# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80096103
_cell_length_b   6.89271583
_cell_length_c   48.07469150
_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   'Fe72 C24'
_cell_volume   2253.60172321
_cell_formula_units_Z   24
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  0.080128  0.786351  0.349561  1
  Fe  Fe2  1  0.415233  0.456257  0.324984  1
  Fe  Fe3  1  0.573963  0.955717  0.298029  1
  Fe  Fe4  1  0.751076  0.670982  0.328035  1
  Fe  Fe5  1  0.079649  0.411957  0.328397  1
  Fe  Fe6  1  0.409048  0.806594  0.343259  1
  Fe  Fe7  1  0.736511  0.310372  0.319910  1
  Fe  Fe8  1  0.583680  0.074347  0.343575  1
  Fe  Fe9  1  0.914031  0.912275  0.302632  1
  Fe  Fe10  1  0.254131  0.202341  0.364516  1
  Fe  Fe11  1  0.916028  0.062271  0.349457  1
  Fe  Fe12  1  0.239277  0.067649  0.316611  1
  Fe  Fe13  1  0.069486  0.297199  0.418363  1
  Fe  Fe14  1  0.421794  0.961361  0.392234  1
  Fe  Fe15  1  0.580124  0.461423  0.365597  1
  Fe  Fe16  1  0.751569  0.147959  0.399354  1
  Fe  Fe17  1  0.078235  0.913407  0.396420  1
  Fe  Fe18  1  0.413051  0.310750  0.411199  1
  Fe  Fe19  1  0.740516  0.806017  0.375480  1
  Fe  Fe20  1  0.577515  0.631952  0.415068  1
  Fe  Fe21  1  0.921611  0.413876  0.369252  1
  Fe  Fe22  1  0.252403  0.764551  0.434819  1
  Fe  Fe23  1  0.917234  0.619632  0.421278  1
  Fe  Fe24  1  0.239984  0.558549  0.382965  1
  Fe  Fe25  1  0.072878  0.862090  0.489456  1
  Fe  Fe26  1  0.420867  0.516779  0.464293  1
  Fe  Fe27  1  0.578030  0.017423  0.437682  1
  Fe  Fe28  1  0.751659  0.709762  0.470230  1
  Fe  Fe29  1  0.079853  0.470713  0.468349  1
  Fe  Fe30  1  0.412541  0.876247  0.482742  1
  Fe  Fe31  1  0.736590  0.362747  0.445204  1
  Fe  Fe32  1  0.568744  0.205077  0.486373  1
  Fe  Fe33  1  0.921311  0.971680  0.441695  1
  Fe  Fe34  1  0.254530  0.320741  0.506254  1
  Fe  Fe35  1  0.914351  0.186437  0.493308  1
  Fe  Fe36  1  0.236233  0.124369  0.457694  1
  Fe  Fe37  1  0.077395  0.426498  0.561108  1
  Fe  Fe38  1  0.424648  0.079145  0.537109  1
  Fe  Fe39  1  0.575880  0.579959  0.509733  1
  Fe  Fe40  1  0.753521  0.246788  0.540313  1
  Fe  Fe41  1  0.080719  0.030316  0.540740  1
  Fe  Fe42  1  0.410156  0.444988  0.554516  1
  Fe  Fe43  1  0.739354  0.926993  0.515574  1
  Fe  Fe44  1  0.572916  0.730280  0.555892  1
  Fe  Fe45  1  0.923666  0.531616  0.514043  1
  Fe  Fe46  1  0.255430  0.825138  0.576437  1
  Fe  Fe47  1  0.909464  0.712550  0.562744  1
  Fe  Fe48  1  0.237891  0.687360  0.526811  1
  Fe  Fe49  1  0.081290  0.944935  0.630531  1
  Fe  Fe50  1  0.424396  0.596793  0.606766  1
  Fe  Fe51  1  0.579051  0.097716  0.579693  1
  Fe  Fe52  1  0.752558  0.758075  0.609957  1
  Fe  Fe53  1  0.081298  0.549851  0.610481  1
  Fe  Fe54  1  0.409528  0.964483  0.624171  1
  Fe  Fe55  1  0.742198  0.444840  0.585349  1
  Fe  Fe56  1  0.580858  0.241711  0.624721  1
  Fe  Fe57  1  0.924159  0.051068  0.583554  1
  Fe  Fe58  1  0.256328  0.339091  0.645944  1
  Fe  Fe59  1  0.917104  0.228721  0.631962  1
  Fe  Fe60  1  0.240014  0.201523  0.592665  1
  Fe  Fe61  1  0.074151  0.458927  0.700638  1
  Fe  Fe62  1  0.426614  0.111444  0.676638  1
  Fe  Fe63  1  0.579305  0.611972  0.649875  1
  Fe  Fe64  1  0.754156  0.291115  0.681024  1
  Fe  Fe65  1  0.079265  0.060745  0.679111  1
  Fe  Fe66  1  0.416526  0.475389  0.693094  1
  Fe  Fe67  1  0.744586  0.958182  0.654740  1
  Fe  Fe68  1  0.581007  0.798101  0.696196  1
  Fe  Fe69  1  0.924713  0.561334  0.652014  1
  Fe  Fe70  1  0.257019  0.810551  0.715582  1
  Fe  Fe71  1  0.921027  0.775215  0.701989  1
  Fe  Fe72  1  0.243597  0.714495  0.662765  1
  C  C73  1  0.978140  0.172334  0.313796  1
  C  C74  1  0.017171  0.666458  0.314616  1
  C  C75  1  0.503850  0.696703  0.309056  1
  C  C76  1  0.483027  0.203472  0.311123  1
  C  C77  1  0.980705  0.669058  0.382985  1
  C  C78  1  0.010884  0.169514  0.383825  1
  C  C79  1  0.520761  0.202129  0.377685  1
  C  C80  1  0.478816  0.704184  0.379092  1
  C  C81  1  0.975351  0.229620  0.454783  1
  C  C82  1  0.013927  0.726580  0.455554  1
  C  C83  1  0.515070  0.758646  0.449541  1
  C  C84  1  0.474523  0.263057  0.449605  1
  C  C85  1  0.976561  0.793214  0.525700  1
  C  C86  1  0.018184  0.286288  0.527608  1
  C  C87  1  0.514550  0.321372  0.521884  1
  C  C88  1  0.477637  0.829296  0.521030  1
  C  C89  1  0.981325  0.312461  0.594944  1
  C  C90  1  0.016085  0.805119  0.597280  1
  C  C91  1  0.515825  0.839268  0.591785  1
  C  C92  1  0.480101  0.347709  0.590604  1
  C  C93  1  0.982946  0.822003  0.663580  1
  C  C94  1  0.017140  0.319380  0.667005  1
  C  C95  1  0.519104  0.349731  0.660492  1
  C  C96  1  0.481348  0.863777  0.660005  1
