# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79402204
_cell_length_b   17.98762127
_cell_length_c   51.43647313
_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   'Fe216 C72'
_cell_volume   6285.96370028
_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  0.080975  0.787229  0.314001  1
  Fe  Fe2  1  0.073254  0.403341  0.335150  1
  Fe  Fe3  1  0.072403  0.157258  0.281120  1
  Fe  Fe4  1  0.417830  0.645659  0.296776  1
  Fe  Fe5  1  0.425546  0.259153  0.317046  1
  Fe  Fe6  1  0.425728  0.887934  0.347442  1
  Fe  Fe7  1  0.582714  0.686012  0.336986  1
  Fe  Fe8  1  0.578807  0.443755  0.285640  1
  Fe  Fe9  1  0.573926  0.056012  0.306324  1
  Fe  Fe10  1  0.752996  0.741496  0.297553  1
  Fe  Fe11  1  0.754709  0.336851  0.320390  1
  Fe  Fe12  1  0.755559  0.957719  0.344260  1
  Fe  Fe13  1  0.076192  0.630977  0.300915  1
  Fe  Fe14  1  0.076543  0.242392  0.321656  1
  Fe  Fe15  1  0.229111  0.032195  0.282528  1
  Fe  Fe16  1  0.413430  0.786952  0.307623  1
  Fe  Fe17  1  0.411748  0.406344  0.328717  1
  Fe  Fe18  1  0.430917  0.155422  0.274297  1
  Fe  Fe19  1  0.735707  0.587621  0.295753  1
  Fe  Fe20  1  0.737959  0.194742  0.306576  1
  Fe  Fe21  1  0.742077  0.821821  0.339979  1
  Fe  Fe22  1  0.570187  0.522997  0.325405  1
  Fe  Fe23  1  0.561451  0.284126  0.271367  1
  Fe  Fe24  1  0.580746  0.894764  0.298023  1
  Fe  Fe25  1  0.927164  0.669883  0.341632  1
  Fe  Fe26  1  0.922884  0.428008  0.291120  1
  Fe  Fe27  1  0.926167  0.039463  0.311478  1
  Fe  Fe28  1  0.256345  0.593929  0.340058  1
  Fe  Fe29  1  0.254240  0.352657  0.286849  1
  Fe  Fe30  1  0.258110  0.940187  0.312455  1
  Fe  Fe31  1  0.918263  0.523793  0.331719  1
  Fe  Fe32  1  0.913392  0.281121  0.278104  1
  Fe  Fe33  1  0.916151  0.892292  0.304444  1
  Fe  Fe34  1  0.240388  0.872670  0.274169  1
  Fe  Fe35  1  0.239672  0.493955  0.299847  1
  Fe  Fe36  1  0.238336  0.107631  0.322160  1
  Fe  Fe37  1  0.073232  0.646015  0.389112  1
  Fe  Fe38  1  0.072196  0.261780  0.409569  1
  Fe  Fe39  1  0.075721  0.024646  0.358782  1
  Fe  Fe40  1  0.427507  0.504858  0.370592  1
  Fe  Fe41  1  0.426197  0.121275  0.392928  1
  Fe  Fe42  1  0.420807  0.751110  0.424889  1
  Fe  Fe43  1  0.577923  0.549696  0.412511  1
  Fe  Fe44  1  0.577985  0.302375  0.359249  1
  Fe  Fe45  1  0.581346  0.918049  0.383746  1
  Fe  Fe46  1  0.755967  0.585818  0.373830  1
  Fe  Fe47  1  0.755564  0.199346  0.394606  1
  Fe  Fe48  1  0.753157  0.841469  0.425871  1
  Fe  Fe49  1  0.077443  0.488515  0.375345  1
  Fe  Fe50  1  0.081752  0.105367  0.397760  1
  Fe  Fe51  1  0.081586  0.872171  0.352926  1
  Fe  Fe52  1  0.419810  0.647352  0.382129  1
  Fe  Fe53  1  0.415440  0.265300  0.402814  1
  Fe  Fe54  1  0.414015  0.026734  0.352129  1
  Fe  Fe55  1  0.739729  0.438731  0.359954  1
  Fe  Fe56  1  0.742257  0.056455  0.381131  1
  Fe  Fe57  1  0.738773  0.686304  0.414015  1
  Fe  Fe58  1  0.574933  0.390335  0.399855  1
  Fe  Fe59  1  0.572095  0.141530  0.345994  1
  Fe  Fe60  1  0.579992  0.770766  0.378545  1
  Fe  Fe61  1  0.924532  0.534108  0.417237  1
  Fe  Fe62  1  0.926039  0.286090  0.363808  1
  Fe  Fe63  1  0.916857  0.903447  0.388867  1
  Fe  Fe64  1  0.254824  0.455117  0.414520  1
  Fe  Fe65  1  0.255474  0.206510  0.360657  1
  Fe  Fe66  1  0.252161  0.836433  0.392325  1
  Fe  Fe67  1  0.914707  0.387171  0.406386  1
  Fe  Fe68  1  0.914248  0.139761  0.352351  1
  Fe  Fe69  1  0.914750  0.767960  0.384879  1
  Fe  Fe70  1  0.243612  0.734458  0.355151  1
  Fe  Fe71  1  0.239955  0.351015  0.375192  1
  Fe  Fe72  1  0.240328  0.971225  0.397134  1
  Fe  Fe73  1  0.073805  0.510057  0.463388  1
  Fe  Fe74  1  0.076126  0.127538  0.485336  1
  Fe  Fe75  1  0.077265  0.897014  0.440120  1
  Fe  Fe76  1  0.424728  0.367225  0.445371  1
  Fe  Fe77  1  0.415337  0.996807  0.473821  1
  Fe  Fe78  1  0.426336  0.615613  0.499657  1
  Fe  Fe79  1  0.576483  0.413342  0.487564  1
  Fe  Fe80  1  0.574991  0.164573  0.433926  1
  Fe  Fe81  1  0.582255  0.795144  0.464954  1
  Fe  Fe82  1  0.754815  0.447548  0.448507  1
  Fe  Fe83  1  0.752052  0.065870  0.470686  1
  Fe  Fe84  1  0.756055  0.700611  0.502757  1
  Fe  Fe85  1  0.077274  0.351202  0.449766  1
  Fe  Fe86  1  0.079974  0.982330  0.479024  1
  Fe  Fe87  1  0.075323  0.736420  0.429133  1
  Fe  Fe88  1  0.414901  0.513156  0.456799  1
  Fe  Fe89  1  0.414223  0.131757  0.478552  1
  Fe  Fe90  1  0.412862  0.900185  0.433531  1
  Fe  Fe91  1  0.739380  0.302200  0.434190  1
  Fe  Fe92  1  0.739446  0.930148  0.466464  1
  Fe  Fe93  1  0.739810  0.550473  0.488211  1
  Fe  Fe94  1  0.572211  0.253045  0.474249  1
  Fe  Fe95  1  0.577627  0.003666  0.423095  1
  Fe  Fe96  1  0.572033  0.639624  0.453774  1
  Fe  Fe97  1  0.924194  0.397360  0.491899  1
  Fe  Fe98  1  0.919609  0.149537  0.437997  1
  Fe  Fe99  1  0.926112  0.779012  0.469826  1
  Fe  Fe100  1  0.255248  0.318212  0.488745  1
  Fe  Fe101  1  0.252706  0.060563  0.437002  1
  Fe  Fe102  1  0.255409  0.701974  0.468742  1
  Fe  Fe103  1  0.914033  0.249490  0.480982  1
  Fe  Fe104  1  0.912791  1.000420  0.429551  1
  Fe  Fe105  1  0.915408  0.636019  0.460562  1
  Fe  Fe106  1  0.239158  0.599104  0.429485  1
  Fe  Fe107  1  0.239146  0.214853  0.449553  1
  Fe  Fe108  1  0.241832  0.844877  0.482403  1
  Fe  Fe109  1  0.074488  0.373569  0.537571  1
  Fe  Fe110  1  0.078240  1.001384  0.566178  1
  Fe  Fe111  1  0.070963  0.759266  0.517577  1
  Fe  Fe112  1  0.425323  0.229454  0.519599  1
  Fe  Fe113  1  0.419661  0.862746  0.552898  1
  Fe  Fe114  1  0.426172  0.476652  0.573874  1
  Fe  Fe115  1  0.575139  0.274142  0.561888  1
  Fe  Fe116  1  0.579520  0.026288  0.509844  1
  Fe  Fe117  1  0.576682  0.660630  0.541852  1
  Fe  Fe118  1  0.755431  0.309319  0.522725  1
  Fe  Fe119  1  0.752541  0.949614  0.551149  1
  Fe  Fe120  1  0.754905  0.555294  0.577119  1
  Fe  Fe121  1  0.078664  0.213956  0.523949  1
  Fe  Fe122  1  0.077774  0.847440  0.556913  1
  Fe  Fe123  1  0.077439  0.599172  0.504275  1
  Fe  Fe124  1  0.414307  0.376792  0.531029  1
  Fe  Fe125  1  0.414268  0.004494  0.559379  1
  Fe  Fe126  1  0.413703  0.761245  0.511058  1
  Fe  Fe127  1  0.741580  0.166408  0.509225  1
  Fe  Fe128  1  0.738177  0.798334  0.544952  1
  Fe  Fe129  1  0.739332  0.411500  0.562226  1
  Fe  Fe130  1  0.576367  0.109230  0.549517  1
  Fe  Fe131  1  0.575211  0.874635  0.504247  1
  Fe  Fe132  1  0.573699  0.501121  0.528130  1
  Fe  Fe133  1  0.923994  0.258725  0.566071  1
  Fe  Fe134  1  0.914875  0.011804  0.514952  1
  Fe  Fe135  1  0.926636  0.644438  0.546584  1
  Fe  Fe136  1  0.254646  0.177921  0.562850  1
  Fe  Fe137  1  0.251104  0.946706  0.518199  1
  Fe  Fe138  1  0.255177  0.564130  0.543224  1
  Fe  Fe139  1  0.912182  0.104967  0.556224  1
  Fe  Fe140  1  0.910673  0.873181  0.510952  1
  Fe  Fe141  1  0.914840  0.497980  0.534757  1
  Fe  Fe142  1  0.239766  0.462778  0.503412  1
  Fe  Fe143  1  0.240388  0.080632  0.525229  1
  Fe  Fe144  1  0.240057  0.708386  0.558029  1
  Fe  Fe145  1  0.081194  0.235274  0.610753  1
  Fe  Fe146  1  0.076929  0.866660  0.645846  1
  Fe  Fe147  1  0.075122  0.619833  0.591944  1
  Fe  Fe148  1  0.421823  0.100151  0.598834  1
  Fe  Fe149  1  0.424031  0.722337  0.627380  1
  Fe  Fe150  1  0.425719  0.335194  0.647732  1
  Fe  Fe151  1  0.580852  0.133261  0.635483  1
  Fe  Fe152  1  0.582470  0.897539  0.590303  1
  Fe  Fe153  1  0.576507  0.519822  0.616074  1
  Fe  Fe154  1  0.755383  0.171243  0.596600  1
  Fe  Fe155  1  0.754782  0.813706  0.630288  1
  Fe  Fe156  1  0.753918  0.413064  0.651134  1
  Fe  Fe157  1  0.080358  0.084265  0.603486  1
  Fe  Fe158  1  0.073953  0.707092  0.632020  1
  Fe  Fe159  1  0.076529  0.460518  0.578768  1
  Fe  Fe160  1  0.416750  0.237686  0.604956  1
  Fe  Fe161  1  0.415950  0.866402  0.639124  1
  Fe  Fe162  1  0.414864  0.622609  0.585457  1
  Fe  Fe163  1  0.741739  0.035377  0.592961  1
  Fe  Fe164  1  0.739047  0.658562  0.617545  1
  Fe  Fe165  1  0.740105  0.272921  0.634700  1
  Fe  Fe166  1  0.575500  0.975492  0.630040  1
  Fe  Fe167  1  0.574884  0.743919  0.582061  1
  Fe  Fe168  1  0.574215  0.361712  0.602274  1
  Fe  Fe169  1  0.922949  0.117939  0.640237  1
  Fe  Fe170  1  0.924926  0.881073  0.594763  1
  Fe  Fe171  1  0.926262  0.503931  0.621015  1
  Fe  Fe172  1  0.255889  0.051408  0.643365  1
  Fe  Fe173  1  0.253095  0.813013  0.596712  1
  Fe  Fe174  1  0.253508  0.424413  0.617472  1
  Fe  Fe175  1  0.912276  0.971552  0.636733  1
  Fe  Fe176  1  0.916466  0.742832  0.589078  1
  Fe  Fe177  1  0.917556  0.361337  0.608916  1
  Fe  Fe178  1  0.239201  0.323471  0.577279  1
  Fe  Fe179  1  0.244060  0.950695  0.608793  1
  Fe  Fe180  1  0.239194  0.569337  0.631757  1
  Fe  Fe181  1  0.071602  0.108310  0.689787  1
  Fe  Fe182  1  0.061692  0.722951  0.720208  1
  Fe  Fe183  1  0.067645  0.484173  0.666044  1
  Fe  Fe184  1  0.417510  0.965393  0.675925  1
  Fe  Fe185  1  0.422474  0.577782  0.699239  1
  Fe  Fe186  1  0.403326  0.191483  0.721738  1
  Fe  Fe187  1  0.587729  0.992230  0.713899  1
  Fe  Fe188  1  0.581678  0.763320  0.668985  1
  Fe  Fe189  1  0.569227  0.373876  0.690200  1
  Fe  Fe190  1  0.758037  0.053298  0.676618  1
  Fe  Fe191  1  0.754221  0.654433  0.704392  1
  Fe  Fe192  1  0.741001  0.259207  0.723826  1
  Fe  Fe193  1  0.078938  0.951493  0.681981  1
  Fe  Fe194  1  0.075182  0.562227  0.705241  1
  Fe  Fe195  1  0.077125  0.319473  0.652555  1
  Fe  Fe196  1  0.411338  0.107944  0.683858  1
  Fe  Fe197  1  0.416045  0.724809  0.713495  1
  Fe  Fe198  1  0.415604  0.483115  0.659724  1
  Fe  Fe199  1  0.740031  0.901021  0.671617  1
  Fe  Fe200  1  0.735826  0.511754  0.691613  1
  Fe  Fe201  1  0.727023  0.128831  0.714948  1
  Fe  Fe202  1  0.573756  0.852105  0.710555  1
  Fe  Fe203  1  0.573918  0.602099  0.656492  1
  Fe  Fe204  1  0.573664  0.213724  0.676009  1
  Fe  Fe205  1  0.943176  0.006078  0.721339  1
  Fe  Fe206  1  0.927157  0.747985  0.674354  1
  Fe  Fe207  1  0.909900  0.360610  0.694284  1
  Fe  Fe208  1  0.256640  0.930763  0.721911  1
  Fe  Fe209  1  0.254226  0.672714  0.671059  1
  Fe  Fe210  1  0.242475  0.268272  0.690842  1
  Fe  Fe211  1  0.935625  0.857152  0.717401  1
  Fe  Fe212  1  0.912095  0.600305  0.662981  1
  Fe  Fe213  1  0.902746  0.220237  0.681148  1
  Fe  Fe214  1  0.238548  0.185063  0.649993  1
  Fe  Fe215  1  0.241061  0.812643  0.686358  1
  Fe  Fe216  1  0.231696  0.417959  0.695239  1
  C  C217  1  0.983963  0.772578  0.348708  1
  C  C218  1  0.977527  0.532128  0.295320  1
  C  C219  1  0.976310  0.143822  0.315938  1
  C  C220  1  0.015522  0.724820  0.284940  1
  C  C221  1  0.017721  0.337650  0.306639  1
  C  C222  1  0.020192  0.955859  0.331157  1
  C  C223  1  0.511550  0.731677  0.278393  1
  C  C224  1  0.517133  0.348611  0.300555  1
  C  C225  1  0.516604  0.965536  0.324689  1
  C  C226  1  0.481251  0.543030  0.290641  1
  C  C227  1  0.477079  0.155460  0.311143  1
  C  C228  1  0.479804  0.783577  0.343911  1
  C  C229  1  0.977880  0.637140  0.424143  1
  C  C230  1  0.978941  0.389520  0.370031  1
  C  C231  1  0.975814  0.007161  0.393199  1
  C  C232  1  0.018156  0.583084  0.359832  1
  C  C233  1  0.018043  0.197275  0.380674  1
  C  C234  1  0.014910  0.829266  0.412453  1
  C  C235  1  0.521538  0.592348  0.353063  1
  C  C236  1  0.518212  0.207500  0.374494  1
  C  C237  1  0.513794  0.837154  0.406453  1
  C  C238  1  0.477774  0.400933  0.364979  1
  C  C239  1  0.484318  0.017617  0.388161  1
  C  C240  1  0.477106  0.647928  0.418706  1
  C  C241  1  0.977894  0.500609  0.498366  1
  C  C242  1  0.976957  0.252419  0.444590  1
  C  C243  1  0.983298  0.882566  0.475000  1
  C  C244  1  0.016998  0.445970  0.434479  1
  C  C245  1  0.013562  0.063834  0.456529  1
  C  C246  1  0.018095  0.693884  0.488873  1
  C  C247  1  0.517527  0.455723  0.428384  1
  C  C248  1  0.514224  0.071780  0.450609  1
  C  C249  1  0.517995  0.704238  0.482642  1
  C  C250  1  0.478110  0.263791  0.439225  1
  C  C251  1  0.475595  0.893089  0.469881  1
  C  C252  1  0.478275  0.512238  0.493187  1
  C  C253  1  0.977839  0.362031  0.572434  1
  C  C254  1  0.975756  0.115075  0.519990  1
  C  C255  1  0.980276  0.747868  0.552742  1
  C  C256  1  0.018006  0.308899  0.508812  1
  C  C257  1  0.014218  0.936134  0.537852  1
  C  C258  1  0.017559  0.555112  0.563240  1
  C  C259  1  0.517195  0.318473  0.502853  1
  C  C260  1  0.513200  0.943288  0.531672  1
  C  C261  1  0.518137  0.565487  0.557008  1
  C  C262  1  0.483316  0.125809  0.514712  1
  C  C263  1  0.475730  0.759152  0.547489  1
  C  C264  1  0.478007  0.373267  0.567386  1
  C  C265  1  0.975794  0.221968  0.645090  1
  C  C266  1  0.982553  0.984247  0.600828  1
  C  C267  1  0.977842  0.607723  0.626754  1
  C  C268  1  0.017339  0.169526  0.582561  1
  C  C269  1  0.017381  0.802598  0.617013  1
  C  C270  1  0.019130  0.415611  0.638150  1
  C  C271  1  0.516864  0.178654  0.576780  1
  C  C272  1  0.516721  0.810569  0.610202  1
  C  C273  1  0.516139  0.425018  0.631353  1
  C  C274  1  0.479770  0.995960  0.595606  1
  C  C275  1  0.478497  0.618705  0.621815  1
  C  C276  1  0.483266  0.232222  0.641200  1
  C  C277  1  0.993529  0.110470  0.725703  1
  C  C278  1  0.981000  0.851342  0.680593  1
  C  C279  1  0.977829  0.462729  0.700666  1
  C  C280  1  0.015564  0.039041  0.662286  1
  C  C281  1  0.017947  0.658595  0.690970  1
  C  C282  1  0.004359  0.271887  0.710961  1
  C  C283  1  0.520370  0.047970  0.656494  1
  C  C284  1  0.517806  0.669248  0.684565  1
  C  C285  1  0.504679  0.278082  0.704402  1
  C  C286  1  0.479205  0.861169  0.675489  1
  C  C287  1  0.474084  0.473105  0.696095  1
  C  C288  1  0.468417  0.087663  0.719759  1
