# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79096101
_cell_length_b   17.21808742
_cell_length_c   49.52495376
_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   5790.82211602
_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  0.084726  0.851765  0.368647  1
  Fe  Fe2  1  0.091421  0.083351  0.316067  1
  Fe  Fe3  1  0.085404  0.466881  0.342634  1
  Fe  Fe4  1  0.410096  0.124091  0.363005  1
  Fe  Fe5  1  0.405215  0.353850  0.311403  1
  Fe  Fe6  1  0.412944  0.740794  0.336323  1
  Fe  Fe7  1  0.581805  0.948906  0.321267  1
  Fe  Fe8  1  0.582262  0.333011  0.349857  1
  Fe  Fe9  1  0.583001  0.719337  0.374379  1
  Fe  Fe10  1  0.753478  0.826673  0.347125  1
  Fe  Fe11  1  0.749607  0.205976  0.372189  1
  Fe  Fe12  1  0.755935  0.445882  0.319798  1
  Fe  Fe13  1  0.080164  0.106950  0.364786  1
  Fe  Fe14  1  0.054382  0.342909  0.313474  1
  Fe  Fe15  1  0.077499  0.722893  0.337399  1
  Fe  Fe16  1  0.415628  0.861001  0.363669  1
  Fe  Fe17  1  0.440080  0.073500  0.306885  1
  Fe  Fe18  1  0.421611  0.474467  0.336623  1
  Fe  Fe19  1  0.742086  0.078654  0.345823  1
  Fe  Fe20  1  0.742892  0.464375  0.373671  1
  Fe  Fe21  1  0.740678  0.686215  0.322643  1
  Fe  Fe22  1  0.586391  0.969489  0.371109  1
  Fe  Fe23  1  0.559134  0.200858  0.317792  1
  Fe  Fe24  1  0.584570  0.584726  0.345256  1
  Fe  Fe25  1  0.920133  0.932028  0.322233  1
  Fe  Fe26  1  0.907607  0.316057  0.352961  1
  Fe  Fe27  1  0.909707  0.701626  0.375955  1
  Fe  Fe28  1  0.251437  0.865962  0.314965  1
  Fe  Fe29  1  0.247087  0.238414  0.338571  1
  Fe  Fe30  1  0.250221  0.654239  0.371880  1
  Fe  Fe31  1  0.913787  0.960128  0.375634  1
  Fe  Fe32  1  0.902434  0.194259  0.324236  1
  Fe  Fe33  1  0.910634  0.576124  0.350364  1
  Fe  Fe34  1  0.242392  0.978688  0.346196  1
  Fe  Fe35  1  0.242264  0.364633  0.367968  1
  Fe  Fe36  1  0.243475  0.595597  0.328627  1
  Fe  Fe37  1  0.088055  0.007024  0.447590  1
  Fe  Fe38  1  0.086449  0.238950  0.395526  1
  Fe  Fe39  1  0.088064  0.621771  0.421908  1
  Fe  Fe40  1  0.413917  0.279466  0.442482  1
  Fe  Fe41  1  0.412125  0.511534  0.389964  1
  Fe  Fe42  1  0.409530  0.894889  0.415480  1
  Fe  Fe43  1  0.579971  0.102932  0.400971  1
  Fe  Fe44  1  0.582364  0.487996  0.427765  1
  Fe  Fe45  1  0.582166  0.872607  0.453599  1
  Fe  Fe46  1  0.750313  0.976461  0.426439  1
  Fe  Fe47  1  0.752234  0.361792  0.452942  1
  Fe  Fe48  1  0.753955  0.595492  0.398350  1
  Fe  Fe49  1  0.080526  0.261469  0.444404  1
  Fe  Fe50  1  0.082270  0.495123  0.392079  1
  Fe  Fe51  1  0.077463  0.877756  0.417395  1
  Fe  Fe52  1  0.414591  0.016383  0.442813  1
  Fe  Fe53  1  0.412676  0.249467  0.390641  1
  Fe  Fe54  1  0.417552  0.632035  0.417215  1
  Fe  Fe55  1  0.743699  0.231878  0.425509  1
  Fe  Fe56  1  0.745784  0.617729  0.451721  1
  Fe  Fe57  1  0.741943  0.841418  0.398802  1
  Fe  Fe58  1  0.586774  0.124457  0.450098  1
  Fe  Fe59  1  0.586681  0.356080  0.397838  1
  Fe  Fe60  1  0.588592  0.741025  0.424187  1
  Fe  Fe61  1  0.909235  0.086092  0.402658  1
  Fe  Fe62  1  0.913203  0.470176  0.430088  1
  Fe  Fe63  1  0.908946  0.854602  0.455722  1
  Fe  Fe64  1  0.250349  0.006388  0.393861  1
  Fe  Fe65  1  0.252079  0.388525  0.419768  1
  Fe  Fe66  1  0.249780  0.808380  0.450835  1
  Fe  Fe67  1  0.914820  0.114494  0.455237  1
  Fe  Fe68  1  0.913232  0.345834  0.403214  1
  Fe  Fe69  1  0.915527  0.730706  0.429427  1
  Fe  Fe70  1  0.243604  0.132422  0.420265  1
  Fe  Fe71  1  0.245298  0.517995  0.447450  1
  Fe  Fe72  1  0.245352  0.748346  0.407278  1
  Fe  Fe73  1  0.089716  0.162016  0.526974  1
  Fe  Fe74  1  0.088524  0.393271  0.474906  1
  Fe  Fe75  1  0.090867  0.776300  0.501258  1
  Fe  Fe76  1  0.413873  0.433473  0.521754  1
  Fe  Fe77  1  0.413200  0.664481  0.469103  1
  Fe  Fe78  1  0.414626  0.047812  0.495505  1
  Fe  Fe79  1  0.580700  0.256263  0.480609  1
  Fe  Fe80  1  0.581681  0.641992  0.506931  1
  Fe  Fe81  1  0.582369  0.024269  0.533542  1
  Fe  Fe82  1  0.752842  0.129008  0.505333  1
  Fe  Fe83  1  0.753084  0.516745  0.532289  1
  Fe  Fe84  1  0.753546  0.740892  0.475754  1
  Fe  Fe85  1  0.080698  0.415761  0.523740  1
  Fe  Fe86  1  0.082371  0.647756  0.470807  1
  Fe  Fe87  1  0.081682  0.030034  0.497417  1
  Fe  Fe88  1  0.415780  0.171518  0.521978  1
  Fe  Fe89  1  0.415389  0.403066  0.469788  1
  Fe  Fe90  1  0.418700  0.787116  0.496307  1
  Fe  Fe91  1  0.744957  0.385845  0.505101  1
  Fe  Fe92  1  0.748271  0.769596  0.519793  1
  Fe  Fe93  1  0.744575  0.997226  0.477777  1
  Fe  Fe94  1  0.588524  0.278753  0.529442  1
  Fe  Fe95  1  0.589718  0.510009  0.477375  1
  Fe  Fe96  1  0.590869  0.895725  0.503090  1
  Fe  Fe97  1  0.913873  0.238551  0.482595  1
  Fe  Fe98  1  0.914627  0.624214  0.508844  1
  Fe  Fe99  1  0.913200  0.007544  0.535245  1
  Fe  Fe100  1  0.253070  0.155280  0.472060  1
  Fe  Fe101  1  0.252853  0.543018  0.499016  1
  Fe  Fe102  1  0.253545  0.931133  0.528594  1
  Fe  Fe103  1  0.915390  0.268959  0.534561  1
  Fe  Fe104  1  0.915777  0.500507  0.482370  1
  Fe  Fe105  1  0.918698  0.884909  0.508042  1
  Fe  Fe106  1  0.244957  0.286180  0.499248  1
  Fe  Fe107  1  0.244576  0.674799  0.526571  1
  Fe  Fe108  1  0.248272  0.902431  0.484555  1
  Fe  Fe109  1  0.086680  0.315944  0.606510  1
  Fe  Fe110  1  0.086776  0.547569  0.554251  1
  Fe  Fe111  1  0.088592  0.931001  0.580162  1
  Fe  Fe112  1  0.409236  0.585933  0.601690  1
  Fe  Fe113  1  0.408947  0.817424  0.548627  1
  Fe  Fe114  1  0.413207  0.201848  0.574259  1
  Fe  Fe115  1  0.580524  0.410556  0.559945  1
  Fe  Fe116  1  0.577463  0.794270  0.586953  1
  Fe  Fe117  1  0.582270  0.176902  0.612270  1
  Fe  Fe118  1  0.752079  0.283500  0.584580  1
  Fe  Fe119  1  0.750348  0.665637  0.610487  1
  Fe  Fe120  1  0.749779  0.863646  0.553513  1
  Fe  Fe121  1  0.079970  0.569094  0.603377  1
  Fe  Fe122  1  0.082167  0.799418  0.550750  1
  Fe  Fe123  1  0.082364  0.184030  0.576583  1
  Fe  Fe124  1  0.413232  0.326192  0.601134  1
  Fe  Fe125  1  0.414819  0.557531  0.549111  1
  Fe  Fe126  1  0.415527  0.941319  0.574921  1
  Fe  Fe127  1  0.743600  0.539604  0.584083  1
  Fe  Fe128  1  0.745353  0.923680  0.597070  1
  Fe  Fe129  1  0.745306  0.154030  0.556898  1
  Fe  Fe130  1  0.586447  0.433075  0.608823  1
  Fe  Fe131  1  0.588056  0.665001  0.556759  1
  Fe  Fe132  1  0.588064  0.050255  0.582441  1
  Fe  Fe133  1  0.913918  0.392559  0.561866  1
  Fe  Fe134  1  0.909531  0.777137  0.588868  1
  Fe  Fe135  1  0.912126  0.160492  0.614384  1
  Fe  Fe136  1  0.252235  0.310233  0.551407  1
  Fe  Fe137  1  0.250312  0.695564  0.577910  1
  Fe  Fe138  1  0.253955  0.076533  0.605998  1
  Fe  Fe139  1  0.912672  0.422560  0.613708  1
  Fe  Fe140  1  0.914590  0.655642  0.561535  1
  Fe  Fe141  1  0.917553  0.039990  0.587133  1
  Fe  Fe142  1  0.243694  0.440147  0.578840  1
  Fe  Fe143  1  0.241943  0.830607  0.605547  1
  Fe  Fe144  1  0.245780  0.054296  0.552627  1
  Fe  Fe145  1  0.059133  0.471167  0.686557  1
  Fe  Fe146  1  0.086392  0.702535  0.633240  1
  Fe  Fe147  1  0.084569  0.087300  0.659093  1
  Fe  Fe148  1  0.420134  0.739997  0.682115  1
  Fe  Fe149  1  0.409706  0.970399  0.628394  1
  Fe  Fe150  1  0.407606  0.355969  0.651387  1
  Fe  Fe151  1  0.580164  0.565076  0.639563  1
  Fe  Fe152  1  0.577499  0.949132  0.666950  1
  Fe  Fe153  1  0.554377  0.329116  0.690875  1
  Fe  Fe154  1  0.747086  0.433610  0.665777  1
  Fe  Fe155  1  0.751437  0.806063  0.689384  1
  Fe  Fe156  1  0.750221  0.017787  0.632468  1
  Fe  Fe157  1  0.081806  0.723120  0.683081  1
  Fe  Fe158  1  0.083001  0.952688  0.629970  1
  Fe  Fe159  1  0.082260  0.339014  0.654491  1
  Fe  Fe160  1  0.402434  0.477766  0.680112  1
  Fe  Fe161  1  0.413786  0.711896  0.628714  1
  Fe  Fe162  1  0.410635  0.095901  0.653984  1
  Fe  Fe163  1  0.742392  0.693337  0.658153  1
  Fe  Fe164  1  0.743475  0.076428  0.675722  1
  Fe  Fe165  1  0.742269  0.307392  0.636380  1
  Fe  Fe166  1  0.591421  0.588674  0.688281  1
  Fe  Fe167  1  0.584727  0.820260  0.635702  1
  Fe  Fe168  1  0.585402  0.205145  0.661715  1
  Fe  Fe169  1  0.910095  0.547935  0.641344  1
  Fe  Fe170  1  0.912943  0.931231  0.668025  1
  Fe  Fe171  1  0.905211  0.318175  0.692945  1
  Fe  Fe172  1  0.249606  0.466050  0.632160  1
  Fe  Fe173  1  0.253478  0.845353  0.657223  1
  Fe  Fe174  1  0.255935  0.226143  0.684551  1
  Fe  Fe175  1  0.940081  0.598525  0.697463  1
  Fe  Fe176  1  0.915627  0.811025  0.640680  1
  Fe  Fe177  1  0.921610  0.197559  0.667725  1
  Fe  Fe178  1  0.242086  0.593371  0.658526  1
  Fe  Fe179  1  0.240678  0.985810  0.681705  1
  Fe  Fe180  1  0.242895  0.207651  0.630677  1
  C  C181  1  0.980632  0.020575  0.344320  1
  C  C182  1  0.983366  0.407332  0.372301  1
  C  C183  1  0.986626  0.632260  0.318495  1
  C  C184  1  0.013325  0.830360  0.331860  1
  C  C185  1  0.015107  0.214359  0.359127  1
  C  C186  1  0.018267  0.451135  0.305354  1
  C  C187  1  0.511828  0.842384  0.327730  1
  C  C188  1  0.502713  0.226814  0.354713  1
  C  C189  1  0.505389  0.613650  0.380907  1
  C  C190  1  0.485608  0.033988  0.342621  1
  C  C191  1  0.484389  0.421025  0.369572  1
  C  C192  1  0.478195  0.647886  0.316796  1
  C  C193  1  0.983981  0.174563  0.423935  1
  C  C194  1  0.984767  0.559916  0.450912  1
  C  C195  1  0.990239  0.787952  0.397729  1
  C  C196  1  0.007087  0.984350  0.411284  1
  C  C197  1  0.013115  0.368649  0.438642  1
  C  C198  1  0.019271  0.602063  0.385025  1
  C  C199  1  0.513229  0.995895  0.407133  1
  C  C200  1  0.512354  0.381356  0.434122  1
  C  C201  1  0.503758  0.766929  0.459981  1
  C  C202  1  0.484574  0.189300  0.421795  1
  C  C203  1  0.488062  0.574063  0.448830  1
  C  C204  1  0.477359  0.802777  0.395683  1
  C  C205  1  0.985687  0.328672  0.503229  1
  C  C206  1  0.981061  0.714334  0.529808  1
  C  C207  1  0.991615  0.943010  0.476480  1
  C  C208  1  0.012603  0.136626  0.490828  1
  C  C209  1  0.014022  0.522988  0.517912  1
  C  C210  1  0.021522  0.755232  0.464382  1
  C  C211  1  0.514036  0.149036  0.486437  1
  C  C212  1  0.512588  0.535401  0.513519  1
  C  C213  1  0.521526  0.916793  0.539967  1
  C  C214  1  0.485689  0.343353  0.501120  1
  C  C215  1  0.491615  0.729015  0.527869  1
  C  C216  1  0.481060  0.957691  0.474541  1
  C  C217  1  0.984579  0.482725  0.582553  1
  C  C218  1  0.977359  0.869248  0.608665  1
  C  C219  1  0.988060  0.097963  0.555518  1
  C  C220  1  0.012353  0.290669  0.570227  1
  C  C221  1  0.013229  0.676130  0.597216  1
  C  C222  1  0.003757  0.905096  0.544367  1
  C  C223  1  0.513112  0.303376  0.565706  1
  C  C224  1  0.507088  0.687675  0.593065  1
  C  C225  1  0.519271  0.069962  0.619323  1
  C  C226  1  0.483985  0.497463  0.580414  1
  C  C227  1  0.490239  0.884074  0.606620  1
  C  C228  1  0.484767  0.112110  0.553436  1
  C  C229  1  0.985608  0.638037  0.661728  1
  C  C230  1  0.978195  0.024139  0.687552  1
  C  C231  1  0.984384  0.251001  0.634776  1
  C  C232  1  0.002713  0.445211  0.649635  1
  C  C233  1  0.011828  0.829641  0.676619  1
  C  C234  1  0.005390  0.058375  0.623442  1
  C  C235  1  0.515107  0.457666  0.645221  1
  C  C236  1  0.513326  0.841665  0.672488  1
  C  C237  1  0.518266  0.220890  0.698995  1
  C  C238  1  0.480631  0.651450  0.660028  1
  C  C239  1  0.486626  0.039765  0.685853  1
  C  C240  1  0.483359  0.264692  0.632048  1
