# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48153775
_cell_length_b   15.00829708
_cell_length_c   46.96764116
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.58446733
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe108 C36'
_cell_volume   3123.66401852
_cell_formula_units_Z   36
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  0.958886  0.236772  0.318854  1
  Fe  Fe2  1  0.251900  0.841547  0.292402  1
  Fe  Fe3  1  0.660069  0.633446  0.344471  1
  Fe  Fe4  1  0.859476  0.409891  0.338459  1
  Fe  Fe5  1  0.163143  0.013022  0.312530  1
  Fe  Fe6  1  0.483010  0.614277  0.287702  1
  Fe  Fe7  1  0.421057  0.473291  0.323047  1
  Fe  Fe8  1  0.715728  0.077591  0.298252  1
  Fe  Fe9  1  0.010490  0.679002  0.273222  1
  Fe  Fe10  1  0.501883  0.315848  0.300213  1
  Fe  Fe11  1  0.810669  0.918479  0.275205  1
  Fe  Fe12  1  0.196313  0.710325  0.324401  1
  Fe  Fe13  1  0.009381  0.379368  0.283905  1
  Fe  Fe14  1  0.402412  0.172029  0.334565  1
  Fe  Fe15  1  0.699516  0.775640  0.308860  1
  Fe  Fe16  1  0.222772  0.142555  0.280604  1
  Fe  Fe17  1  0.627525  0.935622  0.331139  1
  Fe  Fe18  1  0.928407  0.539360  0.305292  1
  Fe  Fe19  1  0.058004  0.428166  0.395936  1
  Fe  Fe20  1  0.360074  0.029811  0.370123  1
  Fe  Fe21  1  0.755990  0.825145  0.421062  1
  Fe  Fe22  1  0.957278  0.600792  0.415022  1
  Fe  Fe23  1  0.258802  0.202297  0.389351  1
  Fe  Fe24  1  0.560587  0.805487  0.363488  1
  Fe  Fe25  1  0.520642  0.664849  0.398614  1
  Fe  Fe26  1  0.817790  0.267069  0.373506  1
  Fe  Fe27  1  0.122490  0.870099  0.347335  1
  Fe  Fe28  1  0.594299  0.504101  0.376642  1
  Fe  Fe29  1  0.895079  0.106630  0.350513  1
  Fe  Fe30  1  0.293612  0.901341  0.402257  1
  Fe  Fe31  1  0.098620  0.569117  0.360473  1
  Fe  Fe32  1  0.495398  0.363687  0.411981  1
  Fe  Fe33  1  0.799478  0.965968  0.386051  1
  Fe  Fe34  1  0.323940  0.331987  0.357541  1
  Fe  Fe35  1  0.721916  0.126780  0.408164  1
  Fe  Fe36  1  0.023704  0.729878  0.382196  1
  Fe  Fe37  1  0.153089  0.620304  0.472526  1
  Fe  Fe38  1  0.454510  0.222834  0.446855  1
  Fe  Fe39  1  0.851651  0.017571  0.498254  1
  Fe  Fe40  1  0.054283  0.792204  0.492082  1
  Fe  Fe41  1  0.355161  0.395327  0.466465  1
  Fe  Fe42  1  0.656236  0.997513  0.440748  1
  Fe  Fe43  1  0.615138  0.857027  0.475910  1
  Fe  Fe44  1  0.915554  0.459737  0.450243  1
  Fe  Fe45  1  0.217962  0.061880  0.424478  1
  Fe  Fe46  1  0.691635  0.696689  0.453362  1
  Fe  Fe47  1  0.992177  0.298542  0.428114  1
  Fe  Fe48  1  0.390034  0.093803  0.479136  1
  Fe  Fe49  1  0.197978  0.760797  0.437182  1
  Fe  Fe50  1  0.593724  0.555908  0.488657  1
  Fe  Fe51  1  0.894524  0.158176  0.462984  1
  Fe  Fe52  1  0.419628  0.524249  0.434014  1
  Fe  Fe53  1  0.816994  0.319104  0.485510  1
  Fe  Fe54  1  0.118237  0.921519  0.459727  1
  Fe  Fe55  1  0.249518  0.812503  0.549630  1
  Fe  Fe56  1  0.550756  0.415351  0.523939  1
  Fe  Fe57  1  0.948115  0.210558  0.574979  1
  Fe  Fe58  1  0.150122  0.984831  0.569086  1
  Fe  Fe59  1  0.451261  0.587649  0.543328  1
  Fe  Fe60  1  0.752488  0.190026  0.517573  1
  Fe  Fe61  1  0.710601  0.049408  0.552843  1
  Fe  Fe62  1  0.012816  0.652100  0.527118  1
  Fe  Fe63  1  0.312025  0.254571  0.501541  1
  Fe  Fe64  1  0.787422  0.888821  0.530532  1
  Fe  Fe65  1  0.088618  0.491576  0.504804  1
  Fe  Fe66  1  0.486242  0.286289  0.556213  1
  Fe  Fe67  1  0.292478  0.953239  0.514403  1
  Fe  Fe68  1  0.691398  0.748264  0.565797  1
  Fe  Fe69  1  0.990849  0.350955  0.540091  1
  Fe  Fe70  1  0.516691  0.716926  0.510914  1
  Fe  Fe71  1  0.913250  0.511564  0.562305  1
  Fe  Fe72  1  0.214395  0.113804  0.536613  1
  Fe  Fe73  1  0.344691  0.004998  0.626516  1
  Fe  Fe74  1  0.646863  0.607700  0.600787  1
  Fe  Fe75  1  0.043162  0.402564  0.652547  1
  Fe  Fe76  1  0.246288  0.177224  0.645545  1
  Fe  Fe77  1  0.548190  0.779346  0.620688  1
  Fe  Fe78  1  0.849665  0.382334  0.594904  1
  Fe  Fe79  1  0.805086  0.242050  0.629560  1
  Fe  Fe80  1  0.109810  0.844278  0.604373  1
  Fe  Fe81  1  0.410722  0.447193  0.578578  1
  Fe  Fe82  1  0.884192  0.081006  0.607164  1
  Fe  Fe83  1  0.185442  0.683936  0.581912  1
  Fe  Fe84  1  0.585133  0.479377  0.632944  1
  Fe  Fe85  1  0.386320  0.145452  0.591102  1
  Fe  Fe86  1  0.783556  0.940032  0.642598  1
  Fe  Fe87  1  0.088504  0.543174  0.617021  1
  Fe  Fe88  1  0.611378  0.908499  0.588042  1
  Fe  Fe89  1  0.009636  0.703435  0.639463  1
  Fe  Fe90  1  0.311153  0.306882  0.613724  1
  Fe  Fe91  1  0.440512  0.193603  0.702842  1
  Fe  Fe92  1  0.742149  0.798595  0.678282  1
  Fe  Fe93  1  0.148735  0.593581  0.727352  1
  Fe  Fe94  1  0.335265  0.366837  0.722483  1
  Fe  Fe95  1  0.642686  0.970101  0.697816  1
  Fe  Fe96  1  0.946851  0.573534  0.671954  1
  Fe  Fe97  1  0.893497  0.431731  0.704867  1
  Fe  Fe98  1  0.201485  0.035879  0.680041  1
  Fe  Fe99  1  0.507827  0.638985  0.655707  1
  Fe  Fe100  1  0.977084  0.272561  0.684237  1
  Fe  Fe101  1  0.279441  0.875354  0.658710  1
  Fe  Fe102  1  0.668562  0.668148  0.710482  1
  Fe  Fe103  1  0.485225  0.337175  0.668519  1
  Fe  Fe104  1  0.883882  0.129808  0.719159  1
  Fe  Fe105  1  0.178830  0.733548  0.694043  1
  Fe  Fe106  1  0.703816  0.099409  0.664657  1
  Fe  Fe107  1  0.132246  0.896699  0.715093  1
  Fe  Fe108  1  0.405765  0.496484  0.690553  1
  C  C109  1  0.594753  0.195106  0.298192  1
  C  C110  1  0.887696  0.796271  0.272211  1
  C  C111  1  0.294883  0.590052  0.324210  1
  C  C112  1  0.176002  0.357113  0.320456  1
  C  C113  1  0.478262  0.960711  0.294095  1
  C  C114  1  0.876838  0.753939  0.344971  1
  C  C115  1  0.693047  0.383890  0.375761  1
  C  C116  1  0.995402  0.986576  0.349762  1
  C  C117  1  0.391533  0.781100  0.400769  1
  C  C118  1  0.274018  0.548739  0.396780  1
  C  C119  1  0.575012  0.150512  0.370914  1
  C  C120  1  0.972868  0.945563  0.422447  1
  C  C121  1  0.788259  0.576258  0.452294  1
  C  C122  1  0.089931  0.178276  0.426653  1
  C  C123  1  0.486883  0.973402  0.478028  1
  C  C124  1  0.370840  0.740639  0.473623  1
  C  C125  1  0.671799  0.343203  0.448229  1
  C  C126  1  0.069186  0.137936  0.499334  1
  C  C127  1  0.884798  0.768482  0.529375  1
  C  C128  1  0.185786  0.371206  0.503743  1
  C  C129  1  0.583148  0.165914  0.554851  1
  C  C130  1  0.466713  0.932907  0.550766  1
  C  C131  1  0.768022  0.535748  0.525031  1
  C  C132  1  0.166175  0.330818  0.576418  1
  C  C133  1  0.980017  0.960472  0.606326  1
  C  C134  1  0.281853  0.563502  0.580603  1
  C  C135  1  0.679158  0.358649  0.632161  1
  C  C136  1  0.563415  0.125242  0.627339  1
  C  C137  1  0.864928  0.727959  0.602196  1
  C  C138  1  0.263725  0.522588  0.653318  1
  C  C139  1  0.073290  0.152153  0.682635  1
  C  C140  1  0.377668  0.755085  0.657918  1
  C  C141  1  0.773108  0.548637  0.709033  1
  C  C142  1  0.654681  0.314267  0.704898  1
  C  C143  1  0.958049  0.919196  0.678909  1
  C  C144  1  0.352607  0.715216  0.730588  1
