# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48012018
_cell_length_b   12.72150029
_cell_length_c   47.10364179
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.85319674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe90 C30'
_cell_volume   2642.62940256
_cell_formula_units_Z   30
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  0.875445  0.861064  0.281611  1
  Fe  Fe2  1  0.554932  0.567494  0.310094  1
  Fe  Fe3  1  0.207448  0.277021  0.341009  1
  Fe  Fe4  1  0.649870  0.028917  0.314481  1
  Fe  Fe5  1  0.282669  0.742126  0.344969  1
  Fe  Fe6  1  0.020569  0.318567  0.285263  1
  Fe  Fe7  1  0.127772  0.119175  0.306228  1
  Fe  Fe8  1  0.774190  0.831346  0.334666  1
  Fe  Fe9  1  0.471963  0.406223  0.276791  1
  Fe  Fe10  1  0.295301  0.095282  0.359830  1
  Fe  Fe11  1  0.008128  0.674609  0.300383  1
  Fe  Fe12  1  0.649642  0.386772  0.328846  1
  Fe  Fe13  1  0.721291  0.187129  0.350267  1
  Fe  Fe14  1  0.431480  0.766911  0.290380  1
  Fe  Fe15  1  0.081719  0.477110  0.319444  1
  Fe  Fe16  1  0.198405  0.924158  0.325128  1
  Fe  Fe17  1  0.839232  0.633232  0.356218  1
  Fe  Fe18  1  0.552829  0.213682  0.295176  1
  Fe  Fe19  1  0.850751  0.989173  0.371038  1
  Fe  Fe20  1  0.490881  0.701813  0.401541  1
  Fe  Fe21  1  0.136629  0.413307  0.431548  1
  Fe  Fe22  1  0.575742  0.164241  0.405264  1
  Fe  Fe23  1  0.219227  0.876414  0.435720  1
  Fe  Fe24  1  0.932509  0.451792  0.374728  1
  Fe  Fe25  1  0.059568  0.254857  0.395480  1
  Fe  Fe26  1  0.702163  0.966969  0.426143  1
  Fe  Fe27  1  0.412107  0.542986  0.365643  1
  Fe  Fe28  1  0.227304  0.232392  0.450764  1
  Fe  Fe29  1  0.939005  0.808646  0.390296  1
  Fe  Fe30  1  0.582832  0.519436  0.420473  1
  Fe  Fe31  1  0.655399  0.322710  0.441147  1
  Fe  Fe32  1  0.367708  0.898799  0.380502  1
  Fe  Fe33  1  0.007789  0.610795  0.411094  1
  Fe  Fe34  1  0.128940  0.057613  0.416564  1
  Fe  Fe35  1  0.772966  0.769108  0.446898  1
  Fe  Fe36  1  0.485989  0.346239  0.385784  1
  Fe  Fe37  1  0.780371  0.125383  0.462062  1
  Fe  Fe38  1  0.424096  0.837119  0.492403  1
  Fe  Fe39  1  0.068224  0.549017  0.522807  1
  Fe  Fe40  1  0.508464  0.299630  0.496345  1
  Fe  Fe41  1  0.151608  0.011818  0.526620  1
  Fe  Fe42  1  0.864010  0.587682  0.466026  1
  Fe  Fe43  1  0.990386  0.390512  0.486843  1
  Fe  Fe44  1  0.634367  0.102396  0.517029  1
  Fe  Fe45  1  0.345784  0.678445  0.456447  1
  Fe  Fe46  1  0.159235  0.367480  0.541861  1
  Fe  Fe47  1  0.870746  0.943796  0.481111  1
  Fe  Fe48  1  0.514825  0.655732  0.511523  1
  Fe  Fe49  1  0.586160  0.458289  0.532357  1
  Fe  Fe50  1  0.297867  0.034558  0.471547  1
  Fe  Fe51  1  0.941705  0.746432  0.501964  1
  Fe  Fe52  1  0.061560  0.193280  0.507531  1
  Fe  Fe53  1  0.704991  0.905050  0.537871  1
  Fe  Fe54  1  0.417115  0.481101  0.477283  1
  Fe  Fe55  1  0.713063  0.260552  0.553115  1
  Fe  Fe56  1  0.355590  0.973347  0.583405  1
  Fe  Fe57  1  0.001008  0.684055  0.613653  1
  Fe  Fe58  1  0.440192  0.435088  0.587397  1
  Fe  Fe59  1  0.085135  0.146798  0.618008  1
  Fe  Fe60  1  0.795695  0.723627  0.557039  1
  Fe  Fe61  1  0.922803  0.525847  0.577787  1
  Fe  Fe62  1  0.567141  0.238037  0.608371  1
  Fe  Fe63  1  0.277850  0.814364  0.547464  1
  Fe  Fe64  1  0.093025  0.503660  0.632923  1
  Fe  Fe65  1  0.803210  0.079546  0.572301  1
  Fe  Fe66  1  0.446213  0.791062  0.602336  1
  Fe  Fe67  1  0.520104  0.593944  0.623435  1
  Fe  Fe68  1  0.231244  0.170125  0.562690  1
  Fe  Fe69  1  0.872071  0.882003  0.592793  1
  Fe  Fe70  1  0.993288  0.328718  0.598676  1
  Fe  Fe71  1  0.637410  0.040850  0.629088  1
  Fe  Fe72  1  0.349027  0.616394  0.568212  1
  Fe  Fe73  1  0.643666  0.397326  0.644197  1
  Fe  Fe74  1  0.290621  0.105884  0.674803  1
  Fe  Fe75  1  0.935661  0.820134  0.703375  1
  Fe  Fe76  1  0.375608  0.568761  0.678822  1
  Fe  Fe77  1  0.017729  0.279601  0.708742  1
  Fe  Fe78  1  0.725911  0.859595  0.647651  1
  Fe  Fe79  1  0.859282  0.661340  0.669194  1
  Fe  Fe80  1  0.498028  0.373610  0.697673  1
  Fe  Fe81  1  0.208668  0.949760  0.638227  1
  Fe  Fe82  1  0.991817  0.632596  0.722294  1
  Fe  Fe83  1  0.736010  0.215288  0.662986  1
  Fe  Fe84  1  0.377938  0.925728  0.693618  1
  Fe  Fe85  1  0.450831  0.726342  0.713499  1
  Fe  Fe86  1  0.161119  0.305582  0.653648  1
  Fe  Fe87  1  0.812288  0.015708  0.684332  1
  Fe  Fe88  1  0.931361  0.463966  0.689526  1
  Fe  Fe89  1  0.599902  0.175523  0.718404  1
  Fe  Fe90  1  0.278784  0.750816  0.658918  1
  C  C91  1  0.523057  0.960580  0.347640  1
  C  C92  1  0.226786  0.541105  0.286407  1
  C  C93  1  0.876781  0.250608  0.317689  1
  C  C94  1  0.008428  0.991752  0.291648  1
  C  C95  1  0.645900  0.701599  0.322996  1
  C  C96  1  0.293960  0.413537  0.352365  1
  C  C97  1  0.451962  0.096996  0.438726  1
  C  C98  1  0.162417  0.673040  0.378271  1
  C  C99  1  0.808745  0.384562  0.408194  1
  C  C100  1  0.938073  0.124813  0.383090  1
  C  C101  1  0.581524  0.837059  0.413538  1
  C  C102  1  0.226178  0.548382  0.443822  1
  C  C103  1  0.384559  0.232248  0.529779  1
  C  C104  1  0.095884  0.808458  0.469082  1
  C  C105  1  0.740003  0.520428  0.499476  1
  C  C106  1  0.870413  0.260676  0.474091  1
  C  C107  1  0.513859  0.972450  0.504432  1
  C  C108  1  0.157915  0.684355  0.534841  1
  C  C109  1  0.316151  0.368029  0.620877  1
  C  C110  1  0.027862  0.944424  0.560058  1
  C  C111  1  0.671990  0.655713  0.590394  1
  C  C112  1  0.802416  0.395876  0.565197  1
  C  C113  1  0.446478  0.108282  0.595643  1
  C  C114  1  0.088978  0.819709  0.625609  1
  C  C115  1  0.252916  0.501285  0.712307  1
  C  C116  1  0.960656  0.079300  0.651402  1
  C  C117  1  0.601721  0.791157  0.680892  1
  C  C118  1  0.736691  0.532104  0.656320  1
  C  C119  1  0.378799  0.242043  0.686289  1
  C  C120  1  0.024172  0.953127  0.717392  1
