# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56472468
_cell_length_b   14.56627218
_cell_length_c   49.75056480
_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   4757.32644117
_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  0.248514  0.688130  0.320639  1
  Fe  Fe2  1  0.248514  0.983903  0.288413  1
  Fe  Fe3  1  0.248514  0.387594  0.351691  1
  Fe  Fe4  1  0.748514  0.523708  0.286041  1
  Fe  Fe5  1  0.748514  0.929067  0.346118  1
  Fe  Fe6  1  0.748514  0.223104  0.316693  1
  Fe  Fe7  1  0.248514  0.518281  0.319762  1
  Fe  Fe8  1  0.248514  0.822582  0.289178  1
  Fe  Fe9  1  0.248514  0.219809  0.351758  1
  Fe  Fe10  1  0.748514  0.352152  0.286350  1
  Fe  Fe11  1  0.748514  0.764293  0.345917  1
  Fe  Fe12  1  0.748514  0.059315  0.318320  1
  Fe  Fe13  1  0.425685  0.588091  0.280160  1
  Fe  Fe14  1  0.424271  0.985876  0.341882  1
  Fe  Fe15  1  0.425421  0.283303  0.310818  1
  Fe  Fe16  1  0.571036  0.623784  0.325893  1
  Fe  Fe17  1  0.574897  0.933057  0.297505  1
  Fe  Fe18  1  0.571111  0.324972  0.356919  1
  Fe  Fe19  1  0.070372  0.422656  0.282706  1
  Fe  Fe20  1  0.072207  0.826585  0.340020  1
  Fe  Fe21  1  0.072808  0.113183  0.311273  1
  Fe  Fe22  1  0.924337  0.457106  0.327982  1
  Fe  Fe23  1  0.926486  0.756758  0.297939  1
  Fe  Fe24  1  0.925264  0.161032  0.357695  1
  Fe  Fe25  1  0.572691  0.457106  0.327982  1
  Fe  Fe26  1  0.570543  0.756758  0.297939  1
  Fe  Fe27  1  0.571765  0.161032  0.357695  1
  Fe  Fe28  1  0.426657  0.422656  0.282706  1
  Fe  Fe29  1  0.424821  0.826585  0.340020  1
  Fe  Fe30  1  0.424220  0.113183  0.311273  1
  Fe  Fe31  1  0.925992  0.623784  0.325893  1
  Fe  Fe32  1  0.922131  0.933057  0.297505  1
  Fe  Fe33  1  0.925917  0.324972  0.356919  1
  Fe  Fe34  1  0.071344  0.588091  0.280160  1
  Fe  Fe35  1  0.072757  0.985876  0.341882  1
  Fe  Fe36  1  0.071607  0.283303  0.310818  1
  Fe  Fe37  1  0.248514  0.794194  0.410325  1
  Fe  Fe38  1  0.248514  0.090520  0.381480  1
  Fe  Fe39  1  0.248514  0.497771  0.442381  1
  Fe  Fe40  1  0.748514  0.633588  0.377019  1
  Fe  Fe41  1  0.748514  0.037584  0.437107  1
  Fe  Fe42  1  0.748514  0.333987  0.407592  1
  Fe  Fe43  1  0.248514  0.629009  0.411215  1
  Fe  Fe44  1  0.248514  0.926354  0.381750  1
  Fe  Fe45  1  0.248514  0.328844  0.442201  1
  Fe  Fe46  1  0.748514  0.464430  0.377114  1
  Fe  Fe47  1  0.748514  0.871670  0.437474  1
  Fe  Fe48  1  0.748514  0.168507  0.408722  1
  Fe  Fe49  1  0.425232  0.694082  0.369174  1
  Fe  Fe50  1  0.424283  0.094363  0.432833  1
  Fe  Fe51  1  0.425433  0.394775  0.400727  1
  Fe  Fe52  1  0.572342  0.734745  0.416522  1
  Fe  Fe53  1  0.570397  0.035884  0.388180  1
  Fe  Fe54  1  0.571367  0.433962  0.447530  1
  Fe  Fe55  1  0.071370  0.528243  0.371860  1
  Fe  Fe56  1  0.071232  0.927081  0.431108  1
  Fe  Fe57  1  0.070926  0.226628  0.402373  1
  Fe  Fe58  1  0.925347  0.567713  0.418883  1
  Fe  Fe59  1  0.924055  0.868585  0.386293  1
  Fe  Fe60  1  0.925546  0.269830  0.448785  1
  Fe  Fe61  1  0.571681  0.567713  0.418883  1
  Fe  Fe62  1  0.572973  0.868585  0.386293  1
  Fe  Fe63  1  0.571482  0.269830  0.448785  1
  Fe  Fe64  1  0.425658  0.528243  0.371860  1
  Fe  Fe65  1  0.425796  0.927081  0.431108  1
  Fe  Fe66  1  0.426102  0.226628  0.402373  1
  Fe  Fe67  1  0.924686  0.734745  0.416522  1
  Fe  Fe68  1  0.926632  0.035884  0.388180  1
  Fe  Fe69  1  0.925662  0.433962  0.447530  1
  Fe  Fe70  1  0.071796  0.694082  0.369174  1
  Fe  Fe71  1  0.072745  0.094363  0.432833  1
  Fe  Fe72  1  0.071595  0.394775  0.400727  1
  Fe  Fe73  1  0.248514  0.903173  0.501479  1
  Fe  Fe74  1  0.248514  0.199943  0.472523  1
  Fe  Fe75  1  0.248514  0.606226  0.533204  1
  Fe  Fe76  1  0.748514  0.742675  0.467979  1
  Fe  Fe77  1  0.748514  0.146672  0.527957  1
  Fe  Fe78  1  0.748514  0.443166  0.498547  1
  Fe  Fe79  1  0.248514  0.737800  0.502436  1
  Fe  Fe80  1  0.248514  0.034295  0.473026  1
  Fe  Fe81  1  0.248514  0.438292  0.533004  1
  Fe  Fe82  1  0.748514  0.574740  0.467778  1
  Fe  Fe83  1  0.748514  0.981024  0.528460  1
  Fe  Fe84  1  0.748514  0.277793  0.499503  1
  Fe  Fe85  1  0.425499  0.802032  0.461151  1
  Fe  Fe86  1  0.424479  0.203780  0.523638  1
  Fe  Fe87  1  0.425640  0.504057  0.491234  1
  Fe  Fe88  1  0.571600  0.844375  0.507796  1
  Fe  Fe89  1  0.570493  0.144364  0.478893  1
  Fe  Fe90  1  0.572050  0.542356  0.538399  1
  Fe  Fe91  1  0.072050  0.638610  0.462583  1
  Fe  Fe92  1  0.070493  0.036603  0.522090  1
  Fe  Fe93  1  0.071600  0.336592  0.493186  1
  Fe  Fe94  1  0.925640  0.676910  0.509749  1
  Fe  Fe95  1  0.924479  0.977187  0.477345  1
  Fe  Fe96  1  0.925499  0.378935  0.539831  1
  Fe  Fe97  1  0.571389  0.676910  0.509749  1
  Fe  Fe98  1  0.572550  0.977187  0.477345  1
  Fe  Fe99  1  0.571530  0.378935  0.539831  1
  Fe  Fe100  1  0.424978  0.638610  0.462583  1
  Fe  Fe101  1  0.426536  0.036603  0.522090  1
  Fe  Fe102  1  0.425428  0.336592  0.493186  1
  Fe  Fe103  1  0.925428  0.844375  0.507796  1
  Fe  Fe104  1  0.926536  0.144364  0.478893  1
  Fe  Fe105  1  0.924978  0.542356  0.538399  1
  Fe  Fe106  1  0.071530  0.802032  0.461151  1
  Fe  Fe107  1  0.072550  0.203780  0.523638  1
  Fe  Fe108  1  0.071389  0.504057  0.491234  1
  Fe  Fe109  1  0.248514  0.012459  0.592260  1
  Fe  Fe110  1  0.248514  0.309297  0.563508  1
  Fe  Fe111  1  0.248514  0.716536  0.623869  1
  Fe  Fe112  1  0.748514  0.852123  0.558782  1
  Fe  Fe113  1  0.748514  0.254612  0.619232  1
  Fe  Fe114  1  0.748514  0.551957  0.589767  1
  Fe  Fe115  1  0.248514  0.846980  0.593391  1
  Fe  Fe116  1  0.248514  0.143383  0.563876  1
  Fe  Fe117  1  0.248514  0.547379  0.623964  1
  Fe  Fe118  1  0.748514  0.683195  0.558601  1
  Fe  Fe119  1  0.748514  0.090447  0.619502  1
  Fe  Fe120  1  0.748514  0.386773  0.590658  1
  Fe  Fe121  1  0.425546  0.911136  0.552198  1
  Fe  Fe122  1  0.424055  0.312382  0.614690  1
  Fe  Fe123  1  0.425347  0.613253  0.582099  1
  Fe  Fe124  1  0.570926  0.954339  0.598609  1
  Fe  Fe125  1  0.571232  0.253885  0.569875  1
  Fe  Fe126  1  0.571370  0.652724  0.629123  1
  Fe  Fe127  1  0.071367  0.747004  0.553453  1
  Fe  Fe128  1  0.070397  0.145083  0.612803  1
  Fe  Fe129  1  0.072342  0.446222  0.584460  1
  Fe  Fe130  1  0.925433  0.786192  0.600256  1
  Fe  Fe131  1  0.924283  0.086603  0.568150  1
  Fe  Fe132  1  0.925232  0.486884  0.631809  1
  Fe  Fe133  1  0.571595  0.786192  0.600256  1
  Fe  Fe134  1  0.572745  0.086603  0.568150  1
  Fe  Fe135  1  0.571796  0.486884  0.631809  1
  Fe  Fe136  1  0.425662  0.747004  0.553453  1
  Fe  Fe137  1  0.426632  0.145083  0.612803  1
  Fe  Fe138  1  0.424686  0.446222  0.584460  1
  Fe  Fe139  1  0.926102  0.954339  0.598609  1
  Fe  Fe140  1  0.925796  0.253885  0.569875  1
  Fe  Fe141  1  0.925659  0.652724  0.629123  1
  Fe  Fe142  1  0.071482  0.911136  0.552198  1
  Fe  Fe143  1  0.072973  0.312382  0.614690  1
  Fe  Fe144  1  0.071681  0.613253  0.582099  1
  Fe  Fe145  1  0.248514  0.121652  0.682662  1
  Fe  Fe146  1  0.248514  0.416673  0.655066  1
  Fe  Fe147  1  0.248514  0.828815  0.714633  1
  Fe  Fe148  1  0.748514  0.961158  0.649225  1
  Fe  Fe149  1  0.748514  0.358385  0.711805  1
  Fe  Fe150  1  0.748514  0.662686  0.681220  1
  Fe  Fe151  1  0.248514  0.957863  0.684290  1
  Fe  Fe152  1  0.248514  0.251900  0.654864  1
  Fe  Fe153  1  0.248514  0.657259  0.714941  1
  Fe  Fe154  1  0.748514  0.793372  0.649292  1
  Fe  Fe155  1  0.748514  0.197063  0.712570  1
  Fe  Fe156  1  0.748514  0.492836  0.680344  1
  Fe  Fe157  1  0.425264  0.019935  0.643288  1
  Fe  Fe158  1  0.426486  0.424209  0.703044  1
  Fe  Fe159  1  0.424337  0.723860  0.673000  1
  Fe  Fe160  1  0.572808  0.067783  0.689710  1
  Fe  Fe161  1  0.572207  0.354382  0.660962  1
  Fe  Fe162  1  0.570372  0.758310  0.718276  1
  Fe  Fe163  1  0.071111  0.855995  0.644064  1
  Fe  Fe164  1  0.074897  0.247910  0.703477  1
  Fe  Fe165  1  0.071036  0.557182  0.675089  1
  Fe  Fe166  1  0.925421  0.897663  0.690164  1
  Fe  Fe167  1  0.924271  0.195091  0.659101  1
  Fe  Fe168  1  0.925685  0.592875  0.720822  1
  Fe  Fe169  1  0.571607  0.897663  0.690164  1
  Fe  Fe170  1  0.572757  0.195091  0.659101  1
  Fe  Fe171  1  0.571344  0.592875  0.720822  1
  Fe  Fe172  1  0.425917  0.855995  0.644064  1
  Fe  Fe173  1  0.422131  0.247910  0.703477  1
  Fe  Fe174  1  0.425992  0.557182  0.675089  1
  Fe  Fe175  1  0.924220  0.067783  0.689710  1
  Fe  Fe176  1  0.924821  0.354382  0.660962  1
  Fe  Fe177  1  0.926657  0.758310  0.718276  1
  Fe  Fe178  1  0.071765  0.019935  0.643288  1
  Fe  Fe179  1  0.070543  0.424209  0.703044  1
  Fe  Fe180  1  0.072691  0.723860  0.673000  1
  C  C181  1  0.248514  0.388240  0.313080  1
  C  C182  1  0.248514  0.692887  0.282056  1
  C  C183  1  0.248514  0.091410  0.342869  1
  C  C184  1  0.748514  0.548849  0.347422  1
  C  C185  1  0.748514  0.847219  0.315851  1
  C  C186  1  0.748514  0.137619  0.287266  1
  C  C187  1  0.248514  0.601430  0.349768  1
  C  C188  1  0.248514  0.904928  0.319365  1
  C  C189  1  0.248514  0.194056  0.291370  1
  C  C190  1  0.748514  0.652625  0.294366  1
  C  C191  1  0.748514  0.055804  0.356795  1
  C  C192  1  0.748514  0.352025  0.324979  1
  C  C193  1  0.248514  0.499484  0.403768  1
  C  C194  1  0.248514  0.798996  0.371738  1
  C  C195  1  0.248514  0.199928  0.433915  1
  C  C196  1  0.748514  0.659185  0.438079  1
  C  C197  1  0.748514  0.953901  0.407275  1
  C  C198  1  0.748514  0.248821  0.378092  1
  C  C199  1  0.248514  0.713511  0.440884  1
  C  C200  1  0.248514  0.008971  0.411843  1
  C  C201  1  0.248514  0.303775  0.381528  1
  C  C202  1  0.748514  0.763047  0.384533  1
  C  C203  1  0.748514  0.164790  0.447311  1
  C  C204  1  0.748514  0.463026  0.415725  1
  C  C205  1  0.248514  0.608571  0.494590  1
  C  C206  1  0.248514  0.907035  0.462885  1
  C  C207  1  0.248514  0.309251  0.524897  1
  C  C208  1  0.748514  0.768084  0.529015  1
  C  C209  1  0.748514  0.062831  0.498164  1
  C  C210  1  0.748514  0.358447  0.468939  1
  C  C211  1  0.248514  0.822519  0.532043  1
  C  C212  1  0.248514  0.118136  0.502819  1
  C  C213  1  0.248514  0.412882  0.471967  1
  C  C214  1  0.748514  0.871716  0.476085  1
  C  C215  1  0.748514  0.273932  0.538098  1
  C  C216  1  0.748514  0.572396  0.506392  1
  C  C217  1  0.248514  0.717941  0.585257  1
  C  C218  1  0.248514  0.016177  0.553672  1
  C  C219  1  0.248514  0.417919  0.616450  1
  C  C220  1  0.748514  0.877191  0.619454  1
  C  C221  1  0.748514  0.171996  0.589139  1
  C  C222  1  0.748514  0.467456  0.560098  1
  C  C223  1  0.248514  0.932145  0.622891  1
  C  C224  1  0.248514  0.227065  0.593707  1
  C  C225  1  0.248514  0.521781  0.562904  1
  C  C226  1  0.748514  0.981039  0.567067  1
  C  C227  1  0.748514  0.381971  0.629244  1
  C  C228  1  0.748514  0.681483  0.597215  1
  C  C229  1  0.248514  0.828942  0.676003  1
  C  C230  1  0.248514  0.125163  0.644188  1
  C  C231  1  0.248514  0.528341  0.706617  1
  C  C232  1  0.748514  0.986911  0.709613  1
  C  C233  1  0.748514  0.276039  0.681618  1
  C  C234  1  0.748514  0.579537  0.651215  1
  C  C235  1  0.248514  0.043347  0.713716  1
  C  C236  1  0.248514  0.333747  0.685132  1
  C  C237  1  0.248514  0.632118  0.653561  1
  C  C238  1  0.748514  0.089556  0.658114  1
  C  C239  1  0.748514  0.488079  0.718926  1
  C  C240  1  0.748514  0.792727  0.687902  1
