# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.53578547
_cell_length_b   8.53029247
_cell_length_c   48.94365895
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.40664420
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe144 C48'
_cell_volume   4197.29269261
_cell_formula_units_Z   48
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  0.199387  0.548591  0.323685  1
  Fe  Fe2  1  0.632243  0.688742  0.288358  1
  Fe  Fe3  1  0.740384  0.310797  0.289257  1
  Fe  Fe4  1  0.310276  0.209150  0.334838  1
  Fe  Fe5  1  0.932979  0.060249  0.326124  1
  Fe  Fe6  1  0.360743  0.161709  0.288530  1
  Fe  Fe7  1  0.143185  0.976521  0.299088  1
  Fe  Fe8  1  0.737601  0.842141  0.339149  1
  Fe  Fe9  1  0.791492  0.547894  0.318078  1
  Fe  Fe10  1  0.228267  0.722435  0.282432  1
  Fe  Fe11  1  0.138333  0.290038  0.304743  1
  Fe  Fe12  1  0.708810  0.165120  0.342436  1
  Fe  Fe13  1  0.702618  0.986829  0.301036  1
  Fe  Fe14  1  0.304695  0.879337  0.326834  1
  Fe  Fe15  1  0.090797  0.933570  0.355361  1
  Fe  Fe16  1  0.518663  0.076937  0.318470  1
  Fe  Fe17  1  0.907306  0.819221  0.300549  1
  Fe  Fe18  1  0.487534  0.689317  0.335574  1
  Fe  Fe19  1  0.999544  0.517561  0.286091  1
  Fe  Fe20  1  0.554059  0.395607  0.322814  1
  Fe  Fe21  1  0.069976  0.716346  0.326842  1
  Fe  Fe22  1  0.467893  0.866363  0.285263  1
  Fe  Fe23  1  0.947702  0.364775  0.332647  1
  Fe  Fe24  1  0.374569  0.500283  0.296730  1
  Fe  Fe25  1  0.338504  0.277617  0.397051  1
  Fe  Fe26  1  0.769926  0.409903  0.361267  1
  Fe  Fe27  1  0.875729  0.073494  0.371025  1
  Fe  Fe28  1  0.444815  0.936610  0.407588  1
  Fe  Fe29  1  0.066914  0.787422  0.398588  1
  Fe  Fe30  1  0.497450  0.917456  0.361873  1
  Fe  Fe31  1  0.275476  0.720089  0.370731  1
  Fe  Fe32  1  0.846258  0.586219  0.407350  1
  Fe  Fe33  1  0.941722  0.313991  0.391936  1
  Fe  Fe34  1  0.374281  0.454275  0.355210  1
  Fe  Fe35  1  0.280229  0.026540  0.379351  1
  Fe  Fe36  1  0.851022  0.893381  0.415578  1
  Fe  Fe37  1  0.879791  0.744012  0.363676  1
  Fe  Fe38  1  0.448179  0.618945  0.398471  1
  Fe  Fe39  1  0.233074  0.665053  0.428705  1
  Fe  Fe40  1  0.661903  0.803448  0.391952  1
  Fe  Fe41  1  0.052045  0.551526  0.372945  1
  Fe  Fe42  1  0.622626  0.417643  0.410486  1
  Fe  Fe43  1  0.122623  0.258739  0.358866  1
  Fe  Fe44  1  0.690463  0.124251  0.395802  1
  Fe  Fe45  1  0.210955  0.448678  0.399877  1
  Fe  Fe46  1  0.643467  0.583528  0.364366  1
  Fe  Fe47  1  0.092025  0.101745  0.406465  1
  Fe  Fe48  1  0.519737  0.235045  0.369993  1
  Fe  Fe49  1  0.479687  0.008218  0.470510  1
  Fe  Fe50  1  0.910311  0.143069  0.433913  1
  Fe  Fe51  1  0.015337  0.802026  0.443904  1
  Fe  Fe52  1  0.586108  0.668608  0.480540  1
  Fe  Fe53  1  0.207876  0.518695  0.471944  1
  Fe  Fe54  1  0.636899  0.651860  0.435245  1
  Fe  Fe55  1  0.414776  0.452177  0.444014  1
  Fe  Fe56  1  0.986531  0.317190  0.480498  1
  Fe  Fe57  1  0.083452  0.042856  0.465267  1
  Fe  Fe58  1  0.511638  0.177855  0.429035  1
  Fe  Fe59  1  0.421998  0.757806  0.452338  1
  Fe  Fe60  1  0.992108  0.623320  0.488730  1
  Fe  Fe61  1  0.019107  0.485180  0.434873  1
  Fe  Fe62  1  0.588891  0.349942  0.471779  1
  Fe  Fe63  1  0.373674  0.397971  0.502217  1
  Fe  Fe64  1  0.802740  0.532786  0.465200  1
  Fe  Fe65  1  0.193522  0.284435  0.446953  1
  Fe  Fe66  1  0.765030  0.147970  0.483682  1
  Fe  Fe67  1  0.261043  0.990659  0.432336  1
  Fe  Fe68  1  0.832484  0.855294  0.469243  1
  Fe  Fe69  1  0.352638  0.180373  0.473435  1
  Fe  Fe70  1  0.783209  0.314675  0.437508  1
  Fe  Fe71  1  0.231885  0.833733  0.479591  1
  Fe  Fe72  1  0.661559  0.966778  0.443233  1
  Fe  Fe73  1  0.623575  0.738988  0.543960  1
  Fe  Fe74  1  0.051893  0.873510  0.507144  1
  Fe  Fe75  1  0.155970  0.529389  0.516694  1
  Fe  Fe76  1  0.726430  0.397669  0.553210  1
  Fe  Fe77  1  0.347850  0.247361  0.545351  1
  Fe  Fe78  1  0.777153  0.383463  0.508499  1
  Fe  Fe79  1  0.557028  0.183302  0.517527  1
  Fe  Fe80  1  0.126848  0.046933  0.553890  1
  Fe  Fe81  1  0.228172  0.769329  0.538488  1
  Fe  Fe82  1  0.655666  0.907824  0.502386  1
  Fe  Fe83  1  0.563241  0.486125  0.525568  1
  Fe  Fe84  1  0.134375  0.356772  0.562574  1
  Fe  Fe85  1  0.161210  0.216924  0.508700  1
  Fe  Fe86  1  0.734360  0.082618  0.545455  1
  Fe  Fe87  1  0.524068  0.133794  0.576701  1
  Fe  Fe88  1  0.944867  0.264560  0.538577  1
  Fe  Fe89  1  0.336619  0.013721  0.519954  1
  Fe  Fe90  1  0.908802  0.873238  0.556679  1
  Fe  Fe91  1  0.403001  0.722293  0.505862  1
  Fe  Fe92  1  0.977323  0.586219  0.542558  1
  Fe  Fe93  1  0.498314  0.915207  0.546934  1
  Fe  Fe94  1  0.924400  0.045347  0.510268  1
  Fe  Fe95  1  0.375338  0.570922  0.552156  1
  Fe  Fe96  1  0.802371  0.697263  0.516614  1
  Fe  Fe97  1  0.796722  0.459708  0.622557  1
  Fe  Fe98  1  0.204973  0.607290  0.582993  1
  Fe  Fe99  1  0.297365  0.246281  0.590406  1
  Fe  Fe100  1  0.875855  0.084788  0.629714  1
  Fe  Fe101  1  0.498580  0.975268  0.618725  1
  Fe  Fe102  1  0.918260  0.114697  0.581415  1
  Fe  Fe103  1  0.704677  0.909369  0.590695  1
  Fe  Fe104  1  0.301522  0.757191  0.629277  1
  Fe  Fe105  1  0.384668  0.483589  0.615851  1
  Fe  Fe106  1  0.802652  0.632690  0.576690  1
  Fe  Fe107  1  0.718158  0.209046  0.600717  1
  Fe  Fe108  1  0.302493  0.049980  0.639360  1
  Fe  Fe109  1  0.304894  0.950836  0.582552  1
  Fe  Fe110  1  0.876820  0.799071  0.622351  1
  Fe  Fe111  1  0.675895  0.852131  0.650852  1
  Fe  Fe112  1  0.095633  0.000767  0.612807  1
  Fe  Fe113  1  0.481091  0.736343  0.592640  1
  Fe  Fe114  1  0.060824  0.589082  0.628765  1
  Fe  Fe115  1  0.531682  0.454577  0.578321  1
  Fe  Fe116  1  0.106338  0.308469  0.616545  1
  Fe  Fe117  1  0.643564  0.634355  0.619828  1
  Fe  Fe118  1  0.068849  0.782992  0.583603  1
  Fe  Fe119  1  0.543421  0.294683  0.623069  1
  Fe  Fe120  1  0.956061  0.439914  0.586623  1
  Fe  Fe121  1  0.972858  0.152430  0.700443  1
  Fe  Fe122  1  0.385790  0.309019  0.661481  1
  Fe  Fe123  1  0.461030  0.929685  0.668395  1
  Fe  Fe124  1  0.048336  0.778356  0.707081  1
  Fe  Fe125  1  0.673099  0.665881  0.694164  1
  Fe  Fe126  1  0.084824  0.819690  0.656415  1
  Fe  Fe127  1  0.890943  0.600665  0.667843  1
  Fe  Fe128  1  0.482917  0.443923  0.705854  1
  Fe  Fe129  1  0.556397  0.173382  0.694769  1
  Fe  Fe130  1  0.969833  0.328800  0.654740  1
  Fe  Fe131  1  0.882255  0.890855  0.677235  1
  Fe  Fe132  1  0.467771  0.730484  0.715900  1
  Fe  Fe133  1  0.456718  0.634968  0.662756  1
  Fe  Fe134  1  0.047332  0.484859  0.700288  1
  Fe  Fe135  1  0.848557  0.537475  0.727837  1
  Fe  Fe136  1  0.261827  0.692874  0.689391  1
  Fe  Fe137  1  0.645116  0.434227  0.666951  1
  Fe  Fe138  1  0.242351  0.302737  0.705048  1
  Fe  Fe139  1  0.688392  0.153430  0.655696  1
  Fe  Fe140  1  0.268350  0.001606  0.692964  1
  Fe  Fe141  1  0.812592  0.318521  0.696525  1
  Fe  Fe142  1  0.225412  0.475238  0.657428  1
  Fe  Fe143  1  0.713451  0.980307  0.700489  1
  Fe  Fe144  1  0.130502  0.137845  0.661583  1
  C  C145  1  0.924080  0.566438  0.345890  1
  C  C146  1  0.356255  0.705761  0.309411  1
  C  C147  1  0.057012  0.753156  0.288336  1
  C  C148  1  0.642584  0.627118  0.325848  1
  C  C149  1  0.122606  0.109939  0.329397  1
  C  C150  1  0.550175  0.252483  0.292329  1
  C  C151  1  0.828109  0.191255  0.311943  1
  C  C152  1  0.401146  0.062022  0.349009  1
  C  C153  1  0.066664  0.302150  0.419861  1
  C  C154  1  0.496059  0.436305  0.383398  1
  C  C155  1  0.205677  0.491627  0.361403  1
  C  C156  1  0.775729  0.356356  0.399042  1
  C  C157  1  0.256344  0.839901  0.402923  1
  C  C158  1  0.687487  0.977998  0.365795  1
  C  C159  1  0.971759  0.932023  0.385176  1
  C  C160  1  0.542148  0.796841  0.421832  1
  C  C161  1  0.208217  0.034127  0.493427  1
  C  C162  1  0.637247  0.167136  0.456905  1
  C  C163  1  0.345846  0.223156  0.434982  1
  C  C164  1  0.917919  0.087680  0.471793  1
  C  C165  1  0.397400  0.572516  0.476261  1
  C  C166  1  0.826626  0.707424  0.439341  1
  C  C167  1  0.112797  0.662823  0.458314  1
  C  C168  1  0.682918  0.528752  0.494969  1
  C  C169  1  0.353649  0.770058  0.567009  1
  C  C170  1  0.780869  0.898801  0.530438  1
  C  C171  1  0.490341  0.954267  0.508376  1
  C  C172  1  0.063814  0.817433  0.544870  1
  C  C173  1  0.537314  0.301989  0.549813  1
  C  C174  1  0.966807  0.437563  0.512577  1
  C  C175  1  0.254821  0.394735  0.532138  1
  C  C176  1  0.826279  0.263681  0.568451  1
  C  C177  1  0.517689  0.478793  0.642430  1
  C  C178  1  0.931619  0.630030  0.604315  1
  C  C179  1  0.637042  0.680473  0.581517  1
  C  C180  1  0.218494  0.531445  0.619556  1
  C  C181  1  0.686758  0.019934  0.624008  1
  C  C182  1  0.107623  0.168368  0.585880  1
  C  C183  1  0.403310  0.122485  0.606574  1
  C  C184  1  0.988310  0.967574  0.645266  1
  C  C185  1  0.692368  0.165038  0.720412  1
  C  C186  1  0.103571  0.321179  0.680957  1
  C  C187  1  0.803180  0.375056  0.658740  1
  C  C188  1  0.388930  0.219104  0.697381  1
  C  C189  1  0.859625  0.704781  0.700909  1
  C  C190  1  0.272040  0.860541  0.662556  1
  C  C191  1  0.572198  0.810375  0.683833  1
  C  C192  1  0.158783  0.657791  0.722457  1
