# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.85491398
_cell_length_b   6.42190803
_cell_length_c   47.75865395
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.57515439
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe126 C42'
_cell_volume   3604.19065093
_cell_formula_units_Z   42
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  0.382234  0.592093  0.269278  1
  Fe  Fe2  1  0.726802  0.428313  0.291038  1
  Fe  Fe3  1  0.070415  0.262778  0.313458  1
  Fe  Fe4  1  0.284156  0.724493  0.317427  1
  Fe  Fe5  1  0.588019  0.050416  0.274172  1
  Fe  Fe6  1  0.937702  0.884949  0.295113  1
  Fe  Fe7  1  0.378278  0.001588  0.282029  1
  Fe  Fe8  1  0.728781  0.839008  0.303966  1
  Fe  Fe9  1  0.078686  0.673578  0.325011  1
  Fe  Fe10  1  0.151599  0.517454  0.277410  1
  Fe  Fe11  1  0.500317  0.357680  0.298774  1
  Fe  Fe12  1  0.847391  0.195954  0.321652  1
  Fe  Fe13  1  0.275472  0.315781  0.305225  1
  Fe  Fe14  1  0.622840  0.155018  0.327163  1
  Fe  Fe15  1  0.934540  0.472689  0.283337  1
  Fe  Fe16  1  0.161256  0.959917  0.285923  1
  Fe  Fe17  1  0.505475  0.795747  0.307995  1
  Fe  Fe18  1  0.851211  0.634458  0.330466  1
  Fe  Fe19  1  0.416745  0.102738  0.333680  1
  Fe  Fe20  1  0.762180  0.943632  0.356370  1
  Fe  Fe21  1  0.107868  0.783187  0.378907  1
  Fe  Fe22  1  0.321515  0.245229  0.384038  1
  Fe  Fe23  1  0.629985  0.566157  0.339766  1
  Fe  Fe24  1  0.974430  0.405338  0.362484  1
  Fe  Fe25  1  0.423639  0.514948  0.346940  1
  Fe  Fe26  1  0.768594  0.355194  0.369257  1
  Fe  Fe27  1  0.115584  0.194364  0.391188  1
  Fe  Fe28  1  0.193108  0.035738  0.343866  1
  Fe  Fe29  1  0.538826  0.875124  0.366367  1
  Fe  Fe30  1  0.885048  0.715197  0.388653  1
  Fe  Fe31  1  0.313690  0.834842  0.372027  1
  Fe  Fe32  1  0.658973  0.676358  0.394339  1
  Fe  Fe33  1  0.967729  0.994106  0.349717  1
  Fe  Fe34  1  0.198768  0.471890  0.352767  1
  Fe  Fe35  1  0.543952  0.313959  0.374771  1
  Fe  Fe36  1  0.889289  0.153596  0.396995  1
  Fe  Fe37  1  0.453423  0.624289  0.401194  1
  Fe  Fe38  1  0.799328  0.465569  0.423542  1
  Fe  Fe39  1  0.145407  0.306694  0.445713  1
  Fe  Fe40  1  0.358069  0.767969  0.450990  1
  Fe  Fe41  1  0.667377  0.086534  0.406118  1
  Fe  Fe42  1  0.012475  0.927080  0.428661  1
  Fe  Fe43  1  0.461266  0.035490  0.413451  1
  Fe  Fe44  1  0.806820  0.876714  0.435802  1
  Fe  Fe45  1  0.152301  0.717769  0.458063  1
  Fe  Fe46  1  0.230829  0.556165  0.410849  1
  Fe  Fe47  1  0.576305  0.397542  0.432892  1
  Fe  Fe48  1  0.921934  0.238328  0.455075  1
  Fe  Fe49  1  0.351685  0.356046  0.438663  1
  Fe  Fe50  1  0.697232  0.197216  0.460893  1
  Fe  Fe51  1  0.005674  0.515278  0.416473  1
  Fe  Fe52  1  0.235299  0.995503  0.419286  1
  Fe  Fe53  1  0.580998  0.836625  0.441522  1
  Fe  Fe54  1  0.926819  0.676946  0.463816  1
  Fe  Fe55  1  0.491266  0.147571  0.467820  1
  Fe  Fe56  1  0.836980  0.988195  0.490033  1
  Fe  Fe57  1  0.182539  0.828738  0.512272  1
  Fe  Fe58  1  0.395751  0.290810  0.517675  1
  Fe  Fe59  1  0.703788  0.608804  0.473267  1
  Fe  Fe60  1  0.049555  0.449491  0.495478  1
  Fe  Fe61  1  0.498115  0.558832  0.480336  1
  Fe  Fe62  1  0.843848  0.399455  0.502546  1
  Fe  Fe63  1  0.189722  0.239980  0.524701  1
  Fe  Fe64  1  0.267739  0.079408  0.477359  1
  Fe  Fe65  1  0.613573  0.919880  0.499618  1
  Fe  Fe66  1  0.959322  0.760571  0.521891  1
  Fe  Fe67  1  0.388380  0.878902  0.505339  1
  Fe  Fe68  1  0.734816  0.719982  0.527741  1
  Fe  Fe69  1  0.042900  0.037993  0.483146  1
  Fe  Fe70  1  0.272662  0.517542  0.486028  1
  Fe  Fe71  1  0.618463  0.358216  0.508300  1
  Fe  Fe72  1  0.964142  0.199070  0.530502  1
  Fe  Fe73  1  0.528742  0.670268  0.534573  1
  Fe  Fe74  1  0.874256  0.510329  0.556777  1
  Fe  Fe75  1  0.220028  0.351703  0.579052  1
  Fe  Fe76  1  0.432428  0.812362  0.584318  1
  Fe  Fe77  1  0.741264  0.131095  0.539887  1
  Fe  Fe78  1  0.086757  0.971543  0.562138  1
  Fe  Fe79  1  0.535177  0.081125  0.546860  1
  Fe  Fe80  1  0.881588  0.921835  0.569369  1
  Fe  Fe81  1  0.226764  0.762697  0.591371  1
  Fe  Fe82  1  0.305040  0.601257  0.544117  1
  Fe  Fe83  1  0.651020  0.442705  0.566385  1
  Fe  Fe84  1  0.996597  0.282902  0.588578  1
  Fe  Fe85  1  0.426139  0.401374  0.572162  1
  Fe  Fe86  1  0.771994  0.242138  0.594397  1
  Fe  Fe87  1  0.080128  0.560325  0.549855  1
  Fe  Fe88  1  0.310028  0.040205  0.552701  1
  Fe  Fe89  1  0.655719  0.880869  0.574747  1
  Fe  Fe90  1  0.001600  0.721490  0.597518  1
  Fe  Fe91  1  0.565889  0.192449  0.601283  1
  Fe  Fe92  1  0.912328  0.034168  0.623553  1
  Fe  Fe93  1  0.257648  0.872923  0.645435  1
  Fe  Fe94  1  0.468757  0.332553  0.651147  1
  Fe  Fe95  1  0.779154  0.654323  0.606736  1
  Fe  Fe96  1  0.123451  0.493034  0.628846  1
  Fe  Fe97  1  0.572790  0.603522  0.613646  1
  Fe  Fe98  1  0.918254  0.445017  0.635880  1
  Fe  Fe99  1  0.264583  0.285078  0.658604  1
  Fe  Fe100  1  0.342419  0.124038  0.610696  1
  Fe  Fe101  1  0.688266  0.964902  0.632816  1
  Fe  Fe102  1  0.033458  0.806710  0.655730  1
  Fe  Fe103  1  0.462648  0.922406  0.638495  1
  Fe  Fe104  1  0.809638  0.764121  0.661487  1
  Fe  Fe105  1  0.118295  0.082972  0.616695  1
  Fe  Fe106  1  0.347210  0.562537  0.619352  1
  Fe  Fe107  1  0.693146  0.402808  0.641849  1
  Fe  Fe108  1  0.039051  0.242709  0.663613  1
  Fe  Fe109  1  0.604414  0.714469  0.667487  1
  Fe  Fe110  1  0.946084  0.552676  0.690217  1
  Fe  Fe111  1  0.286457  0.383342  0.711165  1
  Fe  Fe112  1  0.510770  0.855077  0.717328  1
  Fe  Fe113  1  0.814248  0.173062  0.673392  1
  Fe  Fe114  1  0.163313  0.014443  0.695624  1
  Fe  Fe115  1  0.608370  0.124569  0.679338  1
  Fe  Fe116  1  0.954348  0.962601  0.701291  1
  Fe  Fe117  1  0.301143  0.796478  0.722793  1
  Fe  Fe118  1  0.378094  0.644316  0.677730  1
  Fe  Fe119  1  0.725565  0.480630  0.699441  1
  Fe  Fe120  1  0.072685  0.314757  0.721347  1
  Fe  Fe121  1  0.499478  0.442114  0.705596  1
  Fe  Fe122  1  0.847165  0.282742  0.727643  1
  Fe  Fe123  1  0.154082  0.603146  0.683131  1
  Fe  Fe124  1  0.384725  0.080609  0.686320  1
  Fe  Fe125  1  0.728334  0.923579  0.708684  1
  Fe  Fe126  1  0.073684  0.762375  0.730170  1
  C  C127  1  0.264613  0.761104  0.277872  1
  C  C128  1  0.612249  0.602785  0.300153  1
  C  C129  1  0.958536  0.442201  0.322829  1
  C  C130  1  0.373769  0.293049  0.273691  1
  C  C131  1  0.722856  0.130575  0.296015  1
  C  C132  1  0.067542  0.965515  0.318663  1
  C  C133  1  0.305577  0.280207  0.344345  1
  C  C134  1  0.650235  0.121122  0.366449  1
  C  C135  1  0.996280  0.961465  0.388966  1
  C  C136  1  0.413699  0.807801  0.340966  1
  C  C137  1  0.759387  0.648409  0.363391  1
  C  C138  1  0.105790  0.487532  0.385454  1
  C  C139  1  0.341925  0.802619  0.411299  1
  C  C140  1  0.687623  0.643651  0.433580  1
  C  C141  1  0.033448  0.484149  0.455786  1
  C  C142  1  0.451217  0.328355  0.407524  1
  C  C143  1  0.796692  0.169398  0.429743  1
  C  C144  1  0.142524  0.010597  0.452017  1
  C  C145  1  0.379414  0.325007  0.477980  1
  C  C146  1  0.725133  0.165648  0.500192  1
  C  C147  1  0.070823  0.006427  0.522444  1
  C  C148  1  0.488323  0.851633  0.474271  1
  C  C149  1  0.834069  0.692334  0.496545  1
  C  C150  1  0.179868  0.532887  0.518751  1
  C  C151  1  0.416493  0.847190  0.544624  1
  C  C152  1  0.762755  0.688214  0.567036  1
  C  C153  1  0.107990  0.528908  0.589158  1
  C  C154  1  0.525804  0.374334  0.541031  1
  C  C155  1  0.871376  0.214406  0.563230  1
  C  C156  1  0.217048  0.055619  0.585389  1
  C  C157  1  0.453992  0.369750  0.611464  1
  C  C158  1  0.799913  0.210487  0.633695  1
  C  C159  1  0.146404  0.050522  0.655971  1
  C  C160  1  0.563013  0.896220  0.607481  1
  C  C161  1  0.908793  0.738363  0.630209  1
  C  C162  1  0.253994  0.577020  0.652016  1
  C  C163  1  0.490958  0.888234  0.677724  1
  C  C164  1  0.834681  0.729728  0.700873  1
  C  C165  1  0.179406  0.567242  0.722471  1
  C  C166  1  0.599010  0.418588  0.674327  1
  C  C167  1  0.945736  0.256844  0.696262  1
  C  C168  1  0.293056  0.092225  0.719322  1
