# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80687059
_cell_length_b   16.04676745
_cell_length_c   48.60382927
_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   5308.9121532
_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  0.077863  0.343848  0.320076  1
  Fe  Fe2  1  0.081170  0.031380  0.291828  1
  Fe  Fe3  1  0.075818  0.658339  0.349490  1
  Fe  Fe4  1  0.427087  0.178930  0.318038  1
  Fe  Fe5  1  0.410681  0.894924  0.289227  1
  Fe  Fe6  1  0.426893  0.496103  0.343545  1
  Fe  Fe7  1  0.577576  0.268450  0.354726  1
  Fe  Fe8  1  0.582519  0.950602  0.325247  1
  Fe  Fe9  1  0.573714  0.665852  0.292077  1
  Fe  Fe10  1  0.757575  0.268378  0.311850  1
  Fe  Fe11  1  0.754094  0.980551  0.277978  1
  Fe  Fe12  1  0.755303  0.590585  0.336047  1
  Fe  Fe13  1  0.080315  0.163292  0.323838  1
  Fe  Fe14  1  0.078583  0.879311  0.294102  1
  Fe  Fe15  1  0.081499  0.480644  0.348888  1
  Fe  Fe16  1  0.420924  0.338396  0.314298  1
  Fe  Fe17  1  0.428682  0.063453  0.283261  1
  Fe  Fe18  1  0.412476  0.653580  0.342044  1
  Fe  Fe19  1  0.744034  0.096605  0.312968  1
  Fe  Fe20  1  0.737825  0.829317  0.292940  1
  Fe  Fe21  1  0.742992  0.421857  0.343663  1
  Fe  Fe22  1  0.577965  0.088086  0.358243  1
  Fe  Fe23  1  0.577562  0.766846  0.328071  1
  Fe  Fe24  1  0.562276  0.474990  0.295047  1
  Fe  Fe25  1  0.925370  0.254248  0.360688  1
  Fe  Fe26  1  0.920993  0.935206  0.330867  1
  Fe  Fe27  1  0.923121  0.650182  0.297931  1
  Fe  Fe28  1  0.259244  0.234456  0.277902  1
  Fe  Fe29  1  0.255522  0.856447  0.337860  1
  Fe  Fe30  1  0.252752  0.563450  0.301819  1
  Fe  Fe31  1  0.914900  0.159981  0.275253  1
  Fe  Fe32  1  0.912958  0.769463  0.334137  1
  Fe  Fe33  1  0.914840  0.479346  0.302735  1
  Fe  Fe34  1  0.243317  0.408108  0.278817  1
  Fe  Fe35  1  0.243352  0.011854  0.335245  1
  Fe  Fe36  1  0.240819  0.731510  0.304457  1
  Fe  Fe37  1  0.074388  0.270975  0.411956  1
  Fe  Fe38  1  0.072203  0.949793  0.380752  1
  Fe  Fe39  1  0.076956  0.557927  0.440469  1
  Fe  Fe40  1  0.427280  0.100195  0.406762  1
  Fe  Fe41  1  0.421892  0.780475  0.375816  1
  Fe  Fe42  1  0.420109  0.409102  0.437662  1
  Fe  Fe43  1  0.580598  0.181631  0.445381  1
  Fe  Fe44  1  0.575401  0.871415  0.415125  1
  Fe  Fe45  1  0.588884  0.553996  0.379414  1
  Fe  Fe46  1  0.757724  0.199834  0.401073  1
  Fe  Fe47  1  0.754060  0.870910  0.372977  1
  Fe  Fe48  1  0.757425  0.500040  0.426908  1
  Fe  Fe49  1  0.076364  0.087249  0.412732  1
  Fe  Fe50  1  0.082565  0.770423  0.383293  1
  Fe  Fe51  1  0.082866  0.394973  0.443465  1
  Fe  Fe52  1  0.415688  0.266444  0.405330  1
  Fe  Fe53  1  0.414346  0.947991  0.373723  1
  Fe  Fe54  1  0.410816  0.558702  0.433840  1
  Fe  Fe55  1  0.738806  0.020643  0.402117  1
  Fe  Fe56  1  0.736913  0.703090  0.372244  1
  Fe  Fe57  1  0.740290  0.333423  0.436717  1
  Fe  Fe58  1  0.573241  0.999048  0.447277  1
  Fe  Fe59  1  0.573748  0.680543  0.417102  1
  Fe  Fe60  1  0.577344  0.380325  0.387517  1
  Fe  Fe61  1  0.924847  0.167377  0.451335  1
  Fe  Fe62  1  0.924040  0.858827  0.421127  1
  Fe  Fe63  1  0.919190  0.542578  0.385781  1
  Fe  Fe64  1  0.256693  0.165308  0.367107  1
  Fe  Fe65  1  0.255142  0.769933  0.425093  1
  Fe  Fe66  1  0.252900  0.485531  0.393289  1
  Fe  Fe67  1  0.923921  0.090558  0.364765  1
  Fe  Fe68  1  0.916765  0.686657  0.424136  1
  Fe  Fe69  1  0.905791  0.380255  0.394102  1
  Fe  Fe70  1  0.244099  0.337350  0.366119  1
  Fe  Fe71  1  0.239069  0.938400  0.425810  1
  Fe  Fe72  1  0.239642  0.634706  0.399317  1
  Fe  Fe73  1  0.072093  0.178546  0.502006  1
  Fe  Fe74  1  0.072507  0.869682  0.469717  1
  Fe  Fe75  1  0.075305  0.489210  0.533296  1
  Fe  Fe76  1  0.424717  0.010559  0.496029  1
  Fe  Fe77  1  0.425898  0.698988  0.465310  1
  Fe  Fe78  1  0.419633  0.321118  0.528334  1
  Fe  Fe79  1  0.577706  0.092940  0.535045  1
  Fe  Fe80  1  0.578044  0.781976  0.503083  1
  Fe  Fe81  1  0.587339  0.471862  0.471863  1
  Fe  Fe82  1  0.755693  0.101780  0.491716  1
  Fe  Fe83  1  0.754960  0.787930  0.460254  1
  Fe  Fe84  1  0.753760  0.424766  0.521596  1
  Fe  Fe85  1  0.077611  0.996683  0.502171  1
  Fe  Fe86  1  0.081300  0.687219  0.471495  1
  Fe  Fe87  1  0.073330  0.308680  0.534230  1
  Fe  Fe88  1  0.414854  0.176667  0.494794  1
  Fe  Fe89  1  0.419069  0.864853  0.462089  1
  Fe  Fe90  1  0.414636  0.482651  0.527155  1
  Fe  Fe91  1  0.739161  0.931764  0.491485  1
  Fe  Fe92  1  0.740268  0.623791  0.462552  1
  Fe  Fe93  1  0.737839  0.242973  0.524257  1
  Fe  Fe94  1  0.571214  0.906704  0.536635  1
  Fe  Fe95  1  0.575822  0.597235  0.508200  1
  Fe  Fe96  1  0.577222  0.305566  0.479661  1
  Fe  Fe97  1  0.924794  0.079439  0.541029  1
  Fe  Fe98  1  0.921423  0.768504  0.509227  1
  Fe  Fe99  1  0.920496  0.459809  0.477972  1
  Fe  Fe100  1  0.255570  0.081552  0.456515  1
  Fe  Fe101  1  0.253739  0.688470  0.514483  1
  Fe  Fe102  1  0.252111  0.392017  0.488008  1
  Fe  Fe103  1  0.913551  1.000462  0.454611  1
  Fe  Fe104  1  0.909201  0.599051  0.514605  1
  Fe  Fe105  1  0.915550  0.308931  0.486623  1
  Fe  Fe106  1  0.242285  0.248393  0.458794  1
  Fe  Fe107  1  0.239193  0.850175  0.515130  1
  Fe  Fe108  1  0.241031  0.552790  0.489150  1
  Fe  Fe109  1  0.072732  0.089060  0.590589  1
  Fe  Fe110  1  0.070446  0.781107  0.560046  1
  Fe  Fe111  1  0.070668  0.402127  0.625013  1
  Fe  Fe112  1  0.424481  0.918914  0.584693  1
  Fe  Fe113  1  0.419281  0.629354  0.559104  1
  Fe  Fe114  1  0.420596  0.235124  0.617237  1
  Fe  Fe115  1  0.580119  0.006898  0.622457  1
  Fe  Fe116  1  0.578406  0.691140  0.594301  1
  Fe  Fe117  1  0.583344  0.402408  0.565563  1
  Fe  Fe118  1  0.755875  0.013303  0.580292  1
  Fe  Fe119  1  0.754869  0.706065  0.549712  1
  Fe  Fe120  1  0.752456  0.335526  0.612032  1
  Fe  Fe121  1  0.074103  0.905730  0.590968  1
  Fe  Fe122  1  0.082951  0.616863  0.565798  1
  Fe  Fe123  1  0.079015  0.222626  0.623423  1
  Fe  Fe124  1  0.417436  0.086724  0.583493  1
  Fe  Fe125  1  0.411366  0.781775  0.552342  1
  Fe  Fe126  1  0.411599  0.397730  0.617620  1
  Fe  Fe127  1  0.738321  0.841904  0.581855  1
  Fe  Fe128  1  0.738931  0.553776  0.558572  1
  Fe  Fe129  1  0.737191  0.161149  0.613812  1
  Fe  Fe130  1  0.569994  0.825383  0.626739  1
  Fe  Fe131  1  0.577083  0.512938  0.601332  1
  Fe  Fe132  1  0.572684  0.223876  0.568859  1
  Fe  Fe133  1  0.913012  0.995025  0.627843  1
  Fe  Fe134  1  0.922711  0.677979  0.601020  1
  Fe  Fe135  1  0.920326  0.389058  0.571689  1
  Fe  Fe136  1  0.255193  0.992435  0.545209  1
  Fe  Fe137  1  0.253629  0.606854  0.609531  1
  Fe  Fe138  1  0.250913  0.305368  0.577869  1
  Fe  Fe139  1  0.912788  0.908651  0.544264  1
  Fe  Fe140  1  0.909386  0.513518  0.608312  1
  Fe  Fe141  1  0.914391  0.227715  0.575907  1
  Fe  Fe142  1  0.238306  0.160182  0.547646  1
  Fe  Fe143  1  0.237632  0.758351  0.604804  1
  Fe  Fe144  1  0.241550  0.472824  0.581663  1
  Fe  Fe145  1  0.065661  0.006454  0.681626  1
  Fe  Fe146  1  0.071405  0.699630  0.652142  1
  Fe  Fe147  1  0.058200  0.295907  0.712825  1
  Fe  Fe148  1  0.412729  0.849139  0.676582  1
  Fe  Fe149  1  0.421705  0.534029  0.649553  1
  Fe  Fe150  1  0.420259  0.134856  0.705707  1
  Fe  Fe151  1  0.573919  0.907371  0.712288  1
  Fe  Fe152  1  0.574007  0.622136  0.686810  1
  Fe  Fe153  1  0.581107  0.306949  0.655971  1
  Fe  Fe154  1  0.749797  0.939814  0.668335  1
  Fe  Fe155  1  0.753416  0.621933  0.644416  1
  Fe  Fe156  1  0.751365  0.215573  0.702457  1
  Fe  Fe157  1  0.078663  0.832087  0.680486  1
  Fe  Fe158  1  0.074681  0.520824  0.656561  1
  Fe  Fe159  1  0.071516  0.122061  0.714455  1
  Fe  Fe160  1  0.408663  1.004163  0.673481  1
  Fe  Fe161  1  0.416426  0.698703  0.645252  1
  Fe  Fe162  1  0.412054  0.294684  0.705524  1
  Fe  Fe163  1  0.741069  0.772609  0.674820  1
  Fe  Fe164  1  0.736070  0.455552  0.647870  1
  Fe  Fe165  1  0.729435  0.055604  0.703854  1
  Fe  Fe166  1  0.577259  0.757426  0.718261  1
  Fe  Fe167  1  0.567537  0.436807  0.692355  1
  Fe  Fe168  1  0.571881  0.118540  0.657948  1
  Fe  Fe169  1  0.903748  0.894781  0.717139  1
  Fe  Fe170  1  0.921194  0.606337  0.692697  1
  Fe  Fe171  1  0.926574  0.291966  0.662699  1
  Fe  Fe172  1  0.248634  0.908732  0.634038  1
  Fe  Fe173  1  0.253460  0.521515  0.699516  1
  Fe  Fe174  1  0.252726  0.211467  0.667038  1
  Fe  Fe175  1  0.913319  0.828368  0.633959  1
  Fe  Fe176  1  0.915855  0.442025  0.699327  1
  Fe  Fe177  1  0.906454  0.117895  0.665203  1
  Fe  Fe178  1  0.238254  0.078004  0.636689  1
  Fe  Fe179  1  0.241640  0.689022  0.697511  1
  Fe  Fe180  1  0.236691  0.371425  0.670632  1
  C  C181  1  0.982237  0.370743  0.356199  1
  C  C182  1  0.982027  0.051836  0.328239  1
  C  C183  1  0.978677  0.767388  0.295713  1
  C  C184  1  0.016936  0.248761  0.297615  1
  C  C185  1  0.011921  0.856040  0.357662  1
  C  C186  1  0.019662  0.569968  0.324001  1
  C  C187  1  0.523467  0.253812  0.290276  1
  C  C188  1  0.522314  0.862342  0.350605  1
  C  C189  1  0.514636  0.574173  0.316148  1
  C  C190  1  0.481647  0.062075  0.322085  1
  C  C191  1  0.481773  0.779109  0.291100  1
  C  C192  1  0.482220  0.380418  0.350304  1
  C  C193  1  0.982170  0.284411  0.449078  1
  C  C194  1  0.978048  0.975725  0.417017  1
  C  C195  1  0.978907  0.659530  0.386637  1
  C  C196  1  0.019758  0.178074  0.388198  1
  C  C197  1  0.017918  0.775795  0.446421  1
  C  C198  1  0.016911  0.471378  0.414469  1
  C  C199  1  0.517964  0.182613  0.381009  1
  C  C200  1  0.519473  0.778231  0.438692  1
  C  C201  1  0.513730  0.478624  0.408242  1
  C  C202  1  0.477394  0.982865  0.410486  1
  C  C203  1  0.476584  0.663788  0.380391  1
  C  C204  1  0.478255  0.292994  0.442876  1
  C  C205  1  0.977101  0.196911  0.538738  1
  C  C206  1  0.976571  0.885644  0.506523  1
  C  C207  1  0.978595  0.576931  0.476996  1
  C  C208  1  0.017429  0.087119  0.477668  1
  C  C209  1  0.016134  0.689421  0.535791  1
  C  C210  1  0.014183  0.397907  0.509181  1
  C  C211  1  0.518313  0.093026  0.470511  1
  C  C212  1  0.515522  0.695704  0.529058  1
  C  C213  1  0.515303  0.400740  0.502003  1
  C  C214  1  0.477900  0.893439  0.499580  1
  C  C215  1  0.482128  0.582962  0.471209  1
  C  C216  1  0.476539  0.204430  0.532256  1
  C  C217  1  0.976314  0.111632  0.626991  1
  C  C218  1  0.974769  0.795063  0.596965  1
  C  C219  1  0.982763  0.505710  0.570249  1
  C  C220  1  0.017876  0.996893  0.566553  1
  C  C221  1  0.011986  0.604429  0.629650  1
  C  C222  1  0.015173  0.313889  0.599445  1
  C  C223  1  0.517856  1.001991  0.559360  1
  C  C224  1  0.519844  0.611036  0.622538  1
  C  C225  1  0.513452  0.317998  0.591823  1
  C  C226  1  0.478213  0.802459  0.590129  1
  C  C227  1  0.476715  0.513218  0.564382  1
  C  C228  1  0.478038  0.118357  0.620659  1
  C  C229  1  0.969085  0.011198  0.718764  1
  C  C230  1  0.978234  0.722962  0.688669  1
  C  C231  1  0.976146  0.409878  0.662195  1
  C  C232  1  0.012221  0.920003  0.655319  1
  C  C233  1  0.017284  0.532808  0.720856  1
  C  C234  1  0.011802  0.206009  0.687532  1
  C  C235  1  0.509790  0.922233  0.648381  1
  C  C236  1  0.516204  0.536293  0.713155  1
  C  C237  1  0.519296  0.215471  0.679963  1
  C  C238  1  0.478833  0.733931  0.682023  1
  C  C239  1  0.473868  0.417748  0.655602  1
  C  C240  1  0.467274  0.018245  0.711873  1
