# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48280374
_cell_length_b   14.46635812
_cell_length_c   48.69547188
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.87808378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe108 C36'
_cell_volume   3120.05895561
_cell_formula_units_Z   36
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  0.529650  0.853347  0.332335  1
  Fe  Fe2  1  0.219435  0.237088  0.280952  1
  Fe  Fe3  1  0.371440  0.544572  0.305594  1
  Fe  Fe4  1  0.272234  0.726567  0.290479  1
  Fe  Fe5  1  0.435708  0.036321  0.316484  1
  Fe  Fe6  1  0.588707  0.343257  0.341952  1
  Fe  Fe7  1  0.284530  0.675435  0.343279  1
  Fe  Fe8  1  0.967088  0.062103  0.293335  1
  Fe  Fe9  1  0.127965  0.367001  0.318467  1
  Fe  Fe10  1  0.047219  0.882315  0.303961  1
  Fe  Fe11  1  0.195946  0.188027  0.329073  1
  Fe  Fe12  1  0.892309  0.574331  0.279322  1
  Fe  Fe13  1  0.533071  0.902380  0.279758  1
  Fe  Fe14  1  0.682892  0.209497  0.305334  1
  Fe  Fe15  1  0.834301  0.520994  0.329999  1
  Fe  Fe16  1  0.767007  0.699022  0.318907  1
  Fe  Fe17  1  0.456656  0.082019  0.268650  1
  Fe  Fe18  1  0.610723  0.387671  0.293181  1
  Fe  Fe19  1  0.993103  0.778029  0.409051  1
  Fe  Fe20  1  0.684516  0.161437  0.358288  1
  Fe  Fe21  1  0.840663  0.470813  0.383433  1
  Fe  Fe22  1  0.743641  0.651588  0.367366  1
  Fe  Fe23  1  0.898774  0.960645  0.393579  1
  Fe  Fe24  1  0.053025  0.270797  0.418952  1
  Fe  Fe25  1  0.750431  0.600698  0.420102  1
  Fe  Fe26  1  0.438026  0.984050  0.369466  1
  Fe  Fe27  1  0.593116  0.293236  0.394886  1
  Fe  Fe28  1  0.507123  0.805963  0.380441  1
  Fe  Fe29  1  0.661041  0.115551  0.406383  1
  Fe  Fe30  1  0.352097  0.496831  0.354234  1
  Fe  Fe31  1  0.990331  0.829884  0.356441  1
  Fe  Fe32  1  0.144837  0.138641  0.382242  1
  Fe  Fe33  1  0.298960  0.447492  0.407448  1
  Fe  Fe34  1  0.230920  0.623504  0.395584  1
  Fe  Fe35  1  0.920968  0.007113  0.345465  1
  Fe  Fe36  1  0.077780  0.316075  0.370530  1
  Fe  Fe37  1  0.456124  0.705020  0.486035  1
  Fe  Fe38  1  0.147748  0.088267  0.434866  1
  Fe  Fe39  1  0.302478  0.397284  0.460481  1
  Fe  Fe40  1  0.206742  0.578781  0.444441  1
  Fe  Fe41  1  0.361675  0.886738  0.470228  1
  Fe  Fe42  1  0.516983  0.196498  0.496038  1
  Fe  Fe43  1  0.211886  0.527817  0.497352  1
  Fe  Fe44  1  0.901938  0.910058  0.446129  1
  Fe  Fe45  1  0.056647  0.219627  0.471886  1
  Fe  Fe46  1  0.970410  0.732166  0.457123  1
  Fe  Fe47  1  0.125185  0.041566  0.483103  1
  Fe  Fe48  1  0.815863  0.424087  0.431642  1
  Fe  Fe49  1  0.455630  0.754806  0.433120  1
  Fe  Fe50  1  0.608061  0.065055  0.459017  1
  Fe  Fe51  1  0.762696  0.374063  0.484581  1
  Fe  Fe52  1  0.693068  0.550451  0.473079  1
  Fe  Fe53  1  0.385041  0.933325  0.421992  1
  Fe  Fe54  1  0.539352  0.242503  0.447749  1
  Fe  Fe55  1  0.919308  0.631678  0.563074  1
  Fe  Fe56  1  0.611095  0.014079  0.511618  1
  Fe  Fe57  1  0.766050  0.323493  0.537538  1
  Fe  Fe58  1  0.670415  0.505269  0.521616  1
  Fe  Fe59  1  0.824464  0.813288  0.547012  1
  Fe  Fe60  1  0.979354  0.122318  0.572703  1
  Fe  Fe61  1  0.677307  0.454890  0.574562  1
  Fe  Fe62  1  0.365185  0.835996  0.522878  1
  Fe  Fe63  1  0.519526  0.145454  0.548623  1
  Fe  Fe64  1  0.433266  0.658530  0.534199  1
  Fe  Fe65  1  0.587750  0.967401  0.559848  1
  Fe  Fe66  1  0.279342  0.350629  0.508679  1
  Fe  Fe67  1  0.916799  0.681658  0.510155  1
  Fe  Fe68  1  0.070952  0.990555  0.535757  1
  Fe  Fe69  1  0.228175  0.300700  0.561602  1
  Fe  Fe70  1  0.156118  0.477009  0.550242  1
  Fe  Fe71  1  0.848502  0.859179  0.498658  1
  Fe  Fe72  1  0.003182  0.168903  0.524500  1
  Fe  Fe73  1  0.382456  0.558932  0.640473  1
  Fe  Fe74  1  0.073224  0.940149  0.588397  1
  Fe  Fe75  1  0.229005  0.249570  0.614169  1
  Fe  Fe76  1  0.135264  0.432105  0.599039  1
  Fe  Fe77  1  0.289028  0.739736  0.624191  1
  Fe  Fe78  1  0.441970  0.048651  0.649380  1
  Fe  Fe79  1  0.137422  0.380323  0.651347  1
  Fe  Fe80  1  0.827873  0.762392  0.599879  1
  Fe  Fe81  1  0.982355  0.071545  0.625356  1
  Fe  Fe82  1  0.897817  0.585091  0.611231  1
  Fe  Fe83  1  0.051295  0.894182  0.636503  1
  Fe  Fe84  1  0.743311  0.277431  0.585659  1
  Fe  Fe85  1  0.379839  0.608325  0.587277  1
  Fe  Fe86  1  0.534253  0.916991  0.612581  1
  Fe  Fe87  1  0.688599  0.225787  0.638286  1
  Fe  Fe88  1  0.620231  0.404064  0.627283  1
  Fe  Fe89  1  0.310448  0.785024  0.575758  1
  Fe  Fe90  1  0.466219  0.094858  0.601185  1
  Fe  Fe91  1  0.846933  0.481098  0.715794  1
  Fe  Fe92  1  0.535344  0.867553  0.665625  1
  Fe  Fe93  1  0.693522  0.173776  0.690784  1
  Fe  Fe94  1  0.597138  0.356696  0.675737  1
  Fe  Fe95  1  0.749461  0.667776  0.701529  1
  Fe  Fe96  1  0.902722  0.973707  0.726075  1
  Fe  Fe97  1  0.562657  0.295908  0.725836  1
  Fe  Fe98  1  0.286595  0.688028  0.676293  1
  Fe  Fe99  1  0.433489  0.993673  0.701459  1
  Fe  Fe100  1  0.355078  0.511564  0.688896  1
  Fe  Fe101  1  0.510804  0.818552  0.713780  1
  Fe  Fe102  1  0.205942  0.202342  0.662296  1
  Fe  Fe103  1  0.842324  0.534945  0.664645  1
  Fe  Fe104  1  1.001069  0.846045  0.689459  1
  Fe  Fe105  1  0.162058  0.154278  0.715110  1
  Fe  Fe106  1  0.075204  0.329584  0.704113  1
  Fe  Fe107  1  0.773263  0.712305  0.652815  1
  Fe  Fe108  1  0.928671  0.019665  0.678235  1
  C  C109  1  0.148752  0.777678  0.324297  1
  C  C110  1  0.839381  0.161603  0.272420  1
  C  C111  1  0.992634  0.466640  0.298200  1
  C  C112  1  0.738658  0.957049  0.311845  1
  C  C113  1  0.891799  0.264073  0.337268  1
  C  C114  1  0.580011  0.649227  0.285438  1
  C  C115  1  0.612513  0.702256  0.400953  1
  C  C116  1  0.303513  0.085923  0.350194  1
  C  C117  1  0.459814  0.395012  0.375465  1
  C  C118  1  0.202104  0.881741  0.388562  1
  C  C119  1  0.356306  0.191705  0.414236  1
  C  C120  1  0.046870  0.572804  0.362094  1
  C  C121  1  0.075242  0.629260  0.478040  1
  C  C122  1  0.767053  0.012178  0.427010  1
  C  C123  1  0.921767  0.321322  0.452553  1
  C  C124  1  0.665143  0.807887  0.465211  1
  C  C125  1  0.820245  0.117557  0.491043  1
  C  C126  1  0.510438  0.499963  0.439514  1
  C  C127  1  0.538336  0.555808  0.555184  1
  C  C128  1  0.230433  0.938047  0.503713  1
  C  C129  1  0.385275  0.247709  0.529519  1
  C  C130  1  0.128193  0.734416  0.542191  1
  C  C131  1  0.282775  0.043406  0.567760  1
  C  C132  1  0.974000  0.426421  0.516668  1
  C  C133  1  0.001884  0.482910  0.632519  1
  C  C134  1  0.692545  0.864029  0.580554  1
  C  C135  1  0.848295  0.173694  0.606183  1
  C  C136  1  0.592380  0.660761  0.619295  1
  C  C137  1  0.745714  0.969757  0.644611  1
  C  C138  1  0.438375  0.353311  0.593715  1
  C  C139  1  0.459763  0.407109  0.709115  1
  C  C140  1  0.155349  0.791408  0.657524  1
  C  C141  1  0.310395  0.098936  0.683004  1
  C  C142  1  0.052293  0.588572  0.696655  1
  C  C143  1  0.206150  0.894112  0.722315  1
  C  C144  1  0.900488  0.278011  0.670357  1
