# generated using pymatgen
data_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52607372
_cell_length_b   8.52904714
_cell_length_c   49.84327740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe112 C28'
_cell_volume   3551.33634372
_cell_formula_units_Z   28
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  0.790861  0.790528  0.309797  1
  Fe  Fe2  1  0.289606  0.289282  0.309809  1
  Fe  Fe3  1  0.205835  0.707154  0.340885  1
  Fe  Fe4  1  0.707447  0.205542  0.340886  1
  Fe  Fe5  1  0.839244  0.083970  0.298600  1
  Fe  Fe6  1  0.327043  0.590749  0.299047  1
  Fe  Fe7  1  0.241579  0.006832  0.329755  1
  Fe  Fe8  1  0.738508  0.506298  0.328900  1
  Fe  Fe9  1  0.113740  0.113520  0.285218  1
  Fe  Fe10  1  0.634355  0.634135  0.283240  1
  Fe  Fe11  1  0.554112  0.053051  0.313263  1
  Fe  Fe12  1  0.053257  0.553897  0.313263  1
  Fe  Fe13  1  0.084171  0.839026  0.298589  1
  Fe  Fe14  1  0.590966  0.326761  0.299037  1
  Fe  Fe15  1  0.506497  0.738255  0.328889  1
  Fe  Fe16  1  0.007031  0.241331  0.329746  1
  Fe  Fe17  1  0.621746  0.621475  0.372247  1
  Fe  Fe18  1  0.121923  0.121650  0.372279  1
  Fe  Fe19  1  0.038668  0.538303  0.403622  1
  Fe  Fe20  1  0.538554  0.038415  0.403622  1
  Fe  Fe21  1  0.652405  0.924256  0.360616  1
  Fe  Fe22  1  0.153267  0.423739  0.360576  1
  Fe  Fe23  1  0.070476  0.839968  0.391892  1
  Fe  Fe24  1  0.569761  0.340392  0.391938  1
  Fe  Fe25  1  0.968815  0.968626  0.343835  1
  Fe  Fe26  1  0.469639  0.469448  0.343245  1
  Fe  Fe27  1  0.385788  0.885564  0.374673  1
  Fe  Fe28  1  0.885734  0.385618  0.374673  1
  Fe  Fe29  1  0.924431  0.652180  0.360605  1
  Fe  Fe30  1  0.423914  0.153046  0.360566  1
  Fe  Fe31  1  0.340548  0.569560  0.391928  1
  Fe  Fe32  1  0.840124  0.070273  0.391882  1
  Fe  Fe33  1  0.455266  0.455032  0.434863  1
  Fe  Fe34  1  0.955197  0.954963  0.434854  1
  Fe  Fe35  1  0.871781  0.371540  0.466148  1
  Fe  Fe36  1  0.371755  0.871566  0.466148  1
  Fe  Fe37  1  0.486584  0.756856  0.423100  1
  Fe  Fe38  1  0.986308  0.256901  0.423078  1
  Fe  Fe39  1  0.902839  0.673515  0.454380  1
  Fe  Fe40  1  0.402786  0.173600  0.454396  1
  Fe  Fe41  1  0.802352  0.802200  0.406314  1
  Fe  Fe42  1  0.302314  0.302164  0.406216  1
  Fe  Fe43  1  0.218982  0.718786  0.437408  1
  Fe  Fe44  1  0.718918  0.218849  0.437408  1
  Fe  Fe45  1  0.756993  0.486402  0.423090  1
  Fe  Fe46  1  0.257037  0.986125  0.423067  1
  Fe  Fe47  1  0.173718  0.402623  0.454386  1
  Fe  Fe48  1  0.673634  0.902675  0.454370  1
  Fe  Fe49  1  0.288434  0.288236  0.497424  1
  Fe  Fe50  1  0.788458  0.788260  0.497443  1
  Fe  Fe51  1  0.705001  0.204883  0.528683  1
  Fe  Fe52  1  0.205063  0.704821  0.528683  1
  Fe  Fe53  1  0.319646  0.590157  0.485686  1
  Fe  Fe54  1  0.819633  0.090152  0.485679  1
  Fe  Fe55  1  0.736226  0.506907  0.516932  1
  Fe  Fe56  1  0.236168  0.006811  0.516943  1
  Fe  Fe57  1  0.635608  0.635493  0.468660  1
  Fe  Fe58  1  0.135566  0.135451  0.468677  1
  Fe  Fe59  1  0.052198  0.552137  0.499997  1
  Fe  Fe60  1  0.552234  0.052101  0.499997  1
  Fe  Fe61  1  0.590257  0.319501  0.485676  1
  Fe  Fe62  1  0.090252  0.819487  0.485669  1
  Fe  Fe63  1  0.006894  0.236041  0.516933  1
  Fe  Fe64  1  0.506989  0.736099  0.516922  1
  Fe  Fe65  1  0.121732  0.121571  0.560069  1
  Fe  Fe66  1  0.621629  0.621467  0.559912  1
  Fe  Fe67  1  0.538461  0.038243  0.591335  1
  Fe  Fe68  1  0.038385  0.538317  0.591335  1
  Fe  Fe69  1  0.152819  0.423324  0.548256  1
  Fe  Fe70  1  0.652822  0.923535  0.548228  1
  Fe  Fe71  1  0.569351  0.339967  0.579495  1
  Fe  Fe72  1  0.069637  0.839929  0.579502  1
  Fe  Fe73  1  0.468758  0.468679  0.531232  1
  Fe  Fe74  1  0.968869  0.968790  0.531259  1
  Fe  Fe75  1  0.885642  0.385275  0.562534  1
  Fe  Fe76  1  0.385335  0.885582  0.562534  1
  Fe  Fe77  1  0.423388  0.152710  0.548246  1
  Fe  Fe78  1  0.923600  0.652713  0.548218  1
  Fe  Fe79  1  0.839974  0.069546  0.579492  1
  Fe  Fe80  1  0.340013  0.569260  0.579485  1
  Fe  Fe81  1  0.954252  0.954130  0.622126  1
  Fe  Fe82  1  0.454965  0.454844  0.622507  1
  Fe  Fe83  1  0.371624  0.871522  0.653988  1
  Fe  Fe84  1  0.871628  0.371520  0.653987  1
  Fe  Fe85  1  0.985799  0.257560  0.610705  1
  Fe  Fe86  1  0.486264  0.756742  0.610816  1
  Fe  Fe87  1  0.402634  0.173723  0.642232  1
  Fe  Fe88  1  0.902395  0.672893  0.641916  1
  Fe  Fe89  1  0.302131  0.302090  0.593815  1
  Fe  Fe90  1  0.801886  0.801847  0.593836  1
  Fe  Fe91  1  0.718365  0.219218  0.625028  1
  Fe  Fe92  1  0.219239  0.718342  0.625028  1
  Fe  Fe93  1  0.257587  0.985727  0.610695  1
  Fe  Fe94  1  0.756767  0.486190  0.610805  1
  Fe  Fe95  1  0.672898  0.902344  0.641906  1
  Fe  Fe96  1  0.173730  0.402582  0.642222  1
  Fe  Fe97  1  0.787358  0.787268  0.684013  1
  Fe  Fe98  1  0.290735  0.290639  0.686907  1
  Fe  Fe99  1  0.207887  0.710833  0.716828  1
  Fe  Fe100  1  0.710897  0.207814  0.716827  1
  Fe  Fe101  1  0.821076  0.089173  0.673499  1
  Fe  Fe102  1  0.319588  0.592441  0.673296  1
  Fe  Fe103  1  0.232464  0.001980  0.704062  1
  Fe  Fe104  1  0.736384  0.510848  0.704034  1
  Fe  Fe105  1  0.135029  0.135026  0.656541  1
  Fe  Fe106  1  0.634810  0.634811  0.656354  1
  Fe  Fe107  1  0.556019  0.049960  0.687633  1
  Fe  Fe108  1  0.049950  0.556025  0.687635  1
  Fe  Fe109  1  0.089155  0.821037  0.673488  1
  Fe  Fe110  1  0.592409  0.319555  0.673290  1
  Fe  Fe111  1  0.510802  0.736367  0.704024  1
  Fe  Fe112  1  0.002022  0.232474  0.704049  1
  C  C113  1  0.833342  0.833120  0.343924  1
  C  C114  1  0.499900  0.499630  0.280466  1
  C  C115  1  0.418796  0.918739  0.312013  1
  C  C116  1  0.918986  0.418541  0.312012  1
  C  C117  1  0.666949  0.666767  0.406093  1
  C  C118  1  0.334290  0.334069  0.343771  1
  C  C119  1  0.250757  0.749719  0.374866  1
  C  C120  1  0.749920  0.250556  0.374867  1
  C  C121  1  0.500181  0.500037  0.468725  1
  C  C122  1  0.166900  0.166719  0.406137  1
  C  C123  1  0.083581  0.583307  0.437489  1
  C  C124  1  0.583469  0.083418  0.437489  1
  C  C125  1  0.333336  0.333228  0.531288  1
  C  C126  1  1.000144  0.999999  0.468714  1
  C  C127  1  0.916816  0.416651  0.500002  1
  C  C128  1  0.416777  0.916689  0.500002  1
  C  C129  1  0.166717  0.166645  0.593933  1
  C  C130  1  0.833448  0.833340  0.531301  1
  C  C131  1  0.749960  0.250071  0.562535  1
  C  C132  1  0.250162  0.749870  0.562535  1
  C  C133  1  0.999557  0.999526  0.655909  1
  C  C134  1  0.666466  0.666395  0.593779  1
  C  C135  1  0.583063  0.083686  0.625196  1
  C  C136  1  0.083736  0.583012  0.625195  1
  C  C137  1  0.836152  0.836162  0.720311  1
  C  C138  1  0.499417  0.499382  0.656397  1
  C  C139  1  0.417166  0.918085  0.687724  1
  C  C140  1  0.918098  0.417154  0.687724  1
