# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83712739
_cell_length_b   10.91387360
_cell_length_c   47.28467701
_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   'Fe96 C32'
_cell_volume   2496.24306817
_cell_formula_units_Z   32
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  0.176934  0.107202  0.365839  1
  Fe  Fe2  1  0.188245  0.429300  0.307604  1
  Fe  Fe3  1  0.660601  0.054322  0.286320  1
  Fe  Fe4  1  0.674768  0.729510  0.344824  1
  Fe  Fe5  1  0.314212  0.270282  0.338645  1
  Fe  Fe6  1  0.312440  0.943183  0.393461  1
  Fe  Fe7  1  0.814066  0.567440  0.373100  1
  Fe  Fe8  1  0.827404  0.895592  0.316636  1
  Fe  Fe9  1  0.653991  0.106340  0.337008  1
  Fe  Fe10  1  0.657790  0.779461  0.392413  1
  Fe  Fe11  1  0.159855  0.054572  0.318991  1
  Fe  Fe12  1  0.158015  0.732112  0.374746  1
  Fe  Fe13  1  0.840205  0.391564  0.347728  1
  Fe  Fe14  1  0.836299  0.718697  0.291985  1
  Fe  Fe15  1  0.331716  0.447049  0.363833  1
  Fe  Fe16  1  0.326230  0.775724  0.306393  1
  Fe  Fe17  1  0.332508  0.219638  0.291946  1
  Fe  Fe18  1  0.337030  0.893449  0.346575  1
  Fe  Fe19  1  0.835460  0.268759  0.308810  1
  Fe  Fe20  1  0.832045  0.942887  0.364694  1
  Fe  Fe21  1  0.157360  0.284107  0.391440  1
  Fe  Fe22  1  0.161465  0.610591  0.335955  1
  Fe  Fe23  1  0.662773  0.227513  0.375501  1
  Fe  Fe24  1  0.650960  0.554502  0.319720  1
  Fe  Fe25  1  0.177219  0.455786  0.476964  1
  Fe  Fe26  1  0.177180  0.781851  0.421523  1
  Fe  Fe27  1  0.677950  0.404999  0.400955  1
  Fe  Fe28  1  0.677123  0.079518  0.456414  1
  Fe  Fe29  1  0.312786  0.618705  0.449203  1
  Fe  Fe30  1  0.313111  0.292347  0.504541  1
  Fe  Fe31  1  0.812887  0.916498  0.484136  1
  Fe  Fe32  1  0.812698  0.242495  0.428720  1
  Fe  Fe33  1  0.657947  0.453771  0.447844  1
  Fe  Fe34  1  0.658064  0.127856  0.503307  1
  Fe  Fe35  1  0.158798  0.406756  0.430124  1
  Fe  Fe36  1  0.157918  0.081124  0.485419  1
  Fe  Fe37  1  0.832347  0.739550  0.458602  1
  Fe  Fe38  1  0.832465  0.065500  0.403104  1
  Fe  Fe39  1  0.332405  0.795387  0.474721  1
  Fe  Fe40  1  0.331774  0.121007  0.419218  1
  Fe  Fe41  1  0.333622  0.569706  0.402424  1
  Fe  Fe42  1  0.332612  0.244027  0.457619  1
  Fe  Fe43  1  0.831998  0.616909  0.420151  1
  Fe  Fe44  1  0.832319  0.290891  0.475588  1
  Fe  Fe45  1  0.158012  0.632446  0.502423  1
  Fe  Fe46  1  0.157748  0.958402  0.446981  1
  Fe  Fe47  1  0.657802  0.576612  0.486309  1
  Fe  Fe48  1  0.657271  0.902735  0.430862  1
  Fe  Fe49  1  0.177599  0.803465  0.587726  1
  Fe  Fe50  1  0.177410  0.129462  0.532310  1
  Fe  Fe51  1  0.677186  0.753613  0.511905  1
  Fe  Fe52  1  0.677511  0.427256  0.567243  1
  Fe  Fe53  1  0.313174  0.966443  0.560032  1
  Fe  Fe54  1  0.312347  0.640962  0.615492  1
  Fe  Fe55  1  0.813117  0.264110  0.594923  1
  Fe  Fe56  1  0.813078  0.590174  0.539482  1
  Fe  Fe57  1  0.657685  0.801934  0.558827  1
  Fe  Fe58  1  0.656676  0.476254  0.614022  1
  Fe  Fe59  1  0.157978  0.755069  0.540858  1
  Fe  Fe60  1  0.158300  0.429051  0.596295  1
  Fe  Fe61  1  0.832549  0.087559  0.569465  1
  Fe  Fe62  1  0.832286  0.413514  0.514023  1
  Fe  Fe63  1  0.333027  0.143225  0.585584  1
  Fe  Fe64  1  0.332495  0.469348  0.530137  1
  Fe  Fe65  1  0.332234  0.918104  0.513139  1
  Fe  Fe66  1  0.332351  0.592189  0.568602  1
  Fe  Fe67  1  0.832380  0.964836  0.531027  1
  Fe  Fe68  1  0.831500  0.639205  0.586323  1
  Fe  Fe69  1  0.157832  0.980460  0.613342  1
  Fe  Fe70  1  0.157950  0.306410  0.557844  1
  Fe  Fe71  1  0.658523  0.924953  0.597228  1
  Fe  Fe72  1  0.657892  0.250573  0.541725  1
  Fe  Fe73  1  0.162893  0.150369  0.699810  1
  Fe  Fe74  1  0.176231  0.478521  0.643346  1
  Fe  Fe75  1  0.677858  0.102778  0.622985  1
  Fe  Fe76  1  0.676085  0.775678  0.677802  1
  Fe  Fe77  1  0.315530  0.316450  0.671622  1
  Fe  Fe78  1  0.329696  0.991638  0.730126  1
  Fe  Fe79  1  0.802052  0.616660  0.708842  1
  Fe  Fe80  1  0.813363  0.938758  0.650607  1
  Fe  Fe81  1  0.653267  0.152511  0.669871  1
  Fe  Fe82  1  0.657790  0.826322  0.724501  1
  Fe  Fe83  1  0.158253  0.103073  0.651752  1
  Fe  Fe84  1  0.154837  0.777201  0.707637  1
  Fe  Fe85  1  0.828832  0.435369  0.680491  1
  Fe  Fe86  1  0.832937  0.761853  0.625006  1
  Fe  Fe87  1  0.339338  0.491458  0.696726  1
  Fe  Fe88  1  0.327525  0.818447  0.640945  1
  Fe  Fe89  1  0.332508  0.266499  0.624033  1
  Fe  Fe90  1  0.336307  0.939620  0.679438  1
  Fe  Fe91  1  0.832283  0.313849  0.641700  1
  Fe  Fe92  1  0.830443  0.991388  0.697455  1
  Fe  Fe93  1  0.153998  0.327264  0.724462  1
  Fe  Fe94  1  0.150092  0.654397  0.668718  1
  Fe  Fe95  1  0.664067  0.270236  0.710053  1
  Fe  Fe96  1  0.658582  0.598911  0.652613  1
  C  C97  1  0.553751  0.383815  0.319609  1
  C  C98  1  0.548910  0.058703  0.374655  1
  C  C99  1  0.050602  0.453771  0.392525  1
  C  C100  1  0.048246  0.779408  0.337211  1
  C  C101  1  0.940648  0.221200  0.346465  1
  C  C102  1  0.940161  0.548735  0.291892  1
  C  C103  1  0.451318  0.942482  0.309292  1
  C  C104  1  0.441278  0.616354  0.364784  1
  C  C105  1  0.549610  0.733157  0.430067  1
  C  C106  1  0.549747  0.407089  0.485469  1
  C  C107  1  0.049661  0.801929  0.503249  1
  C  C108  1  0.049638  0.127914  0.447804  1
  C  C109  1  0.940302  0.570019  0.457758  1
  C  C110  1  0.939700  0.895884  0.402314  1
  C  C111  1  0.440244  0.290482  0.419961  1
  C  C112  1  0.440396  0.964916  0.475522  1
  C  C113  1  0.549901  0.081044  0.540924  1
  C  C114  1  0.550053  0.755478  0.596485  1
  C  C115  1  0.050598  0.150076  0.614132  1
  C  C116  1  0.049996  0.475942  0.558688  1
  C  C117  1  0.940660  0.918046  0.568642  1
  C  C118  1  0.940636  0.244032  0.513197  1
  C  C119  1  0.440550  0.638872  0.530977  1
  C  C120  1  0.440687  0.312803  0.586379  1
  C  C121  1  0.549019  0.429607  0.651662  1
  C  C122  1  0.538979  0.103478  0.707154  1
  C  C123  1  0.050136  0.497226  0.724554  1
  C  C124  1  0.049649  0.824761  0.669981  1
  C  C125  1  0.942052  0.266552  0.679235  1
  C  C126  1  0.939695  0.592190  0.623921  1
  C  C127  1  0.441388  0.987257  0.641791  1
  C  C128  1  0.436547  0.662146  0.696837  1
