# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21734787
_cell_length_b   9.68410025
_cell_length_c   47.27724740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.78328706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe80 C40'
_cell_volume   2369.77501898
_cell_formula_units_Z   40
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  0.872929  0.012762  0.303032  1
  Fe  Fe2  1  0.984986  0.537699  0.280376  1
  Fe  Fe3  1  0.161771  0.780638  0.305845  1
  Fe  Fe4  1  0.272781  0.306734  0.283856  1
  Fe  Fe5  1  0.373342  0.033531  0.304018  1
  Fe  Fe6  1  0.478905  0.563452  0.281617  1
  Fe  Fe7  1  0.666187  0.761757  0.305570  1
  Fe  Fe8  1  0.787025  0.294087  0.283264  1
  Fe  Fe9  1  0.653735  0.960141  0.348307  1
  Fe  Fe10  1  0.766786  0.486066  0.326020  1
  Fe  Fe11  1  0.936203  0.729546  0.351702  1
  Fe  Fe12  1  0.049957  0.255142  0.328788  1
  Fe  Fe13  1  0.148685  0.982400  0.349712  1
  Fe  Fe14  1  0.260003  0.508398  0.327236  1
  Fe  Fe15  1  0.442654  0.706215  0.350715  1
  Fe  Fe16  1  0.553652  0.234112  0.327750  1
  Fe  Fe17  1  0.433123  0.906438  0.393949  1
  Fe  Fe18  1  0.544239  0.432872  0.371271  1
  Fe  Fe19  1  0.714767  0.677314  0.397393  1
  Fe  Fe20  1  0.826837  0.202675  0.374566  1
  Fe  Fe21  1  0.929282  0.928983  0.395044  1
  Fe  Fe22  1  0.039970  0.455309  0.372319  1
  Fe  Fe23  1  0.222401  0.654270  0.396204  1
  Fe  Fe24  1  0.331314  0.179437  0.373456  1
  Fe  Fe25  1  0.213842  0.853434  0.439442  1
  Fe  Fe26  1  0.323697  0.379936  0.416734  1
  Fe  Fe27  1  0.495948  0.623571  0.442729  1
  Fe  Fe28  1  0.606781  0.149732  0.419894  1
  Fe  Fe29  1  0.708100  0.876211  0.440561  1
  Fe  Fe30  1  0.818608  0.402487  0.417821  1
  Fe  Fe31  1  0.001058  0.601124  0.441613  1
  Fe  Fe32  1  0.111352  0.127390  0.418870  1
  Fe  Fe33  1  0.992971  0.800651  0.484910  1
  Fe  Fe34  1  0.102592  0.327279  0.462171  1
  Fe  Fe35  1  0.275301  0.570758  0.488178  1
  Fe  Fe36  1  0.385369  0.097232  0.465398  1
  Fe  Fe37  1  0.487455  0.823410  0.485999  1
  Fe  Fe38  1  0.597781  0.349783  0.463244  1
  Fe  Fe39  1  0.780084  0.548155  0.487073  1
  Fe  Fe40  1  0.890467  0.074480  0.464343  1
  Fe  Fe41  1  0.772153  0.747886  0.530376  1
  Fe  Fe42  1  0.881780  0.274544  0.507628  1
  Fe  Fe43  1  0.054768  0.517959  0.533634  1
  Fe  Fe44  1  0.164352  0.044532  0.510853  1
  Fe  Fe45  1  0.266796  0.770729  0.531448  1
  Fe  Fe46  1  0.377084  0.297041  0.508710  1
  Fe  Fe47  1  0.559326  0.495455  0.532539  1
  Fe  Fe48  1  0.669866  0.021839  0.509789  1
  Fe  Fe49  1  0.550714  0.695399  0.575911  1
  Fe  Fe50  1  0.661052  0.221778  0.553051  1
  Fe  Fe51  1  0.833837  0.465320  0.579080  1
  Fe  Fe52  1  0.943256  0.991792  0.556315  1
  Fe  Fe53  1  0.045983  0.717861  0.576939  1
  Fe  Fe54  1  0.156227  0.244213  0.554156  1
  Fe  Fe55  1  0.338489  0.442797  0.577992  1
  Fe  Fe56  1  0.449257  0.969003  0.555229  1
  Fe  Fe57  1  0.330563  0.642382  0.621310  1
  Fe  Fe58  1  0.441441  0.168452  0.598396  1
  Fe  Fe59  1  0.613372  0.412445  0.624514  1
  Fe  Fe60  1  0.723052  0.938929  0.601794  1
  Fe  Fe61  1  0.825007  0.665063  0.622400  1
  Fe  Fe62  1  0.935176  0.191254  0.599559  1
  Fe  Fe63  1  0.117496  0.389968  0.623496  1
  Fe  Fe64  1  0.228339  0.916207  0.600684  1
  Fe  Fe65  1  0.106771  0.590685  0.667026  1
  Fe  Fe66  1  0.221332  0.115512  0.643879  1
  Fe  Fe67  1  0.391037  0.360205  0.669718  1
  Fe  Fe68  1  0.503189  0.885503  0.647442  1
  Fe  Fe69  1  0.603589  0.611875  0.667926  1
  Fe  Fe70  1  0.716041  0.139726  0.645011  1
  Fe  Fe71  1  0.898096  0.337121  0.668952  1
  Fe  Fe72  1  0.007709  0.863468  0.646151  1
  Fe  Fe73  1  0.884135  0.539529  0.712025  1
  Fe  Fe74  1  0.997770  0.064517  0.689609  1
  Fe  Fe75  1  0.171694  0.306771  0.715268  1
  Fe  Fe76  1  0.284239  0.833245  0.692741  1
  Fe  Fe77  1  0.370307  0.552421  0.712659  1
  Fe  Fe78  1  0.494660  0.085697  0.690617  1
  Fe  Fe79  1  0.678293  0.283112  0.714217  1
  Fe  Fe80  1  0.783700  0.812146  0.691634  1
  C  C81  1  0.628724  0.922994  0.281510  1
  C  C82  1  0.517184  0.399097  0.304772  1
  C  C83  1  0.962971  0.634000  0.315995  1
  C  C84  1  0.074361  0.158722  0.293166  1
  C  C85  1  0.404531  0.870519  0.327546  1
  C  C86  1  0.296583  0.343485  0.350220  1
  C  C87  1  0.741141  0.581228  0.361756  1
  C  C88  1  0.851119  0.108235  0.338741  1
  C  C89  1  0.185315  0.817721  0.372776  1
  C  C90  1  0.075380  0.291409  0.395609  1
  C  C91  1  0.520209  0.528145  0.407008  1
  C  C92  1  0.630526  0.054219  0.384179  1
  C  C93  1  0.964950  0.765161  0.418359  1
  C  C94  1  0.854502  0.238453  0.441073  1
  C  C95  1  0.299298  0.475413  0.452448  1
  C  C96  1  0.409840  0.001792  0.429680  1
  C  C97  1  0.744311  0.712205  0.463825  1
  C  C98  1  0.633704  0.185795  0.486511  1
  C  C99  1  0.078590  0.422629  0.497901  1
  C  C100  1  0.189072  0.948973  0.475149  1
  C  C101  1  0.523573  0.659450  0.509276  1
  C  C102  1  0.412877  0.132988  0.531958  1
  C  C103  1  0.857853  0.369912  0.543356  1
  C  C104  1  0.968250  0.896209  0.520614  1
  C  C105  1  0.302822  0.606807  0.554734  1
  C  C106  1  0.192148  0.080107  0.577389  1
  C  C107  1  0.637046  0.317184  0.588774  1
  C  C108  1  0.747493  0.843353  0.566090  1
  C  C109  1  0.081935  0.553925  0.600222  1
  C  C110  1  0.971670  0.027428  0.622878  1
  C  C111  1  0.416459  0.264171  0.634079  1
  C  C112  1  0.526650  0.790840  0.611633  1
  C  C113  1  0.860938  0.501216  0.645707  1
  C  C114  1  0.751516  0.975619  0.668235  1
  C  C115  1  0.196831  0.211221  0.679564  1
  C  C116  1  0.305496  0.737599  0.657050  1
  C  C117  1  0.639583  0.447460  0.691067  1
  C  C118  1  0.529100  0.922817  0.714210  1
  C  C119  1  0.976799  0.158544  0.725488  1
  C  C120  1  0.082729  0.687339  0.702622  1
