# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80745084
_cell_length_b   18.92030106
_cell_length_c   52.23004857
_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   4750.76255261
_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  0.191123  0.058177  0.279908  1
  Fe  Fe2  1  0.187814  0.891709  0.341750  1
  Fe  Fe3  1  0.175350  0.467955  0.308396  1
  Fe  Fe4  1  0.663466  0.244723  0.301420  1
  Fe  Fe5  1  0.675090  0.073640  0.362507  1
  Fe  Fe6  1  0.666728  0.658038  0.332247  1
  Fe  Fe7  1  0.310293  0.391214  0.341722  1
  Fe  Fe8  1  0.321413  0.968052  0.308370  1
  Fe  Fe9  1  0.305432  0.558046  0.279907  1
  Fe  Fe10  1  0.819908  0.573451  0.362538  1
  Fe  Fe11  1  0.828939  0.158257  0.332138  1
  Fe  Fe12  1  0.832919  0.744565  0.301479  1
  Fe  Fe13  1  0.651078  0.292051  0.343570  1
  Fe  Fe14  1  0.664073  0.876164  0.314073  1
  Fe  Fe15  1  0.653574  0.461093  0.285273  1
  Fe  Fe16  1  0.151755  0.255049  0.329896  1
  Fe  Fe17  1  0.156727  0.840908  0.301364  1
  Fe  Fe18  1  0.146008  0.672240  0.359475  1
  Fe  Fe19  1  0.849927  0.459733  0.345512  1
  Fe  Fe20  1  0.833277  0.045382  0.318067  1
  Fe  Fe21  1  0.803441  0.629663  0.287032  1
  Fe  Fe22  1  0.340581  0.503971  0.358327  1
  Fe  Fe23  1  0.325024  0.089281  0.327567  1
  Fe  Fe24  1  0.287848  0.679178  0.293835  1
  Fe  Fe25  1  0.339693  0.340982  0.301310  1
  Fe  Fe26  1  0.349519  0.172288  0.359365  1
  Fe  Fe27  1  0.344203  0.754949  0.329983  1
  Fe  Fe28  1  0.833369  0.376167  0.314187  1
  Fe  Fe29  1  0.842782  0.961397  0.285300  1
  Fe  Fe30  1  0.846647  0.791964  0.343643  1
  Fe  Fe31  1  0.208457  0.179363  0.293708  1
  Fe  Fe32  1  0.154187  0.004577  0.358350  1
  Fe  Fe33  1  0.169616  0.588967  0.327578  1
  Fe  Fe34  1  0.693240  0.129930  0.286978  1
  Fe  Fe35  1  0.646456  0.959887  0.345460  1
  Fe  Fe36  1  0.663358  0.545280  0.318001  1
  Fe  Fe37  1  0.178883  0.304053  0.370110  1
  Fe  Fe38  1  0.173599  0.135322  0.429861  1
  Fe  Fe39  1  0.178329  0.719714  0.399702  1
  Fe  Fe40  1  0.679060  0.489040  0.392405  1
  Fe  Fe41  1  0.670488  0.317799  0.452367  1
  Fe  Fe42  1  0.678027  0.903971  0.422197  1
  Fe  Fe43  1  0.322511  0.635212  0.429880  1
  Fe  Fe44  1  0.317883  0.219562  0.399585  1
  Fe  Fe45  1  0.320433  0.804088  0.370127  1
  Fe  Fe46  1  0.826795  0.817849  0.452381  1
  Fe  Fe47  1  0.818468  0.404013  0.422236  1
  Fe  Fe48  1  0.816883  0.989264  0.392456  1
  Fe  Fe49  1  0.660006  0.534950  0.433039  1
  Fe  Fe50  1  0.652577  0.121338  0.403088  1
  Fe  Fe51  1  0.657278  0.706986  0.373520  1
  Fe  Fe52  1  0.153471  0.502354  0.418945  1
  Fe  Fe53  1  0.154175  0.087428  0.390242  1
  Fe  Fe54  1  0.168110  0.918545  0.448065  1
  Fe  Fe55  1  0.837088  0.706329  0.434243  1
  Fe  Fe56  1  0.834986  0.291584  0.404655  1
  Fe  Fe57  1  0.838841  0.876658  0.374997  1
  Fe  Fe58  1  0.330821  0.746828  0.446651  1
  Fe  Fe59  1  0.335309  0.332573  0.416650  1
  Fe  Fe60  1  0.345156  0.916842  0.387122  1
  Fe  Fe61  1  0.342144  0.587381  0.390223  1
  Fe  Fe62  1  0.329105  0.418404  0.448086  1
  Fe  Fe63  1  0.343290  1.002413  0.418926  1
  Fe  Fe64  1  0.842906  0.621297  0.403094  1
  Fe  Fe65  1  0.834190  0.207692  0.373612  1
  Fe  Fe66  1  0.836088  0.035065  0.433055  1
  Fe  Fe67  1  0.150437  0.416922  0.387220  1
  Fe  Fe68  1  0.165976  0.246845  0.446600  1
  Fe  Fe69  1  0.161637  0.832848  0.416783  1
  Fe  Fe70  1  0.657842  0.376107  0.375027  1
  Fe  Fe71  1  0.659470  0.206398  0.434216  1
  Fe  Fe72  1  0.661891  0.791474  0.404612  1
  Fe  Fe73  1  0.167734  0.547424  0.459340  1
  Fe  Fe74  1  0.164806  0.371348  0.519244  1
  Fe  Fe75  1  0.165938  0.959774  0.489194  1
  Fe  Fe76  1  0.664817  0.730270  0.482708  1
  Fe  Fe77  1  0.667739  0.554195  0.542612  1
  Fe  Fe78  1  0.665928  0.141842  0.512759  1
  Fe  Fe79  1  0.331862  0.871314  0.519260  1
  Fe  Fe80  1  0.330508  0.459771  0.489193  1
  Fe  Fe81  1  0.328852  0.047419  0.459348  1
  Fe  Fe82  1  0.828848  0.054197  0.542605  1
  Fe  Fe83  1  0.830506  0.641848  0.512759  1
  Fe  Fe84  1  0.831877  0.230304  0.482692  1
  Fe  Fe85  1  0.677641  0.769134  0.524358  1
  Fe  Fe86  1  0.677622  0.356947  0.494064  1
  Fe  Fe87  1  0.673450  0.945875  0.463465  1
  Fe  Fe88  1  0.177616  0.744670  0.507889  1
  Fe  Fe89  1  0.177660  0.332489  0.477593  1
  Fe  Fe90  1  0.173441  0.155742  0.538489  1
  Fe  Fe91  1  0.834239  0.943045  0.524772  1
  Fe  Fe92  1  0.838267  0.531609  0.494405  1
  Fe  Fe93  1  0.842477  0.119895  0.464347  1
  Fe  Fe94  1  0.342480  0.981721  0.537607  1
  Fe  Fe95  1  0.338269  0.570010  0.507547  1
  Fe  Fe96  1  0.334223  0.158573  0.477180  1
  Fe  Fe97  1  0.318838  0.832499  0.477591  1
  Fe  Fe98  1  0.323506  0.655669  0.538505  1
  Fe  Fe99  1  0.318990  0.244719  0.507865  1
  Fe  Fe100  1  0.819007  0.856901  0.494088  1
  Fe  Fe101  1  0.823488  0.445949  0.463447  1
  Fe  Fe102  1  0.818817  0.269116  0.524363  1
  Fe  Fe103  1  0.162133  0.658483  0.477177  1
  Fe  Fe104  1  0.153889  0.481734  0.537605  1
  Fe  Fe105  1  0.158274  0.070029  0.507545  1
  Fe  Fe106  1  0.653889  0.619886  0.464346  1
  Fe  Fe107  1  0.662138  0.443135  0.524776  1
  Fe  Fe108  1  0.658273  0.031588  0.494409  1
  Fe  Fe109  1  0.170506  0.783820  0.549585  1
  Fe  Fe110  1  0.179099  0.612577  0.609549  1
  Fe  Fe111  1  0.178036  0.197648  0.579756  1
  Fe  Fe112  1  0.673606  0.966298  0.572093  1
  Fe  Fe113  1  0.678878  0.797564  0.631841  1
  Fe  Fe114  1  0.678325  0.381904  0.602249  1
  Fe  Fe115  1  0.316897  0.112361  0.609498  1
  Fe  Fe116  1  0.318480  0.697612  0.579715  1
  Fe  Fe117  1  0.326791  0.283769  0.549571  1
  Fe  Fe118  1  0.820437  0.297530  0.631825  1
  Fe  Fe119  1  0.817869  0.882056  0.602366  1
  Fe  Fe120  1  0.822510  0.466411  0.572072  1
  Fe  Fe121  1  0.654163  0.014196  0.611711  1
  Fe  Fe122  1  0.653461  0.599271  0.583005  1
  Fe  Fe123  1  0.668125  0.183070  0.553888  1
  Fe  Fe124  1  0.152561  0.980281  0.598865  1
  Fe  Fe125  1  0.160001  0.566671  0.568913  1
  Fe  Fe126  1  0.157273  0.394634  0.628433  1
  Fe  Fe127  1  0.845178  0.184780  0.614828  1
  Fe  Fe128  1  0.835340  0.769048  0.585300  1
  Fe  Fe129  1  0.830807  0.354791  0.555303  1
  Fe  Fe130  1  0.338855  0.224962  0.626955  1
  Fe  Fe131  1  0.334979  0.810038  0.597297  1
  Fe  Fe132  1  0.337078  0.395294  0.567709  1
  Fe  Fe133  1  0.336102  0.066550  0.568900  1
  Fe  Fe134  1  0.334188  0.893927  0.628341  1
  Fe  Fe135  1  0.342908  0.480324  0.598858  1
  Fe  Fe136  1  0.843291  0.099205  0.583026  1
  Fe  Fe137  1  0.829144  0.683223  0.553865  1
  Fe  Fe138  1  0.842149  0.514243  0.611730  1
  Fe  Fe139  1  0.159461  0.895220  0.567737  1
  Fe  Fe140  1  0.157823  0.725513  0.626925  1
  Fe  Fe141  1  0.161896  0.310148  0.597341  1
  Fe  Fe142  1  0.665951  0.854779  0.555351  1
  Fe  Fe143  1  0.650434  0.684702  0.614730  1
  Fe  Fe144  1  0.661619  0.268773  0.585168  1
  Fe  Fe145  1  0.175092  0.027983  0.639447  1
  Fe  Fe146  1  0.163454  0.856897  0.700530  1
  Fe  Fe147  1  0.166741  0.443583  0.669705  1
  Fe  Fe148  1  0.687816  0.209897  0.660199  1
  Fe  Fe149  1  0.691137  0.043444  0.722047  1
  Fe  Fe150  1  0.675335  0.633664  0.693556  1
  Fe  Fe151  1  0.332925  0.357052  0.700471  1
  Fe  Fe152  1  0.328923  0.943359  0.669811  1
  Fe  Fe153  1  0.319932  0.528173  0.639413  1
  Fe  Fe154  1  0.805428  0.543570  0.722046  1
  Fe  Fe155  1  0.821425  0.133571  0.693585  1
  Fe  Fe156  1  0.810289  0.710407  0.660230  1
  Fe  Fe157  1  0.656730  0.260711  0.700585  1
  Fe  Fe158  1  0.651745  0.846569  0.672053  1
  Fe  Fe159  1  0.646024  0.429382  0.642476  1
  Fe  Fe160  1  0.164086  0.225454  0.687878  1
  Fe  Fe161  1  0.151078  0.809566  0.658382  1
  Fe  Fe162  1  0.153572  0.640525  0.716680  1
  Fe  Fe163  1  0.787857  0.422440  0.708115  1
  Fe  Fe164  1  0.825046  0.012342  0.674385  1
  Fe  Fe165  1  0.840563  0.597652  0.643627  1
  Fe  Fe166  1  0.303456  0.471951  0.714919  1
  Fe  Fe167  1  0.333311  0.056232  0.683890  1
  Fe  Fe168  1  0.349898  0.641884  0.656439  1
  Fe  Fe169  1  0.346644  0.309649  0.658309  1
  Fe  Fe170  1  0.342795  0.140225  0.716653  1
  Fe  Fe171  1  0.333363  0.725452  0.687764  1
  Fe  Fe172  1  0.844216  0.346670  0.671967  1
  Fe  Fe173  1  0.849512  0.929336  0.642585  1
  Fe  Fe174  1  0.839679  0.760639  0.700641  1
  Fe  Fe175  1  0.146482  0.141728  0.656492  1
  Fe  Fe176  1  0.193198  0.971685  0.714973  1
  Fe  Fe177  1  0.163344  0.556339  0.683953  1
  Fe  Fe178  1  0.654202  0.097045  0.643603  1
  Fe  Fe179  1  0.708387  0.922268  0.708237  1
  Fe  Fe180  1  0.669624  0.512650  0.674374  1
  C  C181  1  0.545214  0.448446  0.320406  1
  C  C182  1  0.559482  0.035044  0.291515  1
  C  C183  1  0.560330  0.861177  0.349200  1
  C  C184  1  0.042243  0.271691  0.294998  1
  C  C185  1  0.049940  0.102295  0.355123  1
  C  C186  1  0.042019  0.684867  0.324205  1
  C  C187  1  0.937549  0.361126  0.349299  1
  C  C188  1  0.951669  0.948551  0.320412  1
  C  C189  1  0.937033  0.534713  0.291450  1
  C  C190  1  0.453635  0.185071  0.324106  1
  C  C191  1  0.454062  0.771510  0.295090  1
  C  C192  1  0.444850  0.601675  0.355033  1
  C  C193  1  0.552552  0.694350  0.408758  1
  C  C194  1  0.553419  0.278552  0.378942  1
  C  C195  1  0.548654  0.109400  0.438375  1
  C  C196  1  0.053315  0.515032  0.383602  1
  C  C197  1  0.044194  0.343178  0.443112  1
  C  C198  1  0.051380  0.930030  0.413109  1
  C  C199  1  0.947382  0.609279  0.438364  1
  C  C200  1  0.943602  0.194378  0.408698  1
  C  C201  1  0.945351  0.779290  0.379029  1
  C  C202  1  0.445025  0.429839  0.413103  1
  C  C203  1  0.442627  0.014946  0.383556  1
  C  C204  1  0.452986  0.843125  0.443129  1
  C  C205  1  0.541424  0.934877  0.497988  1
  C  C206  1  0.543709  0.522698  0.467988  1
  C  C207  1  0.539701  0.346904  0.528427  1
  C  C208  1  0.039711  0.754716  0.473525  1
  C  C209  1  0.043713  0.578923  0.533964  1
  C  C210  1  0.041417  0.166739  0.503966  1
  C  C211  1  0.956998  0.846847  0.528448  1
  C  C212  1  0.955002  0.434891  0.497983  1
  C  C213  1  0.952828  0.022718  0.467987  1
  C  C214  1  0.455000  0.666729  0.503968  1
  C  C215  1  0.457013  0.254770  0.473505  1
  C  C216  1  0.452823  0.078899  0.533967  1
  C  C217  1  0.551377  0.171587  0.588844  1
  C  C218  1  0.544199  0.758440  0.558841  1
  C  C219  1  0.553263  0.586591  0.618347  1
  C  C220  1  0.048661  0.992220  0.563578  1
  C  C221  1  0.053412  0.823069  0.623009  1
  C  C222  1  0.052550  0.407272  0.593195  1
  C  C223  1  0.942617  0.086676  0.618397  1
  C  C224  1  0.944979  0.671791  0.588845  1
  C  C225  1  0.952982  0.258495  0.558824  1
  C  C226  1  0.443589  0.907244  0.593255  1
  C  C227  1  0.447382  0.492343  0.563588  1
  C  C228  1  0.445357  0.322331  0.622924  1
  C  C229  1  0.542015  0.416749  0.677745  1
  C  C230  1  0.549939  0.999328  0.646830  1
  C  C231  1  0.542234  0.829932  0.706952  1
  C  C232  1  0.060327  0.240437  0.652752  1
  C  C233  1  0.059492  0.066577  0.710439  1
  C  C234  1  0.045200  0.653173  0.681546  1
  C  C235  1  0.954065  0.330106  0.706861  1
  C  C236  1  0.953617  0.916548  0.677844  1
  C  C237  1  0.944848  0.499952  0.646918  1
  C  C238  1  0.451681  0.153064  0.681542  1
  C  C239  1  0.437543  0.740490  0.652652  1
  C  C240  1  0.437029  0.566903  0.710503  1
