# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85477960
_cell_length_b   11.01646899
_cell_length_c   46.45490853
_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   'Fe120 C40'
_cell_volume   3508.06410775
_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  0.074274  0.940001  0.301564  1
  Fe  Fe2  1  0.072081  0.357267  0.350983  1
  Fe  Fe3  1  0.408664  0.708678  0.294939  1
  Fe  Fe4  1  0.420719  0.106935  0.336491  1
  Fe  Fe5  1  0.577775  0.773321  0.333277  1
  Fe  Fe6  1  0.578498  0.377744  0.290286  1
  Fe  Fe7  1  0.751584  0.831745  0.285878  1
  Fe  Fe8  1  0.752748  0.250744  0.337071  1
  Fe  Fe9  1  0.077106  0.687735  0.300048  1
  Fe  Fe10  1  0.078647  0.082732  0.342879  1
  Fe  Fe11  1  0.421609  0.929308  0.293305  1
  Fe  Fe12  1  0.406445  0.358063  0.343801  1
  Fe  Fe13  1  0.731632  0.609646  0.290505  1
  Fe  Fe14  1  0.737536  1.001238  0.327920  1
  Fe  Fe15  1  0.571286  0.526118  0.331016  1
  Fe  Fe16  1  0.563018  0.131592  0.285890  1
  Fe  Fe17  1  0.909260  0.751865  0.338536  1
  Fe  Fe18  1  0.919640  0.354844  0.297838  1
  Fe  Fe19  1  0.247570  0.619538  0.345474  1
  Fe  Fe20  1  0.250605  0.241945  0.301029  1
  Fe  Fe21  1  0.904307  0.526138  0.338228  1
  Fe  Fe22  1  0.907887  0.130035  0.293898  1
  Fe  Fe23  1  0.235694  0.861907  0.343557  1
  Fe  Fe24  1  0.233419  0.470848  0.305415  1
  Fe  Fe25  1  0.075328  0.758452  0.394227  1
  Fe  Fe26  1  0.075049  0.153084  0.437262  1
  Fe  Fe27  1  0.410736  0.529937  0.386979  1
  Fe  Fe28  1  0.415023  0.931185  0.428394  1
  Fe  Fe29  1  0.578540  0.598667  0.425719  1
  Fe  Fe30  1  0.571547  0.197219  0.381918  1
  Fe  Fe31  1  0.747885  0.663069  0.380074  1
  Fe  Fe32  1  0.750253  0.042634  0.422865  1
  Fe  Fe33  1  0.076203  0.508737  0.392213  1
  Fe  Fe34  1  0.077794  0.906335  0.434478  1
  Fe  Fe35  1  0.406302  0.761714  0.386680  1
  Fe  Fe36  1  0.409890  0.154298  0.429581  1
  Fe  Fe37  1  0.734632  0.418938  0.379647  1
  Fe  Fe38  1  0.737543  0.820093  0.421598  1
  Fe  Fe39  1  0.574560  0.350872  0.422434  1
  Fe  Fe40  1  0.574997  0.925362  0.372551  1
  Fe  Fe41  1  0.916890  0.573321  0.431524  1
  Fe  Fe42  1  0.918233  0.175226  0.387880  1
  Fe  Fe43  1  0.252141  0.459290  0.436800  1
  Fe  Fe44  1  0.251790  0.022125  0.387068  1
  Fe  Fe45  1  0.909760  0.348549  0.429959  1
  Fe  Fe46  1  0.909719  0.923919  0.380191  1
  Fe  Fe47  1  0.237293  0.682583  0.437319  1
  Fe  Fe48  1  0.236068  0.279539  0.395424  1
  Fe  Fe49  1  0.074434  0.579775  0.486400  1
  Fe  Fe50  1  0.074829  0.978261  0.529493  1
  Fe  Fe51  1  0.419642  0.328104  0.471847  1
  Fe  Fe52  1  0.410116  0.754026  0.521857  1
  Fe  Fe53  1  0.573034  0.421592  0.517465  1
  Fe  Fe54  1  0.576314  0.994381  0.467409  1
  Fe  Fe55  1  0.753187  0.476536  0.472876  1
  Fe  Fe56  1  0.747827  0.887221  0.514748  1
  Fe  Fe57  1  0.073032  0.304944  0.477391  1
  Fe  Fe58  1  0.076313  0.732155  0.527448  1
  Fe  Fe59  1  0.407955  0.581741  0.478944  1
  Fe  Fe60  1  0.407916  0.979672  0.521945  1
  Fe  Fe61  1  0.737224  0.222753  0.463833  1
  Fe  Fe62  1  0.735488  0.642363  0.515017  1
  Fe  Fe63  1  0.574429  0.146766  0.508456  1
  Fe  Fe64  1  0.574829  0.748275  0.465364  1
  Fe  Fe65  1  0.919642  0.398432  0.523010  1
  Fe  Fe66  1  0.910117  0.972510  0.473000  1
  Fe  Fe67  1  0.253188  0.250001  0.521980  1
  Fe  Fe68  1  0.247827  0.839315  0.480109  1
  Fe  Fe69  1  0.907953  0.144795  0.515913  1
  Fe  Fe70  1  0.907917  0.746863  0.472911  1
  Fe  Fe71  1  0.237223  0.503783  0.531023  1
  Fe  Fe72  1  0.235488  0.084174  0.479840  1
  Fe  Fe73  1  0.074559  0.375664  0.572422  1
  Fe  Fe74  1  0.074997  0.801174  0.622306  1
  Fe  Fe75  1  0.416888  0.153217  0.563332  1
  Fe  Fe76  1  0.418233  0.551308  0.606976  1
  Fe  Fe77  1  0.576200  0.217799  0.602644  1
  Fe  Fe78  1  0.577793  0.820199  0.560378  1
  Fe  Fe79  1  0.752143  0.267247  0.558057  1
  Fe  Fe80  1  0.751790  0.704412  0.607789  1
  Fe  Fe81  1  0.078539  0.127869  0.569137  1
  Fe  Fe82  1  0.071547  0.529317  0.612938  1
  Fe  Fe83  1  0.409770  0.377980  0.564897  1
  Fe  Fe84  1  0.409721  0.802615  0.614666  1
  Fe  Fe85  1  0.737292  0.043954  0.557538  1
  Fe  Fe86  1  0.736068  0.446997  0.599433  1
  Fe  Fe87  1  0.575328  0.968083  0.600629  1
  Fe  Fe88  1  0.575049  0.573452  0.557595  1
  Fe  Fe89  1  0.910737  0.196600  0.607878  1
  Fe  Fe90  1  0.915022  0.795351  0.566462  1
  Fe  Fe91  1  0.247884  0.063467  0.614783  1
  Fe  Fe92  1  0.250252  0.683903  0.571991  1
  Fe  Fe93  1  0.906303  0.964821  0.608177  1
  Fe  Fe94  1  0.909888  0.572237  0.565276  1
  Fe  Fe95  1  0.234632  0.307599  0.615210  1
  Fe  Fe96  1  0.237542  0.906443  0.573259  1
  Fe  Fe97  1  0.071286  0.200418  0.663841  1
  Fe  Fe98  1  0.063015  0.594943  0.708967  1
  Fe  Fe99  1  0.409269  0.974664  0.656320  1
  Fe  Fe100  1  0.419646  0.371694  0.697017  1
  Fe  Fe101  1  0.577106  0.038799  0.694808  1
  Fe  Fe102  1  0.578637  0.643805  0.651978  1
  Fe  Fe103  1  0.747571  0.106999  0.649382  1
  Fe  Fe104  1  0.750603  0.484591  0.693828  1
  Fe  Fe105  1  0.077774  0.953215  0.661580  1
  Fe  Fe106  1  0.078500  0.348793  0.704570  1
  Fe  Fe107  1  0.404307  0.200399  0.656628  1
  Fe  Fe108  1  0.407885  0.596500  0.700958  1
  Fe  Fe109  1  0.735695  0.864629  0.651300  1
  Fe  Fe110  1  0.733419  0.255686  0.689443  1
  Fe  Fe111  1  0.574272  0.786529  0.693293  1
  Fe  Fe112  1  0.572071  0.369275  0.643872  1
  Fe  Fe113  1  0.908666  0.017858  0.699917  1
  Fe  Fe114  1  0.920719  0.619600  0.658366  1
  Fe  Fe115  1  0.251585  0.894795  0.708978  1
  Fe  Fe116  1  0.252748  0.475795  0.657786  1
  Fe  Fe117  1  0.921611  0.797227  0.701552  1
  Fe  Fe118  1  0.906443  0.368472  0.651056  1
  Fe  Fe119  1  0.231633  0.116893  0.704351  1
  Fe  Fe120  1  0.237537  0.725298  0.666937  1
  C  C121  1  0.973346  0.921509  0.339901  1
  C  C122  1  0.972193  0.526125  0.298082  1
  C  C123  1  0.018079  0.816569  0.273543  1
  C  C124  1  0.015799  0.231735  0.323490  1
  C  C125  1  0.507502  0.645923  0.359562  1
  C  C126  1  0.512043  0.247239  0.315916  1
  C  C127  1  0.475145  0.539668  0.292279  1
  C  C128  1  0.479892  0.936828  0.333725  1
  C  C129  1  0.976668  0.743683  0.432801  1
  C  C130  1  0.979038  0.345354  0.389904  1
  C  C131  1  0.008404  0.637433  0.366145  1
  C  C132  1  0.012210  0.035077  0.408274  1
  C  C133  1  0.513516  0.468591  0.451576  1
  C  C134  1  0.513048  0.046436  0.400872  1
  C  C135  1  0.472277  0.360216  0.383992  1
  C  C136  1  0.476219  0.761118  0.426747  1
  C  C137  1  0.979805  0.568596  0.525246  1
  C  C138  1  0.972586  0.142151  0.475671  1
  C  C139  1  0.014217  0.456095  0.458630  1
  C  C140  1  0.008040  0.859139  0.500938  1
  C  C141  1  0.514211  0.270444  0.536228  1
  C  C142  1  0.508039  0.867397  0.493918  1
  C  C143  1  0.479806  0.157940  0.469610  1
  C  C144  1  0.472585  0.584386  0.519185  1
  C  C145  1  0.972278  0.366320  0.610865  1
  C  C146  1  0.976218  0.965416  0.568110  1
  C  C147  1  0.013516  0.257946  0.543281  1
  C  C148  1  0.013045  0.680100  0.593985  1
  C  C149  1  0.508405  0.089101  0.628712  1
  C  C150  1  0.512209  0.691460  0.586583  1
  C  C151  1  0.476669  0.982851  0.562055  1
  C  C152  1  0.479040  0.381180  0.604954  1
  C  C153  1  0.975146  0.186867  0.702578  1
  C  C154  1  0.979889  0.789708  0.661132  1
  C  C155  1  0.007503  0.080612  0.635294  1
  C  C156  1  0.012043  0.479297  0.678940  1
  C  C157  1  0.518082  0.909965  0.721312  1
  C  C158  1  0.515801  0.494799  0.671367  1
  C  C159  1  0.473347  0.805029  0.654956  1
  C  C160  1  0.472190  0.200411  0.696775  1
