# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64005283
_cell_length_b   13.89177011
_cell_length_c   48.30871415
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   76.64972835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe168 C56'
_cell_volume   4335.67797875
_cell_formula_units_Z   56
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  0.140906  0.102363  0.297801  1
  Fe  Fe2  1  0.908255  0.577592  0.333169  1
  Fe  Fe3  1  0.691796  0.859639  0.289346  1
  Fe  Fe4  1  0.468752  0.331637  0.326027  1
  Fe  Fe5  1  0.463802  0.111404  0.274516  1
  Fe  Fe6  1  0.220882  0.597206  0.309611  1
  Fe  Fe7  1  0.010256  0.876703  0.266905  1
  Fe  Fe8  1  0.774206  0.352466  0.301706  1
  Fe  Fe9  1  0.535948  0.998645  0.316037  1
  Fe  Fe10  1  0.747654  0.527133  0.282286  1
  Fe  Fe11  1  0.287905  0.954464  0.275764  1
  Fe  Fe12  1  0.062320  0.431705  0.309380  1
  Fe  Fe13  1  0.763811  0.188839  0.304856  1
  Fe  Fe14  1  0.973638  0.712262  0.271184  1
  Fe  Fe15  1  0.247389  0.759008  0.298613  1
  Fe  Fe16  1  0.460107  0.287673  0.278390  1
  Fe  Fe17  1  0.169756  0.918350  0.319968  1
  Fe  Fe18  1  0.378741  0.452186  0.288484  1
  Fe  Fe19  1  0.848217  0.020394  0.292773  1
  Fe  Fe20  1  0.629497  0.492628  0.326433  1
  Fe  Fe21  1  0.968966  0.735640  0.328865  1
  Fe  Fe22  1  0.140747  0.268972  0.297707  1
  Fe  Fe23  1  0.449963  0.166168  0.327381  1
  Fe  Fe24  1  0.671699  0.693792  0.297823  1
  Fe  Fe25  1  0.690316  0.043166  0.364812  1
  Fe  Fe26  1  0.464183  0.513695  0.398918  1
  Fe  Fe27  1  0.243541  0.798486  0.356957  1
  Fe  Fe28  1  0.017769  0.269449  0.391018  1
  Fe  Fe29  1  0.007903  0.062925  0.342750  1
  Fe  Fe30  1  0.778338  0.534892  0.376508  1
  Fe  Fe31  1  0.564718  0.817178  0.335338  1
  Fe  Fe32  1  0.335693  0.289701  0.368632  1
  Fe  Fe33  1  0.082563  0.939751  0.381947  1
  Fe  Fe34  1  0.300668  0.474775  0.347149  1
  Fe  Fe35  1  0.856356  0.901907  0.339873  1
  Fe  Fe36  1  0.631685  0.371932  0.374568  1
  Fe  Fe37  1  0.308362  0.126456  0.370761  1
  Fe  Fe38  1  0.503591  0.658690  0.338089  1
  Fe  Fe39  1  0.797039  0.698606  0.370637  1
  Fe  Fe40  1  0.026279  0.227362  0.340340  1
  Fe  Fe41  1  0.717127  0.863834  0.384833  1
  Fe  Fe42  1  0.945324  0.392039  0.353221  1
  Fe  Fe43  1  0.392619  0.960579  0.359169  1
  Fe  Fe44  1  0.178702  0.431355  0.392775  1
  Fe  Fe45  1  0.501628  0.674907  0.396056  1
  Fe  Fe46  1  0.720078  0.207503  0.362475  1
  Fe  Fe47  1  0.001628  0.105611  0.394527  1
  Fe  Fe48  1  0.226082  0.635042  0.364511  1
  Fe  Fe49  1  0.238392  0.983380  0.431666  1
  Fe  Fe50  1  0.012713  0.452614  0.465140  1
  Fe  Fe51  1  0.790026  0.739448  0.423973  1
  Fe  Fe52  1  0.563869  0.208660  0.457422  1
  Fe  Fe53  1  0.557498  0.003044  0.409573  1
  Fe  Fe54  1  0.331074  0.472879  0.443123  1
  Fe  Fe55  1  0.105859  0.760255  0.401899  1
  Fe  Fe56  1  0.882660  0.228859  0.435395  1
  Fe  Fe57  1  0.629218  0.878565  0.448896  1
  Fe  Fe58  1  0.855082  0.411131  0.414587  1
  Fe  Fe59  1  0.403907  0.842537  0.407914  1
  Fe  Fe60  1  0.181565  0.311556  0.441249  1
  Fe  Fe61  1  0.854428  0.065964  0.437589  1
  Fe  Fe62  1  0.066670  0.598065  0.404737  1
  Fe  Fe63  1  0.345769  0.636658  0.438430  1
  Fe  Fe64  1  0.572837  0.167273  0.405423  1
  Fe  Fe65  1  0.265612  0.802794  0.451725  1
  Fe  Fe66  1  0.492985  0.332501  0.418683  1
  Fe  Fe67  1  0.939267  0.900212  0.425736  1
  Fe  Fe68  1  0.717917  0.369235  0.459345  1
  Fe  Fe69  1  0.044511  0.615356  0.462546  1
  Fe  Fe70  1  0.267764  0.146098  0.429369  1
  Fe  Fe71  1  0.549293  0.044635  0.461352  1
  Fe  Fe72  1  0.776239  0.574566  0.429588  1
  Fe  Fe73  1  0.785377  0.922192  0.498324  1
  Fe  Fe74  1  0.559014  0.391507  0.531794  1
  Fe  Fe75  1  0.336639  0.678338  0.490719  1
  Fe  Fe76  1  0.110158  0.148066  0.524171  1
  Fe  Fe77  1  0.104430  0.942240  0.476380  1
  Fe  Fe78  1  0.877949  0.411968  0.509832  1
  Fe  Fe79  1  0.655575  0.698799  0.468757  1
  Fe  Fe80  1  0.429212  0.168114  0.502227  1
  Fe  Fe81  1  0.175598  0.817810  0.515594  1
  Fe  Fe82  1  0.402590  0.348439  0.482059  1
  Fe  Fe83  1  0.953474  0.781906  0.474557  1
  Fe  Fe84  1  0.729118  0.251051  0.507975  1
  Fe  Fe85  1  0.401638  0.005144  0.504447  1
  Fe  Fe86  1  0.623264  0.536092  0.471294  1
  Fe  Fe87  1  0.891875  0.576095  0.505207  1
  Fe  Fe88  1  0.118961  0.106473  0.472428  1
  Fe  Fe89  1  0.811998  0.741867  0.518492  1
  Fe  Fe90  1  0.038990  0.272496  0.484957  1
  Fe  Fe91  1  0.485470  0.839255  0.492576  1
  Fe  Fe92  1  0.261114  0.308400  0.525994  1
  Fe  Fe93  1  0.591324  0.554214  0.529257  1
  Fe  Fe94  1  0.812951  0.085162  0.496104  1
  Fe  Fe95  1  0.095627  0.983833  0.528123  1
  Fe  Fe96  1  0.322713  0.514211  0.495344  1
  Fe  Fe97  1  0.331928  0.861447  0.565157  1
  Fe  Fe98  1  0.108729  0.330051  0.598652  1
  Fe  Fe99  1  0.883514  0.617427  0.557428  1
  Fe  Fe100  1  0.657090  0.087262  0.590979  1
  Fe  Fe101  1  0.650719  0.881646  0.543129  1
  Fe  Fe102  1  0.424562  0.350858  0.576578  1
  Fe  Fe103  1  0.201875  0.637692  0.535411  1
  Fe  Fe104  1  0.976196  0.106926  0.568885  1
  Fe  Fe105  1  0.721603  0.757805  0.581869  1
  Fe  Fe106  1  0.948976  0.287512  0.548826  1
  Fe  Fe107  1  0.496671  0.721071  0.541207  1
  Fe  Fe108  1  0.275321  0.190094  0.574815  1
  Fe  Fe109  1  0.946825  0.944208  0.571183  1
  Fe  Fe110  1  0.170077  0.474950  0.538005  1
  Fe  Fe111  1  0.438350  0.515740  0.570963  1
  Fe  Fe112  1  0.665295  0.045671  0.539199  1
  Fe  Fe113  1  0.359506  0.679175  0.585964  1
  Fe  Fe114  1  0.585370  0.211741  0.551655  1
  Fe  Fe115  1  0.033023  0.778749  0.559302  1
  Fe  Fe116  1  0.810681  0.247769  0.592637  1
  Fe  Fe117  1  0.147919  0.492241  0.595815  1
  Fe  Fe118  1  0.360160  0.024342  0.562962  1
  Fe  Fe119  1  0.641752  0.923033  0.595129  1
  Fe  Fe120  1  0.868820  0.453648  0.562121  1
  Fe  Fe121  1  0.878895  0.800604  0.631920  1
  Fe  Fe122  1  0.649870  0.273128  0.665213  1
  Fe  Fe123  1  0.436251  0.555414  0.624043  1
  Fe  Fe124  1  0.206685  0.027381  0.657801  1
  Fe  Fe125  1  0.196819  0.820857  0.609533  1
  Fe  Fe126  1  0.971047  0.291820  0.643594  1
  Fe  Fe127  1  0.750405  0.576611  0.601633  1
  Fe  Fe128  1  0.524272  0.047140  0.635740  1
  Fe  Fe129  1  0.269264  0.698267  0.647331  1
  Fe  Fe130  1  0.497461  0.226472  0.615718  1
  Fe  Fe131  1  0.035886  0.658951  0.607776  1
  Fe  Fe132  1  0.821969  0.129727  0.641382  1
  Fe  Fe133  1  0.494510  0.882803  0.638076  1
  Fe  Fe134  1  0.712960  0.415398  0.604495  1
  Fe  Fe135  1  0.988506  0.455264  0.636041  1
  Fe  Fe136  1  0.212960  0.984695  0.606024  1
  Fe  Fe137  1  0.913921  0.615531  0.653403  1
  Fe  Fe138  1  0.132025  0.150555  0.618604  1
  Fe  Fe139  1  0.582903  0.718374  0.625983  1
  Fe  Fe140  1  0.358232  0.188399  0.660678  1
  Fe  Fe141  1  0.710997  0.431616  0.662462  1
  Fe  Fe142  1  0.906226  0.963850  0.629790  1
  Fe  Fe143  1  0.188310  0.862944  0.660211  1
  Fe  Fe144  1  0.417549  0.391700  0.629914  1
  Fe  Fe145  1  0.440383  0.737840  0.698845  1
  Fe  Fe146  1  0.204332  0.213603  0.733646  1
  Fe  Fe147  1  0.993706  0.493099  0.690940  1
  Fe  Fe148  1  0.750786  0.978902  0.726035  1
  Fe  Fe149  1  0.745836  0.758669  0.674525  1
  Fe  Fe150  1  0.522792  0.230667  0.711205  1
  Fe  Fe151  1  0.306333  0.512714  0.667382  1
  Fe  Fe152  1  0.073682  0.987943  0.702750  1
  Fe  Fe153  1  0.835847  0.638120  0.712067  1
  Fe  Fe154  1  0.044832  0.171955  0.680583  1
  Fe  Fe155  1  0.585091  0.597678  0.674118  1
  Fe  Fe156  1  0.366371  0.069912  0.707779  1
  Fe  Fe157  1  0.073841  0.821334  0.702844  1
  Fe  Fe158  1  0.245622  0.354666  0.671686  1
  Fe  Fe159  1  0.542889  0.396514  0.702728  1
  Fe  Fe160  1  0.764625  0.924138  0.673170  1
  Fe  Fe161  1  0.466934  0.563173  0.718265  1
  Fe  Fe162  1  0.678640  0.091661  0.684514  1
  Fe  Fe163  1  0.152268  0.658601  0.691171  1
  Fe  Fe164  1  0.926683  0.135842  0.724787  1
  Fe  Fe165  1  0.240951  0.378044  0.729367  1
  Fe  Fe166  1  0.450777  0.901467  0.695695  1
  Fe  Fe167  1  0.754481  0.802633  0.722161  1
  Fe  Fe168  1  0.967199  0.331298  0.701938  1
  C  C169  1  0.282788  0.071447  0.332482  1
  C  C170  1  0.501577  0.599404  0.300536  1
  C  C171  1  0.963323  0.846617  0.304869  1
  C  C172  1  0.179378  0.376598  0.274855  1
  C  C173  1  0.735993  0.078212  0.327221  1
  C  C174  1  0.949105  0.604381  0.294828  1
  C  C175  1  0.418930  0.852730  0.301143  1
  C  C176  1  0.616874  0.382511  0.268162  1
  C  C177  1  0.832684  0.011583  0.399415  1
  C  C178  1  0.056721  0.540363  0.367082  1
  C  C179  1  0.512617  0.786586  0.373084  1
  C  C180  1  0.745368  0.317810  0.339773  1
  C  C181  1  0.285958  0.017107  0.394021  1
  C  C182  1  0.507822  0.545095  0.360980  1
  C  C183  1  0.966672  0.792915  0.367101  1
  C  C184  1  0.190639  0.322659  0.334253  1
  C  C185  1  0.379674  0.950973  0.466320  1
  C  C186  1  0.607961  0.479776  0.433326  1
  C  C187  1  0.060972  0.726434  0.439624  1
  C  C188  1  0.289594  0.256102  0.406336  1
  C  C189  1  0.833398  0.956032  0.460701  1
  C  C190  1  0.060606  0.485045  0.427400  1
  C  C191  1  0.514658  0.730937  0.434065  1
  C  C192  1  0.741496  0.261495  0.400737  1
  C  C193  1  0.926047  0.890125  0.533035  1
  C  C194  1  0.153683  0.420050  0.499807  1
  C  C195  1  0.607341  0.665533  0.506420  1
  C  C196  1  0.835051  0.195030  0.473033  1
  C  C197  1  0.379537  0.895276  0.527518  1
  C  C198  1  0.607247  0.424773  0.494131  1
  C  C199  1  0.060906  0.670256  0.500744  1
  C  C200  1  0.288541  0.200181  0.467516  1
  C  C201  1  0.473092  0.828811  0.599814  1
  C  C202  1  0.699930  0.359369  0.566486  1
  C  C203  1  0.153982  0.605261  0.573151  1
  C  C204  1  0.381190  0.134274  0.539850  1
  C  C205  1  0.924994  0.834204  0.594215  1
  C  C206  1  0.153616  0.363872  0.560927  1
  C  C207  1  0.606627  0.610530  0.567225  1
  C  C208  1  0.834914  0.139333  0.534231  1
  C  C209  1  0.023949  0.767647  0.666298  1
  C  C210  1  0.247917  0.297391  0.633450  1
  C  C211  1  0.706766  0.545211  0.639571  1
  C  C212  1  0.928630  0.073199  0.606530  1
  C  C213  1  0.469220  0.772496  0.660778  1
  C  C214  1  0.701971  0.303720  0.627467  1
  C  C215  1  0.157867  0.549943  0.633469  1
  C  C216  1  0.381904  0.078723  0.601136  1
  C  C217  1  0.597714  0.707795  0.732389  1
  C  C218  1  0.795659  0.237576  0.699408  1
  C  C219  1  0.265483  0.485925  0.705723  1
  C  C220  1  0.478595  0.012094  0.673331  1
  C  C221  1  0.035211  0.713708  0.725696  1
  C  C222  1  0.251265  0.243689  0.695683  1
  C  C223  1  0.713011  0.490902  0.700015  1
  C  C224  1  0.931800  0.018859  0.668069  1
