# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.07141082
_cell_length_b   8.20914146
_cell_length_c   48.18423616
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.84596667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe216 C72'
_cell_volume   6276.10378127
_cell_formula_units_Z   72
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  0.862426  0.830549  0.274734  1
  Fe  Fe2  1  0.183339  0.746248  0.302944  1
  Fe  Fe3  1  0.476089  0.622788  0.329766  1
  Fe  Fe4  1  0.991896  0.281557  0.328766  1
  Fe  Fe5  1  0.377147  0.479499  0.281397  1
  Fe  Fe6  1  0.667862  0.387775  0.300616  1
  Fe  Fe7  1  0.905633  0.320605  0.285614  1
  Fe  Fe8  1  0.228395  0.208403  0.312548  1
  Fe  Fe9  1  0.544251  0.091775  0.338361  1
  Fe  Fe10  1  0.920770  0.039284  0.306151  1
  Fe  Fe11  1  0.245299  0.933953  0.335293  1
  Fe  Fe12  1  0.586286  0.132345  0.282031  1
  Fe  Fe13  1  0.042644  0.848966  0.275693  1
  Fe  Fe14  1  0.356129  0.755360  0.300360  1
  Fe  Fe15  1  0.656428  0.646591  0.321243  1
  Fe  Fe16  1  0.823241  0.279710  0.329887  1
  Fe  Fe17  1  0.212953  0.468080  0.283406  1
  Fe  Fe18  1  0.501266  0.377580  0.307306  1
  Fe  Fe19  1  0.093168  0.042346  0.311453  1
  Fe  Fe20  1  0.412800  0.935170  0.338004  1
  Fe  Fe21  1  0.769732  0.144318  0.282582  1
  Fe  Fe22  1  0.080026  0.312405  0.284204  1
  Fe  Fe23  1  0.411039  0.195644  0.311681  1
  Fe  Fe24  1  0.707143  0.115129  0.331385  1
  Fe  Fe25  1  0.872674  0.783080  0.328519  1
  Fe  Fe26  1  0.260122  0.980201  0.282090  1
  Fe  Fe27  1  0.575316  0.879082  0.306325  1
  Fe  Fe28  1  0.987275  0.570915  0.299385  1
  Fe  Fe29  1  0.317971  0.469257  0.327022  1
  Fe  Fe30  1  0.670903  0.675708  0.270139  1
  Fe  Fe31  1  0.042858  0.800017  0.327618  1
  Fe  Fe32  1  0.435535  0.985905  0.279426  1
  Fe  Fe33  1  0.722853  0.899587  0.299186  1
  Fe  Fe34  1  0.811900  0.581426  0.297656  1
  Fe  Fe35  1  0.137084  0.478561  0.326884  1
  Fe  Fe36  1  0.525828  0.636209  0.285539  1
  Fe  Fe37  1  0.796595  0.547870  0.350435  1
  Fe  Fe38  1  0.120355  0.448489  0.378336  1
  Fe  Fe39  1  0.435554  0.341053  0.407188  1
  Fe  Fe40  1  0.926630  0.990485  0.403194  1
  Fe  Fe41  1  0.309757  0.184879  0.356496  1
  Fe  Fe42  1  0.608394  0.103440  0.379498  1
  Fe  Fe43  1  0.841536  0.007452  0.358730  1
  Fe  Fe44  1  0.163297  0.907569  0.387731  1
  Fe  Fe45  1  0.483029  0.809832  0.415977  1
  Fe  Fe46  1  0.856578  0.738957  0.381705  1
  Fe  Fe47  1  0.180580  0.639263  0.410772  1
  Fe  Fe48  1  0.556907  0.830602  0.362635  1
  Fe  Fe49  1  0.981364  0.549272  0.349535  1
  Fe  Fe50  1  0.301348  0.448141  0.377772  1
  Fe  Fe51  1  0.597574  0.353594  0.399515  1
  Fe  Fe52  1  0.757750  0.986901  0.406711  1
  Fe  Fe53  1  0.145163  0.179347  0.358413  1
  Fe  Fe54  1  0.458714  0.081060  0.387802  1
  Fe  Fe55  1  0.028574  0.750487  0.385050  1
  Fe  Fe56  1  0.349786  0.647055  0.415320  1
  Fe  Fe57  1  0.705723  0.857180  0.356022  1
  Fe  Fe58  1  0.022956  0.019002  0.358932  1
  Fe  Fe59  1  0.342354  0.915300  0.388554  1
  Fe  Fe60  1  0.664207  0.811796  0.410845  1
  Fe  Fe61  1  0.815561  0.485286  0.403836  1
  Fe  Fe62  1  0.198435  0.681069  0.356860  1
  Fe  Fe63  1  0.517209  0.584349  0.383551  1
  Fe  Fe64  1  0.921503  0.272192  0.374724  1
  Fe  Fe65  1  0.244847  0.172192  0.403432  1
  Fe  Fe66  1  0.606421  0.369918  0.349350  1
  Fe  Fe67  1  0.979036  0.506073  0.402239  1
  Fe  Fe68  1  0.358887  0.694949  0.357249  1
  Fe  Fe69  1  0.668535  0.601810  0.376986  1
  Fe  Fe70  1  0.753015  0.284213  0.374957  1
  Fe  Fe71  1  0.072064  0.184156  0.402165  1
  Fe  Fe72  1  0.453978  0.367356  0.357821  1
  Fe  Fe73  1  0.731747  0.243291  0.427709  1
  Fe  Fe74  1  0.055945  0.156810  0.453436  1
  Fe  Fe75  1  0.378253  0.054527  0.482836  1
  Fe  Fe76  1  0.861067  0.705499  0.479245  1
  Fe  Fe77  1  0.246986  0.889367  0.432210  1
  Fe  Fe78  1  0.562496  0.798558  0.458721  1
  Fe  Fe79  1  0.792720  0.694016  0.436037  1
  Fe  Fe80  1  0.097630  0.616468  0.463041  1
  Fe  Fe81  1  0.421422  0.518794  0.491524  1
  Fe  Fe82  1  0.793127  0.438244  0.461243  1
  Fe  Fe83  1  0.115454  0.346873  0.485877  1
  Fe  Fe84  1  0.501961  0.544354  0.439064  1
  Fe  Fe85  1  0.917184  0.256271  0.424653  1
  Fe  Fe86  1  0.237457  0.156060  0.453499  1
  Fe  Fe87  1  0.554701  0.055628  0.479611  1
  Fe  Fe88  1  0.697444  0.694562  0.487445  1
  Fe  Fe89  1  0.080971  0.885723  0.433621  1
  Fe  Fe90  1  0.404597  0.783297  0.462930  1
  Fe  Fe91  1  0.961310  0.462247  0.459181  1
  Fe  Fe92  1  0.286431  0.355867  0.490114  1
  Fe  Fe93  1  0.658940  0.555905  0.435567  1
  Fe  Fe94  1  0.959285  0.725975  0.434168  1
  Fe  Fe95  1  0.279469  0.623433  0.463255  1
  Fe  Fe96  1  0.605745  0.518196  0.490445  1
  Fe  Fe97  1  0.771290  0.190906  0.484162  1
  Fe  Fe98  1  0.134172  0.388137  0.432002  1
  Fe  Fe99  1  0.453850  0.290871  0.460804  1
  Fe  Fe100  1  0.860629  0.977777  0.449714  1
  Fe  Fe101  1  0.179705  0.879593  0.478726  1
  Fe  Fe102  1  0.572544  0.080388  0.428606  1
  Fe  Fe103  1  0.918554  0.213531  0.477665  1
  Fe  Fe104  1  0.298065  0.403338  0.431944  1
  Fe  Fe105  1  0.621541  0.306174  0.457908  1
  Fe  Fe106  1  0.710076  0.974195  0.458772  1
  Fe  Fe107  1  0.007857  0.891587  0.476950  1
  Fe  Fe108  1  0.394078  0.080746  0.432342  1
  Fe  Fe109  1  0.675888  0.944134  0.507825  1
  Fe  Fe110  1  0.992979  0.862549  0.528971  1
  Fe  Fe111  1  0.315089  0.761903  0.557612  1
  Fe  Fe112  1  0.804452  0.414909  0.558593  1
  Fe  Fe113  1  0.184979  0.594410  0.507530  1
  Fe  Fe114  1  0.505368  0.496567  0.535616  1
  Fe  Fe115  1  0.739952  0.406322  0.517347  1
  Fe  Fe116  1  0.037872  0.316667  0.538527  1
  Fe  Fe117  1  0.357779  0.221073  0.566699  1
  Fe  Fe118  1  0.750485  0.146344  0.541420  1
  Fe  Fe119  1  0.043549  0.047987  0.562451  1
  Fe  Fe120  1  0.440561  0.247517  0.514271  1
  Fe  Fe121  1  0.851854  0.961310  0.500585  1
  Fe  Fe122  1  0.175134  0.863478  0.528659  1
  Fe  Fe123  1  0.497533  0.761458  0.557034  1
  Fe  Fe124  1  0.653393  0.395275  0.566311  1
  Fe  Fe125  1  0.018940  0.594236  0.508692  1
  Fe  Fe126  1  0.339964  0.491398  0.537789  1
  Fe  Fe127  1  0.900219  0.175510  0.534052  1
  Fe  Fe128  1  0.222772  0.063452  0.564252  1
  Fe  Fe129  1  0.607484  0.250408  0.516882  1
  Fe  Fe130  1  0.903983  0.428860  0.509963  1
  Fe  Fe131  1  0.217154  0.330722  0.538165  1
  Fe  Fe132  1  0.538525  0.229388  0.567354  1
  Fe  Fe133  1  0.713878  0.895931  0.563159  1
  Fe  Fe134  1  0.069011  0.094552  0.507150  1
  Fe  Fe135  1  0.392625  0.993996  0.535649  1
  Fe  Fe136  1  0.801707  0.684308  0.528526  1
  Fe  Fe137  1  0.116212  0.585868  0.553917  1
  Fe  Fe138  1  0.513076  0.782274  0.506409  1
  Fe  Fe139  1  0.867014  0.922505  0.555926  1
  Fe  Fe140  1  0.235163  0.110111  0.506596  1
  Fe  Fe141  1  0.557169  0.010362  0.535970  1
  Fe  Fe142  1  0.650325  0.681538  0.536733  1
  Fe  Fe143  1  0.946810  0.601865  0.553340  1
  Fe  Fe144  1  0.332035  0.789401  0.506523  1
  Fe  Fe145  1  0.631746  0.655419  0.586010  1
  Fe  Fe146  1  0.932090  0.562046  0.606194  1
  Fe  Fe147  1  0.251959  0.468274  0.632571  1
  Fe  Fe148  1  0.759099  0.111151  0.638247  1
  Fe  Fe149  1  0.121503  0.303015  0.582936  1
  Fe  Fe150  1  0.443152  0.200226  0.610995  1
  Fe  Fe151  1  0.679492  0.119536  0.595246  1
  Fe  Fe152  1  0.989554  0.004378  0.616236  1
  Fe  Fe153  1  0.294793  0.925691  0.642027  1
  Fe  Fe154  1  0.695024  0.853160  0.618601  1
  Fe  Fe155  1  0.982678  0.746041  0.641414  1
  Fe  Fe156  1  0.376484  0.952403  0.589505  1
  Fe  Fe157  1  0.795918  0.665011  0.579121  1
  Fe  Fe158  1  0.111927  0.567416  0.604651  1
  Fe  Fe159  1  0.434010  0.468151  0.632123  1
  Fe  Fe160  1  0.598040  0.098708  0.642082  1
  Fe  Fe161  1  0.959597  0.304006  0.584923  1
  Fe  Fe162  1  0.276720  0.196998  0.612687  1
  Fe  Fe163  1  0.846688  0.884822  0.611855  1
  Fe  Fe164  1  0.156283  0.774414  0.638263  1
  Fe  Fe165  1  0.545484  0.959161  0.594278  1
  Fe  Fe166  1  0.861100  0.132664  0.588743  1
  Fe  Fe167  1  0.157107  0.036745  0.613735  1
  Fe  Fe168  1  0.475455  0.936044  0.642354  1
  Fe  Fe169  1  0.650247  0.602603  0.639954  1
  Fe  Fe170  1  0.014078  0.793774  0.584119  1
  Fe  Fe171  1  0.329167  0.699953  0.610748  1
  Fe  Fe172  1  0.747053  0.386026  0.609635  1
  Fe  Fe173  1  0.053668  0.287322  0.630208  1
  Fe  Fe174  1  0.440170  0.484954  0.582432  1
  Fe  Fe175  1  0.818581  0.630661  0.635944  1
  Fe  Fe176  1  0.174061  0.817469  0.581445  1
  Fe  Fe177  1  0.494158  0.715370  0.610724  1
  Fe  Fe178  1  0.586935  0.395877  0.610381  1
  Fe  Fe179  1  0.890866  0.309663  0.631511  1
  Fe  Fe180  1  0.267360  0.496406  0.581241  1
  Fe  Fe181  1  0.572609  0.367459  0.661938  1
  Fe  Fe182  1  0.888336  0.264985  0.684718  1
  Fe  Fe183  1  0.199629  0.175622  0.707901  1
  Fe  Fe184  1  0.706109  0.815529  0.714743  1
  Fe  Fe185  1  0.059064  0.008491  0.659262  1
  Fe  Fe186  1  0.380789  0.905023  0.686234  1
  Fe  Fe187  1  0.617085  0.828901  0.670287  1
  Fe  Fe188  1  0.941069  0.707438  0.698070  1
  Fe  Fe189  1  0.232560  0.629021  0.716868  1
  Fe  Fe190  1  0.637374  0.562693  0.693058  1
  Fe  Fe191  1  0.931780  0.438822  0.720877  1
  Fe  Fe192  1  0.312434  0.657447  0.664632  1
  Fe  Fe193  1  0.750973  0.366670  0.659541  1
  Fe  Fe194  1  0.052716  0.262588  0.681588  1
  Fe  Fe195  1  0.369357  0.172769  0.707133  1
  Fe  Fe196  1  0.538057  0.797984  0.716396  1
  Fe  Fe197  1  0.900964  0.012701  0.664861  1
  Fe  Fe198  1  0.213600  0.898459  0.688196  1
  Fe  Fe199  1  0.800924  0.576885  0.692871  1
  Fe  Fe200  1  0.092171  0.487817  0.712274  1
  Fe  Fe201  1  0.482617  0.666322  0.669216  1
  Fe  Fe202  1  0.802436  0.839898  0.668295  1
  Fe  Fe203  1  0.101434  0.739707  0.689912  1
  Fe  Fe204  1  0.414335  0.639511  0.717023  1
  Fe  Fe205  1  0.582168  0.323953  0.714128  1
  Fe  Fe206  1  0.969311  0.491283  0.664596  1
  Fe  Fe207  1  0.267538  0.404983  0.686291  1
  Fe  Fe208  1  0.691937  0.092873  0.686789  1
  Fe  Fe209  1  0.982022  0.981750  0.709699  1
  Fe  Fe210  1  0.376121  0.190204  0.657666  1
  Fe  Fe211  1  0.757737  0.331498  0.712778  1
  Fe  Fe212  1  0.116196  0.525319  0.657421  1
  Fe  Fe213  1  0.432042  0.418253  0.685406  1
  Fe  Fe214  1  0.527191  0.100122  0.686199  1
  Fe  Fe215  1  0.830751  0.015523  0.709847  1
  Fe  Fe216  1  0.204704  0.201663  0.656419  1
  C  C217  1  0.760732  0.730015  0.325867  1
  C  C218  1  0.147052  0.933112  0.279405  1
  C  C219  1  0.465314  0.815604  0.306653  1
  C  C220  1  0.954894  0.806506  0.300460  1
  C  C221  1  0.277804  0.702566  0.327780  1
  C  C222  1  0.633670  0.909722  0.272373  1
  C  C223  1  0.920770  0.132739  0.342712  1
  C  C224  1  0.311387  0.323469  0.296162  1
  C  C225  1  0.603571  0.234241  0.317000  1
  C  C226  1  0.111012  0.259847  0.322055  1
  C  C227  1  0.429438  0.149986  0.350496  1
  C  C228  1  0.787062  0.361167  0.293754  1
  C  C229  1  0.703613  0.430905  0.403696  1
  C  C230  1  0.085517  0.633145  0.354211  1
  C  C231  1  0.404924  0.531602  0.384018  1
  C  C232  1  0.893372  0.508634  0.374361  1
  C  C233  1  0.214753  0.408334  0.403235  1
  C  C234  1  0.579897  0.605741  0.350110  1
  C  C235  1  0.857493  0.839562  0.417669  1
  C  C236  1  0.242350  0.032548  0.371518  1
  C  C237  1  0.559368  0.935027  0.398240  1
  C  C238  1  0.046223  0.965301  0.397263  1
  C  C239  1  0.366853  0.863397  0.426877  1
  C  C240  1  0.726054  0.066254  0.370091  1
  C  C241  1  0.659163  0.137604  0.484800  1
  C  C242  1  0.021111  0.341102  0.429223  1
  C  C243  1  0.341490  0.239229  0.458904  1
  C  C244  1  0.831573  0.213956  0.450291  1
  C  C245  1  0.149870  0.115794  0.478520  1
  C  C246  1  0.531878  0.312811  0.431331  1
  C  C247  1  0.799806  0.548558  0.496137  1
  C  C248  1  0.177916  0.738946  0.446909  1
  C  C249  1  0.503157  0.638436  0.475535  1
  C  C250  1  0.980552  0.673457  0.472648  1
  C  C251  1  0.304492  0.571861  0.501550  1
  C  C252  1  0.680399  0.764111  0.449693  1
  C  C253  1  0.601038  0.845977  0.562846  1
  C  C254  1  0.956428  0.044749  0.504476  1
  C  C255  1  0.279629  0.945952  0.533416  1
  C  C256  1  0.776742  0.920056  0.529863  1
  C  C257  1  0.087811  0.822311  0.553713  1
  C  C258  1  0.473971  0.015877  0.507206  1
  C  C259  1  0.753384  0.248682  0.577184  1
  C  C260  1  0.114950  0.445236  0.522074  1
  C  C261  1  0.437595  0.344734  0.550597  1
  C  C262  1  0.921816  0.382251  0.548773  1
  C  C263  1  0.240861  0.277926  0.576501  1
  C  C264  1  0.624737  0.465453  0.529024  1
  C  C265  1  0.537706  0.552074  0.637803  1
  C  C266  1  0.900375  0.749389  0.582376  1
  C  C267  1  0.216118  0.652330  0.608404  1
  C  C268  1  0.727815  0.622944  0.610269  1
  C  C269  1  0.027571  0.523982  0.630701  1
  C  C270  1  0.410254  0.721128  0.582186  1
  C  C271  1  0.696831  0.953971  0.654531  1
  C  C272  1  0.054277  0.150032  0.597878  1
  C  C273  1  0.373962  0.050284  0.625777  1
  C  C274  1  0.875697  0.083484  0.627585  1
  C  C275  1  0.178170  0.982904  0.652174  1
  C  C276  1  0.562964  0.175625  0.605616  1
  C  C277  1  0.473215  0.255893  0.712928  1
  C  C278  1  0.854329  0.455649  0.661843  1
  C  C279  1  0.154790  0.355852  0.684032  1
  C  C280  1  0.667894  0.329828  0.686510  1
  C  C281  1  0.978965  0.216548  0.710945  1
  C  C282  1  0.346918  0.426484  0.657220  1
  C  C283  1  0.638951  0.661078  0.729210  1
  C  C284  1  0.996047  0.854258  0.676107  1
  C  C285  1  0.312101  0.754033  0.700959  1
  C  C286  1  0.824666  0.784446  0.706627  1
  C  C287  1  0.117425  0.687839  0.728628  1
  C  C288  1  0.500424  0.882550  0.680590  1
