# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56108799
_cell_length_b   17.04500603
_cell_length_c   50.33884028
_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   5629.58300583
_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  0.248791  0.669302  0.318402  1
  Fe  Fe2  1  0.248791  0.293526  0.344842  1
  Fe  Fe3  1  0.248791  0.052296  0.292613  1
  Fe  Fe4  1  0.748791  0.498210  0.321202  1
  Fe  Fe5  1  0.748791  0.117929  0.347258  1
  Fe  Fe6  1  0.748791  0.874279  0.296166  1
  Fe  Fe7  1  0.248791  0.703190  0.270628  1
  Fe  Fe8  1  0.248791  0.322644  0.296765  1
  Fe  Fe9  1  0.248791  0.945139  0.323770  1
  Fe  Fe10  1  0.748791  0.537132  0.275202  1
  Fe  Fe11  1  0.748791  0.156017  0.301433  1
  Fe  Fe12  1  0.748791  0.772976  0.327035  1
  Fe  Fe13  1  0.428450  0.527851  0.304280  1
  Fe  Fe14  1  0.422199  0.150909  0.333571  1
  Fe  Fe15  1  0.428300  0.904557  0.284265  1
  Fe  Fe16  1  0.571782  0.647574  0.333909  1
  Fe  Fe17  1  0.568461  0.405725  0.283531  1
  Fe  Fe18  1  0.572355  0.027788  0.309302  1
  Fe  Fe19  1  0.070686  0.420954  0.335989  1
  Fe  Fe20  1  0.073914  0.179141  0.288269  1
  Fe  Fe21  1  0.073764  0.793408  0.311943  1
  Fe  Fe22  1  0.926285  0.673884  0.288236  1
  Fe  Fe23  1  0.925585  0.294596  0.314572  1
  Fe  Fe24  1  0.924828  0.914031  0.337973  1
  Fe  Fe25  1  0.571296  0.673884  0.288236  1
  Fe  Fe26  1  0.571996  0.294596  0.314572  1
  Fe  Fe27  1  0.572754  0.914031  0.337973  1
  Fe  Fe28  1  0.426895  0.420954  0.335989  1
  Fe  Fe29  1  0.423667  0.179141  0.288269  1
  Fe  Fe30  1  0.423817  0.793408  0.311943  1
  Fe  Fe31  1  0.925799  0.647574  0.333909  1
  Fe  Fe32  1  0.929120  0.405725  0.283531  1
  Fe  Fe33  1  0.925226  0.027788  0.309302  1
  Fe  Fe34  1  0.069131  0.527851  0.304280  1
  Fe  Fe35  1  0.075382  0.150909  0.333571  1
  Fe  Fe36  1  0.069281  0.904557  0.284265  1
  Fe  Fe37  1  0.248791  0.531194  0.395508  1
  Fe  Fe38  1  0.248791  0.148278  0.421102  1
  Fe  Fe39  1  0.248791  0.911649  0.369536  1
  Fe  Fe40  1  0.748791  0.361169  0.397887  1
  Fe  Fe41  1  0.748791  0.979598  0.423337  1
  Fe  Fe42  1  0.748791  0.740034  0.372337  1
  Fe  Fe43  1  0.248791  0.564541  0.348380  1
  Fe  Fe44  1  0.248791  0.184863  0.374781  1
  Fe  Fe45  1  0.248791  0.802088  0.399948  1
  Fe  Fe46  1  0.748791  0.393302  0.351160  1
  Fe  Fe47  1  0.748791  0.012131  0.377152  1
  Fe  Fe48  1  0.748791  0.629616  0.401949  1
  Fe  Fe49  1  0.426807  0.389502  0.382362  1
  Fe  Fe50  1  0.426894  0.007639  0.407211  1
  Fe  Fe51  1  0.424329  0.770149  0.357847  1
  Fe  Fe52  1  0.571426  0.500780  0.410738  1
  Fe  Fe53  1  0.571141  0.268175  0.359917  1
  Fe  Fe54  1  0.572304  0.886576  0.384916  1
  Fe  Fe55  1  0.070769  0.279106  0.412873  1
  Fe  Fe56  1  0.073684  0.040174  0.360963  1
  Fe  Fe57  1  0.071593  0.660140  0.386539  1
  Fe  Fe58  1  0.923718  0.535085  0.362815  1
  Fe  Fe59  1  0.923575  0.155032  0.389059  1
  Fe  Fe60  1  0.924353  0.773313  0.415028  1
  Fe  Fe61  1  0.573864  0.535085  0.362815  1
  Fe  Fe62  1  0.574006  0.155032  0.389059  1
  Fe  Fe63  1  0.573228  0.773313  0.415028  1
  Fe  Fe64  1  0.426812  0.279106  0.412873  1
  Fe  Fe65  1  0.423897  0.040174  0.360963  1
  Fe  Fe66  1  0.425988  0.660140  0.386539  1
  Fe  Fe67  1  0.926155  0.500780  0.410738  1
  Fe  Fe68  1  0.926440  0.268175  0.359917  1
  Fe  Fe69  1  0.925277  0.886576  0.384916  1
  Fe  Fe70  1  0.070774  0.389502  0.382362  1
  Fe  Fe71  1  0.070687  0.007639  0.407211  1
  Fe  Fe72  1  0.073252  0.770149  0.357847  1
  Fe  Fe73  1  0.248791  0.384980  0.473024  1
  Fe  Fe74  1  0.248791  0.002312  0.498524  1
  Fe  Fe75  1  0.248791  0.767242  0.446654  1
  Fe  Fe76  1  0.748791  0.214224  0.475118  1
  Fe  Fe77  1  0.748791  0.831505  0.500487  1
  Fe  Fe78  1  0.748791  0.597203  0.449007  1
  Fe  Fe79  1  0.248791  0.418581  0.425752  1
  Fe  Fe80  1  0.248791  0.036128  0.450972  1
  Fe  Fe81  1  0.248791  0.652990  0.476636  1
  Fe  Fe82  1  0.748791  0.247972  0.427888  1
  Fe  Fe83  1  0.748791  0.865362  0.453030  1
  Fe  Fe84  1  0.748791  0.482311  0.478945  1
  Fe  Fe85  1  0.426559  0.241728  0.458868  1
  Fe  Fe86  1  0.426380  0.858957  0.483999  1
  Fe  Fe87  1  0.426221  0.624635  0.432623  1
  Fe  Fe88  1  0.571357  0.351781  0.488363  1
  Fe  Fe89  1  0.571020  0.118067  0.436579  1
  Fe  Fe90  1  0.571204  0.734558  0.462025  1
  Fe  Fe91  1  0.071970  0.133185  0.489438  1
  Fe  Fe92  1  0.071595  0.898530  0.437779  1
  Fe  Fe93  1  0.071201  0.515873  0.463745  1
  Fe  Fe94  1  0.926237  0.391068  0.441926  1
  Fe  Fe95  1  0.926456  0.008627  0.467466  1
  Fe  Fe96  1  0.926223  0.625729  0.493233  1
  Fe  Fe97  1  0.571344  0.391068  0.441926  1
  Fe  Fe98  1  0.571125  0.008627  0.467466  1
  Fe  Fe99  1  0.571358  0.625729  0.493233  1
  Fe  Fe100  1  0.425612  0.133185  0.489438  1
  Fe  Fe101  1  0.425986  0.898530  0.437779  1
  Fe  Fe102  1  0.426380  0.515873  0.463745  1
  Fe  Fe103  1  0.926224  0.351781  0.488363  1
  Fe  Fe104  1  0.926562  0.118067  0.436579  1
  Fe  Fe105  1  0.926377  0.734558  0.462025  1
  Fe  Fe106  1  0.071023  0.241728  0.458868  1
  Fe  Fe107  1  0.071201  0.858957  0.483999  1
  Fe  Fe108  1  0.071360  0.624635  0.432623  1
  Fe  Fe109  1  0.248791  0.236731  0.550242  1
  Fe  Fe110  1  0.248791  0.854120  0.575384  1
  Fe  Fe111  1  0.248791  0.619780  0.524326  1
  Fe  Fe112  1  0.748791  0.065964  0.552300  1
  Fe  Fe113  1  0.748791  0.683510  0.577519  1
  Fe  Fe114  1  0.748791  0.449102  0.526636  1
  Fe  Fe115  1  0.248791  0.270586  0.502785  1
  Fe  Fe116  1  0.248791  0.887868  0.528154  1
  Fe  Fe117  1  0.248791  0.504889  0.554265  1
  Fe  Fe118  1  0.748791  0.099780  0.504748  1
  Fe  Fe119  1  0.748791  0.717113  0.530248  1
  Fe  Fe120  1  0.748791  0.334850  0.556618  1
  Fe  Fe121  1  0.426456  0.093465  0.535806  1
  Fe  Fe122  1  0.426237  0.711024  0.561345  1
  Fe  Fe123  1  0.426223  0.476363  0.510039  1
  Fe  Fe124  1  0.571595  0.203561  0.565494  1
  Fe  Fe125  1  0.571970  0.968908  0.513835  1
  Fe  Fe126  1  0.571200  0.586219  0.539526  1
  Fe  Fe127  1  0.071020  0.984024  0.566694  1
  Fe  Fe128  1  0.071357  0.750311  0.514909  1
  Fe  Fe129  1  0.071204  0.367534  0.541247  1
  Fe  Fe130  1  0.926380  0.243135  0.519273  1
  Fe  Fe131  1  0.926558  0.860363  0.544403  1
  Fe  Fe132  1  0.926221  0.477456  0.570648  1
  Fe  Fe133  1  0.571201  0.243135  0.519273  1
  Fe  Fe134  1  0.571023  0.860363  0.544403  1
  Fe  Fe135  1  0.571360  0.477456  0.570648  1
  Fe  Fe136  1  0.426562  0.984024  0.566694  1
  Fe  Fe137  1  0.426224  0.750311  0.514909  1
  Fe  Fe138  1  0.426377  0.367534  0.541247  1
  Fe  Fe139  1  0.925986  0.203561  0.565494  1
  Fe  Fe140  1  0.925611  0.968908  0.513835  1
  Fe  Fe141  1  0.926381  0.586219  0.539526  1
  Fe  Fe142  1  0.071126  0.093465  0.535806  1
  Fe  Fe143  1  0.071344  0.711024  0.561345  1
  Fe  Fe144  1  0.071358  0.476363  0.510039  1
  Fe  Fe145  1  0.248791  0.089962  0.626120  1
  Fe  Fe146  1  0.248791  0.708791  0.652110  1
  Fe  Fe147  1  0.248791  0.472477  0.601322  1
  Fe  Fe148  1  0.748791  0.917229  0.628490  1
  Fe  Fe149  1  0.748791  0.537548  0.654891  1
  Fe  Fe150  1  0.748791  0.300004  0.603324  1
  Fe  Fe151  1  0.248791  0.122494  0.579935  1
  Fe  Fe152  1  0.248791  0.740925  0.605384  1
  Fe  Fe153  1  0.248791  0.362060  0.630935  1
  Fe  Fe154  1  0.748791  0.953815  0.582171  1
  Fe  Fe155  1  0.748791  0.570898  0.607763  1
  Fe  Fe156  1  0.748791  0.190446  0.633737  1
  Fe  Fe157  1  0.423574  0.947061  0.614213  1
  Fe  Fe158  1  0.423718  0.567009  0.640456  1
  Fe  Fe159  1  0.424352  0.328779  0.588244  1
  Fe  Fe160  1  0.573686  0.061923  0.642308  1
  Fe  Fe161  1  0.570770  0.822989  0.590398  1
  Fe  Fe162  1  0.571584  0.441953  0.616731  1
  Fe  Fe163  1  0.071142  0.833915  0.643354  1
  Fe  Fe164  1  0.071425  0.601310  0.592533  1
  Fe  Fe165  1  0.072306  0.215516  0.618356  1
  Fe  Fe166  1  0.926894  0.094453  0.596061  1
  Fe  Fe167  1  0.926805  0.712589  0.620909  1
  Fe  Fe168  1  0.924329  0.331944  0.645425  1
  Fe  Fe169  1  0.570687  0.094453  0.596061  1
  Fe  Fe170  1  0.570776  0.712589  0.620909  1
  Fe  Fe171  1  0.573252  0.331944  0.645425  1
  Fe  Fe172  1  0.426439  0.833915  0.643354  1
  Fe  Fe173  1  0.426156  0.601310  0.592533  1
  Fe  Fe174  1  0.425276  0.215516  0.618356  1
  Fe  Fe175  1  0.923895  0.061923  0.642308  1
  Fe  Fe176  1  0.926811  0.822989  0.590398  1
  Fe  Fe177  1  0.925997  0.441953  0.616731  1
  Fe  Fe178  1  0.074007  0.947061  0.614213  1
  Fe  Fe179  1  0.073864  0.567009  0.640456  1
  Fe  Fe180  1  0.073229  0.328779  0.588244  1
  Fe  Fe181  1  0.248791  0.946077  0.701838  1
  Fe  Fe182  1  0.248791  0.564965  0.728069  1
  Fe  Fe183  1  0.248791  0.329119  0.676236  1
  Fe  Fe184  1  0.748791  0.779451  0.706505  1
  Fe  Fe185  1  0.748791  0.398818  0.732649  1
  Fe  Fe186  1  0.748791  0.156955  0.679502  1
  Fe  Fe187  1  0.248791  0.984167  0.656014  1
  Fe  Fe188  1  0.248791  0.603886  0.682069  1
  Fe  Fe189  1  0.248791  0.227811  0.707106  1
  Fe  Fe190  1  0.748791  0.808568  0.658430  1
  Fe  Fe191  1  0.748791  0.432788  0.684864  1
  Fe  Fe192  1  0.748791  0.049798  0.710659  1
  Fe  Fe193  1  0.425584  0.807500  0.688699  1
  Fe  Fe194  1  0.426280  0.428209  0.715035  1
  Fe  Fe195  1  0.424829  0.188064  0.665299  1
  Fe  Fe196  1  0.573912  0.922954  0.715001  1
  Fe  Fe197  1  0.570687  0.681142  0.667282  1
  Fe  Fe198  1  0.573761  0.308688  0.691329  1
  Fe  Fe199  1  0.068461  0.696372  0.719740  1
  Fe  Fe200  1  0.071782  0.454520  0.669362  1
  Fe  Fe201  1  0.072356  0.074308  0.693969  1
  Fe  Fe202  1  0.922198  0.951186  0.669700  1
  Fe  Fe203  1  0.928397  0.574222  0.698996  1
  Fe  Fe204  1  0.928300  0.197538  0.719007  1
  Fe  Fe205  1  0.575383  0.951186  0.669700  1
  Fe  Fe206  1  0.569184  0.574222  0.698996  1
  Fe  Fe207  1  0.569281  0.197538  0.719007  1
  Fe  Fe208  1  0.429120  0.696372  0.719740  1
  Fe  Fe209  1  0.425799  0.454520  0.669362  1
  Fe  Fe210  1  0.425226  0.074308  0.693969  1
  Fe  Fe211  1  0.923669  0.922954  0.715001  1
  Fe  Fe212  1  0.926894  0.681142  0.667282  1
  Fe  Fe213  1  0.923820  0.308688  0.691329  1
  Fe  Fe214  1  0.071997  0.807500  0.688699  1
  Fe  Fe215  1  0.071301  0.428209  0.715035  1
  Fe  Fe216  1  0.072753  0.188064  0.665299  1
  C  C217  1  0.248791  0.602408  0.287710  1
  C  C218  1  0.248791  0.223437  0.314973  1
  C  C219  1  0.248791  0.842309  0.339438  1
  C  C220  1  0.748791  0.763561  0.289019  1
  C  C221  1  0.748791  0.388148  0.313027  1
  C  C222  1  0.748791  0.007889  0.339027  1
  C  C223  1  0.248791  0.432169  0.305904  1
  C  C224  1  0.248791  0.055947  0.330791  1
  C  C225  1  0.248791  0.810995  0.281888  1
  C  C226  1  0.748791  0.602013  0.306431  1
  C  C227  1  0.748791  0.221757  0.332445  1
  C  C228  1  0.748791  0.980446  0.283383  1
  C  C229  1  0.248791  0.463153  0.365087  1
  C  C230  1  0.248791  0.081877  0.390246  1
  C  C231  1  0.248791  0.699890  0.416047  1
  C  C232  1  0.748791  0.630195  0.363775  1
  C  C233  1  0.748791  0.251039  0.389726  1
  C  C234  1  0.748791  0.869666  0.414873  1
  C  C235  1  0.248791  0.294831  0.383013  1
  C  C236  1  0.248791  0.912404  0.407720  1
  C  C237  1  0.248791  0.674710  0.356525  1
  C  C238  1  0.748791  0.462683  0.381228  1
  C  C239  1  0.748791  0.081617  0.407031  1
  C  C240  1  0.748791  0.843040  0.356822  1
  C  C241  1  0.248791  0.317271  0.442515  1
  C  C242  1  0.248791  0.935050  0.467903  1
  C  C243  1  0.248791  0.552223  0.493784  1
  C  C244  1  0.748791  0.487125  0.440794  1
  C  C245  1  0.748791  0.104366  0.466592  1
  C  C246  1  0.748791  0.721572  0.492089  1
  C  C247  1  0.248791  0.146116  0.459291  1
  C  C248  1  0.248791  0.763065  0.484819  1
  C  C249  1  0.248791  0.528806  0.433683  1
  C  C250  1  0.748791  0.315622  0.458402  1
  C  C251  1  0.748791  0.932689  0.483633  1
  C  C252  1  0.748791  0.698444  0.432162  1
  C  C253  1  0.248791  0.169403  0.519639  1
  C  C254  1  0.248791  0.786469  0.544869  1
  C  C255  1  0.248791  0.403648  0.571110  1
  C  C256  1  0.748791  0.339027  0.518453  1
  C  C257  1  0.748791  0.955976  0.543981  1
  C  C258  1  0.748791  0.573285  0.569589  1
  C  C259  1  0.248791  0.997726  0.536680  1
  C  C260  1  0.248791  0.614966  0.562477  1
  C  C261  1  0.248791  0.380520  0.511182  1
  C  C262  1  0.748791  0.167042  0.535369  1
  C  C263  1  0.748791  0.784822  0.560756  1
  C  C264  1  0.748791  0.549869  0.509487  1
  C  C265  1  0.248791  0.020475  0.596241  1
  C  C266  1  0.248791  0.639409  0.622042  1
  C  C267  1  0.248791  0.259054  0.646450  1
  C  C268  1  0.748791  0.189688  0.595552  1
  C  C269  1  0.748791  0.807259  0.620258  1
  C  C270  1  0.748791  0.427386  0.646754  1
  C  C271  1  0.248791  0.851054  0.613545  1
  C  C272  1  0.248791  0.471899  0.639496  1
  C  C273  1  0.248791  0.232426  0.588399  1
  C  C274  1  0.748791  0.020216  0.613026  1
  C  C275  1  0.748791  0.638945  0.638184  1
  C  C276  1  0.748791  0.402202  0.587225  1
  C  C277  1  0.248791  0.880338  0.670825  1
  C  C278  1  0.248791  0.500083  0.696840  1
  C  C279  1  0.248791  0.121650  0.719889  1
  C  C280  1  0.748791  0.046148  0.672481  1
  C  C281  1  0.748791  0.669926  0.697367  1
  C  C282  1  0.748791  0.291136  0.721389  1
  C  C283  1  0.248791  0.713948  0.690243  1
  C  C284  1  0.248791  0.338540  0.714253  1
  C  C285  1  0.248791  0.094207  0.664245  1
  C  C286  1  0.748791  0.878658  0.688298  1
  C  C287  1  0.748791  0.499790  0.715545  1
  C  C288  1  0.748791  0.259786  0.663835  1
