428  0.751115  0.677276  1
  Fe  Fe167  1  0.942903  0.066061  0.706607  1
  Fe  Fe168  1  0.923659  0.434542  0.646446  1
  Fe  Fe169  1  0.423476  0.647296  0.680646  1
  Fe  Fe170  1  0.377771  0.963123  0.709817  1
  Fe  Fe171  1  0.420358  0.328179  0.650729  1
  Fe  Fe172  1  0.652406  0.862598  0.683317  1
  Fe  Fe173  1  0.656079  0.227433  0.622601  1
  Fe  Fe174  1  0.662017  0.544853  0.652770  1
  Fe  Fe175  1  0.899979  0.652047  0.661505  1
  Fe  Fe176  1  0.891812  0.969149  0.691476  1
  Fe  Fe177  1  0.897287  0.336952  0.630781  1
  Fe  Fe178  1  0.129737  0.853232  0.703858  1
  Fe  Fe179  1  0.157453  0.218640  0.644961  1
  Fe  Fe180  1  0.172175  0.535081  0.677766  1
  C  C181  1  0.058782  0.803055  0.328920  1
  C  C182  1  0.059991  0.170675  0.267023  1
  C  C183  1  0.073915  0.485800  0.297897  1
  C  C184  1  0.540225  0.135819  0.312122  1
  C  C185  1  0.548413  0.454083  0.342621  1
  C  C186  1  0.547076  0.819443  0.281970  1
  C  C187  1  0.572388  0.973618  0.303251  1
  C  C188  1  0.564496  0.291906  0.333467  1
  C  C189  1  0.540131  0.658585  0.272310  1
  C  C190  1  1.049710  0.959101  0.349451  1
  C  C191  1  1.051794  0.324707  0.288298  1
  C  C192  1  1.038040  0.641409  0.318899  1
  C  C193  1  0.061649  0.755709  0.419337  1
  C  C194  1  0.060632  0.120847  0.358216  1
  C  C195  1  0.063603  0.438320  0.388802  1
  C  C196  1  0.545735  0.088973  0.403125  1
  C  C197  1  0.545946  0.406322  0.433434  1
  C  C198  1  0.543955  0.771310  0.373003  1
  C  C199  1  0.563252  0.927126  0.394063  1
  C  C200  1  0.562548  0.244438  0.424130  1
  C  C201  1  0.560863  0.609709  0.363496  1
  C  C202  1  1.046031  0.911595  0.440206  1
  C  C203  1  1.046049  0.276534  0.379355  1
  C  C204  1  1.045221  0.593989  0.409768  1
  C  C205  1  0.062364  0.708253  0.510089  1
  C  C206  1  0.062185  0.073503  0.449358  1
  C  C207  1  0.062202  0.390793  0.479660  1
  C  C208  1  0.545345  0.041435  0.494036  1
  C  C209  1  0.545227  0.358835  0.524280  1
  C  C210  1  0.545446  0.723835  0.463822  1
  C  C211  1  0.562411  0.879582  0.484830  1
  C  C212  1  0.562262  0.197088  0.515064  1
  C  C213  1  0.562396  0.562061  0.454411  1
  C  C214  1  1.045636  0.864054  0.530995  1
  C  C215  1  1.045879  0.229074  0.470331  1
  C  C216  1  1.045866  0.546515  0.500616  1
  C  C217  1  0.063196  0.660623  0.601012  1
  C  C218  1  0.061954  0.025966  0.540266  1
  C  C219  1  0.061113  0.343453  0.570563  1
  C  C220  1  0.543804  -0.006112  0.584832  1
  C  C221  1  0.542185  0.311402  0.615108  1
  C  C222  1  0.546118  0.676325  0.554607  1
  C  C223  1  0.562122  0.832025  0.575640  1
  C  C224  1  0.563818  0.149537  0.606085  1
  C  C225  1  0.562555  0.514538  0.545272  1
  C  C226  1  1.046085  0.816219  0.621778  1
  C  C227  1  1.046456  0.181569  0.561247  1
  C  C228  1  1.045996  0.499012  0.591436  1
  C  C229  1  0.064459  0.614125  0.692401  1
  C  C230  1  0.059185  0.978396  0.631039  1
  C  C231  1  0.055415  0.296193  0.661286  1
  C  C232  1  0.535123  0.946132  0.675435  1
  C  C233  1  0.539711  0.261748  0.706038  1
  C  C234  1  0.544978  0.628575  0.645211  1
  C  C235  1  0.563995  0.784876  0.666458  1
  C  C236  1  0.577227  0.100272  0.697374  1
  C  C237  1  0.559797  0.467499  0.636280  1
  C  C238  1  1.042181  0.768651  0.712985  1
  C  C239  1  1.051095  0.134058  0.652110  1
  C  C240  1  1.044075  0.450862  0.682133  1
