# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.48742907
_cell_length_b   8.53682508
_cell_length_c   45.85645011
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   48.08331889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe156 C78'
_cell_volume   4511.46319508
_cell_formula_units_Z   78
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  0.004620  0.859486  0.288572  1
  Fe  Fe2  1  0.639533  0.760947  0.307582  1
  Fe  Fe3  1  0.004620  0.359486  0.288572  1
  Fe  Fe4  1  0.378250  0.432837  0.276985  1
  Fe  Fe5  1  0.639533  0.260947  0.307582  1
  Fe  Fe6  1  0.378250  0.932837  0.276985  1
  Fe  Fe7  1  0.863440  0.826727  0.292373  1
  Fe  Fe8  1  0.620229  0.479766  0.277047  1
  Fe  Fe9  1  0.863440  0.326727  0.292373  1
  Fe  Fe10  1  0.236124  0.402934  0.281209  1
  Fe  Fe11  1  0.620229  0.979766  0.277047  1
  Fe  Fe12  1  0.236124  0.902934  0.281209  1
  Fe  Fe13  1  0.904336  0.121509  0.329626  1
  Fe  Fe14  1  0.537474  0.043060  0.342914  1
  Fe  Fe15  1  0.904336  0.621509  0.329626  1
  Fe  Fe16  1  0.273877  0.694734  0.318162  1
  Fe  Fe17  1  0.537474  0.543060  0.342914  1
  Fe  Fe18  1  0.273877  0.194734  0.318162  1
  Fe  Fe19  1  0.783698  0.085250  0.334905  1
  Fe  Fe20  1  0.510878  0.752212  0.311566  1
  Fe  Fe21  1  0.783698  0.585250  0.334905  1
  Fe  Fe22  1  0.145692  0.668570  0.322296  1
  Fe  Fe23  1  0.510878  0.252212  0.311566  1
  Fe  Fe24  1  0.145692  0.168570  0.322296  1
  Fe  Fe25  1  0.802335  0.392039  0.365626  1
  Fe  Fe26  1  0.435188  0.320363  0.377250  1
  Fe  Fe27  1  0.802335  0.892039  0.365626  1
  Fe  Fe28  1  0.170127  0.968255  0.354129  1
  Fe  Fe29  1  0.435188  0.820363  0.377250  1
  Fe  Fe30  1  0.170127  0.468255  0.354129  1
  Fe  Fe31  1  0.679827  0.368411  0.369528  1
  Fe  Fe32  1  0.415234  0.018610  0.346526  1
  Fe  Fe33  1  0.679827  0.868411  0.369528  1
  Fe  Fe34  1  0.046566  0.943186  0.357924  1
  Fe  Fe35  1  0.415234  0.518610  0.346526  1
  Fe  Fe36  1  0.046566  0.443186  0.357924  1
  Fe  Fe37  1  0.700131  0.671152  0.400020  1
  Fe  Fe38  1  0.332528  0.597924  0.411462  1
  Fe  Fe39  1  0.700131  0.171152  0.400020  1
  Fe  Fe40  1  0.067407  0.245670  0.388576  1
  Fe  Fe41  1  0.332528  0.097924  0.411462  1
  Fe  Fe42  1  0.067407  0.745670  0.388576  1
  Fe  Fe43  1  0.577746  0.646896  0.403859  1
  Fe  Fe44  1  0.312722  0.295360  0.381023  1
  Fe  Fe45  1  0.577746  0.146896  0.403859  1
  Fe  Fe46  1  0.945007  0.220840  0.392369  1
  Fe  Fe47  1  0.312722  0.795360  0.381023  1
  Fe  Fe48  1  0.945007  0.720840  0.392369  1
  Fe  Fe49  1  0.597877  0.949446  0.434422  1
  Fe  Fe50  1  0.229974  0.875809  0.445786  1
  Fe  Fe51  1  0.597877  0.449446  0.434422  1
  Fe  Fe52  1  0.965220  0.523495  0.422901  1
  Fe  Fe53  1  0.229974  0.375809  0.445786  1
  Fe  Fe54  1  0.965220  0.023495  0.422901  1
  Fe  Fe55  1  0.475258  0.925113  0.438264  1
  Fe  Fe56  1  0.210045  0.573131  0.415247  1
  Fe  Fe57  1  0.475258  0.425113  0.438264  1
  Fe  Fe58  1  0.842600  0.498890  0.426760  1
  Fe  Fe59  1  0.210045  0.073131  0.415247  1
  Fe  Fe60  1  0.842600  0.998890  0.426760  1
  Fe  Fe61  1  0.495291  0.227857  0.468927  1
  Fe  Fe62  1  0.127719  0.153887  0.480340  1
  Fe  Fe63  1  0.495291  0.727857  0.468927  1
  Fe  Fe64  1  0.862636  0.801697  0.457333  1
  Fe  Fe65  1  0.127719  0.653887  0.480340  1
  Fe  Fe66  1  0.862636  0.301697  0.457333  1
  Fe  Fe67  1  0.372628  0.203244  0.472755  1
  Fe  Fe68  1  0.107784  0.850964  0.449596  1
  Fe  Fe69  1  0.372628  0.703244  0.472755  1
  Fe  Fe70  1  0.740316  0.776969  0.461179  1
  Fe  Fe71  1  0.107784  0.350964  0.449596  1
  Fe  Fe72  1  0.740316  0.276969  0.461179  1
  Fe  Fe73  1  0.392727  0.506047  0.503340  1
  Fe  Fe74  1  0.025300  0.432057  0.514820  1
  Fe  Fe75  1  0.392727  0.006047  0.503340  1
  Fe  Fe76  1  0.760319  0.079935  0.491820  1
  Fe  Fe77  1  0.025300  0.932057  0.514820  1
  Fe  Fe78  1  0.760319  0.579935  0.491820  1
  Fe  Fe79  1  0.270227  0.481265  0.507179  1
  Fe  Fe80  1  0.005246  0.129143  0.484180  1
  Fe  Fe81  1  0.270227  0.981265  0.507179  1
  Fe  Fe82  1  0.637819  0.055153  0.495660  1
  Fe  Fe83  1  0.005246  0.629143  0.484180  1
  Fe  Fe84  1  0.637819  0.555153  0.495660  1
  Fe  Fe85  1  0.290229  0.784231  0.537821  1
  Fe  Fe86  1  0.922762  0.710236  0.549403  1
  Fe  Fe87  1  0.290229  0.284231  0.537821  1
  Fe  Fe88  1  0.657918  0.357956  0.526245  1
  Fe  Fe89  1  0.922762  0.210236  0.549403  1
  Fe  Fe90  1  0.657918  0.857956  0.526245  1
  Fe  Fe91  1  0.167910  0.759503  0.541666  1
  Fe  Fe92  1  0.902827  0.407313  0.518660  1
  Fe  Fe93  1  0.167910  0.259503  0.541666  1
  Fe  Fe94  1  0.535254  0.333342  0.530072  1
  Fe  Fe95  1  0.902827  0.907313  0.518660  1
  Fe  Fe96  1  0.535254  0.833342  0.530072  1
  Fe  Fe97  1  0.187946  0.062310  0.572240  1
  Fe  Fe98  1  0.820500  0.988069  0.583752  1
  Fe  Fe99  1  0.187946  0.562310  0.572240  1
  Fe  Fe100  1  0.555288  0.636087  0.560735  1
  Fe  Fe101  1  0.820500  0.488069  0.583752  1
  Fe  Fe102  1  0.555288  0.136087  0.560735  1
  Fe  Fe103  1  0.065325  0.037705  0.576098  1
  Fe  Fe104  1  0.800572  0.685391  0.553214  1
  Fe  Fe105  1  0.065325  0.537705  0.576098  1
  Fe  Fe106  1  0.432669  0.611754  0.564578  1
  Fe  Fe107  1  0.800572  0.185391  0.553214  1
  Fe  Fe108  1  0.432669  0.111754  0.564578  1
  Fe  Fe109  1  0.085539  0.340360  0.606631  1
  Fe  Fe110  1  0.717823  0.265840  0.617976  1
  Fe  Fe111  1  0.085539  0.840360  0.606631  1
  Fe  Fe112  1  0.452799  0.914304  0.595141  1
  Fe  Fe113  1  0.717823  0.765840  0.617976  1
  Fe  Fe114  1  0.452799  0.414304  0.595141  1
  Fe  Fe115  1  0.963139  0.315530  0.610424  1
  Fe  Fe116  1  0.698018  0.963276  0.587537  1
  Fe  Fe117  1  0.963139  0.815530  0.610424  1
  Fe  Fe118  1  0.330415  0.890048  0.598979  1
  Fe  Fe119  1  0.698018  0.463276  0.587537  1
  Fe  Fe120  1  0.330415  0.390048  0.598979  1
  Fe  Fe121  1  0.983979  0.618013  0.641075  1
  Fe  Fe122  1  0.615312  0.542590  0.652473  1
  Fe  Fe123  1  0.983979  0.118013  0.641075  1
  Fe  Fe124  1  0.350719  0.192789  0.629472  1
  Fe  Fe125  1  0.615312  0.042590  0.652473  1
  Fe  Fe126  1  0.350719  0.692789  0.629472  1
  Fe  Fe127  1  0.860419  0.592945  0.644871  1
  Fe  Fe128  1  0.595358  0.240837  0.621750  1
  Fe  Fe129  1  0.860419  0.092945  0.644871  1
  Fe  Fe130  1  0.228210  0.169161  0.633374  1
  Fe  Fe131  1  0.595358  0.740837  0.621750  1
  Fe  Fe132  1  0.228210  0.669161  0.633374  1
  Fe  Fe133  1  0.884854  0.892630  0.676703  1
  Fe  Fe134  1  0.519668  0.808988  0.687434  1
  Fe  Fe135  1  0.884854  0.392630  0.676703  1
  Fe  Fe136  1  0.246847  0.475950  0.664095  1
  Fe  Fe137  1  0.519668  0.308988  0.687434  1
  Fe  Fe138  1  0.246847  0.975950  0.664095  1
  Fe  Fe139  1  0.756668  0.866466  0.680837  1
  Fe  Fe140  1  0.493071  0.518140  0.656085  1
  Fe  Fe141  1  0.756668  0.366466  0.680837  1
  Fe  Fe142  1  0.126210  0.439691  0.669373  1
  Fe  Fe143  1  0.493071  0.018140  0.656085  1
  Fe  Fe144  1  0.126210  0.939691  0.669373  1
  Fe  Fe145  1  0.794422  0.158266  0.717790  1
  Fe  Fe146  1  0.410317  0.081434  0.721952  1
  Fe  Fe147  1  0.794422  0.658266  0.717790  1
  Fe  Fe148  1  0.167105  0.734472  0.706626  1
  Fe  Fe149  1  0.410317  0.581434  0.721952  1
  Fe  Fe150  1  0.167105  0.234472  0.706626  1
  Fe  Fe151  1  0.652296  0.128363  0.722015  1
  Fe  Fe152  1  0.391013  0.800253  0.691418  1
  Fe  Fe153  1  0.652296  0.628363  0.722015  1
  Fe  Fe154  1  0.025926  0.701714  0.710428  1
  Fe  Fe155  1  0.391013  0.300253  0.691418  1
  Fe  Fe156  1  0.025926  0.201714  0.710428  1
  C  C157  1  0.758207  0.284857  0.304553  1
  C  C158  1  0.501199  0.945493  0.281198  1
  C  C159  1  0.758207  0.784857  0.304553  1
  C  C160  1  0.131150  0.859597  0.292874  1
  C  C161  1  0.501199  0.445493  0.281198  1
  C  C162  1  0.131150  0.359597  0.292874  1
  C  C163  1  0.660027  0.565219  0.338782  1
  C  C164  1  0.396465  0.214797  0.316355  1
  C  C165  1  0.660027  0.065219  0.338782  1
  C  C166  1  0.028719  0.136493  0.327452  1
  C  C167  1  0.396465  0.714797  0.316355  1
  C  C168  1  0.028719  0.636493  0.327452  1
  C  C169  1  0.557836  0.844366  0.373113  1
  C  C170  1  0.291572  0.494676  0.350250  1
  C  C171  1  0.557836  0.344366  0.373113  1
  C  C172  1  0.924831  0.417977  0.361747  1
  C  C173  1  0.291572  0.994676  0.350250  1
  C  C174  1  0.924831  0.917977  0.361747  1
  C  C175  1  0.455230  0.122459  0.407794  1
  C  C176  1  0.189819  0.770876  0.384154  1
  C  C177  1  0.455230  0.622459  0.407794  1
  C  C178  1  0.822569  0.695916  0.395910  1
  C  C179  1  0.189819  0.270876  0.384154  1
  C  C180  1  0.822569  0.195916  0.395910  1
  C  C181  1  0.352757  0.400325  0.442163  1
  C  C182  1  0.087522  0.048368  0.419101  1
  C  C183  1  0.352757  0.900325  0.442163  1
  C  C184  1  0.720173  0.974168  0.430637  1
  C  C185  1  0.087522  0.548368  0.419101  1
  C  C186  1  0.720173  0.474168  0.430637  1
  C  C187  1  0.250168  0.678514  0.476527  1
  C  C188  1  0.985204  0.326344  0.453581  1
  C  C189  1  0.250168  0.178514  0.476527  1
  C  C190  1  0.617724  0.252490  0.465056  1
  C  C191  1  0.985204  0.826344  0.453581  1
  C  C192  1  0.617724  0.752490  0.465056  1
  C  C193  1  0.147680  0.956758  0.510974  1
  C  C194  1  0.882866  0.604442  0.488025  1
  C  C195  1  0.147680  0.456758  0.510974  1
  C  C196  1  0.515273  0.530600  0.499500  1
  C  C197  1  0.882866  0.104442  0.488025  1
  C  C198  1  0.515273  0.030600  0.499500  1
  C  C199  1  0.045342  0.234856  0.545419  1
  C  C200  1  0.780378  0.882686  0.522473  1
  C  C201  1  0.045342  0.734856  0.545419  1
  C  C202  1  0.412822  0.808710  0.533943  1
  C  C203  1  0.780378  0.382686  0.522473  1
  C  C204  1  0.412822  0.308710  0.533943  1
  C  C205  1  0.943024  0.512832  0.579899  1
  C  C206  1  0.677788  0.160875  0.556837  1
  C  C207  1  0.943024  0.012832  0.579899  1
  C  C208  1  0.310373  0.087032  0.568362  1
  C  C209  1  0.677788  0.660875  0.556837  1
  C  C210  1  0.310373  0.587032  0.568362  1
  C  C211  1  0.840727  0.790324  0.614846  1
  C  C212  1  0.575316  0.438741  0.591206  1
  C  C213  1  0.840727  0.290324  0.614846  1
  C  C214  1  0.207977  0.365284  0.603089  1
  C  C215  1  0.575316  0.938741  0.591206  1
  C  C216  1  0.207977  0.865284  0.603089  1
  C  C217  1  0.738974  0.066524  0.648749  1
  C  C218  1  0.472710  0.716834  0.625886  1
  C  C219  1  0.738974  0.566524  0.648749  1
  C  C220  1  0.105714  0.643223  0.637252  1
  C  C221  1  0.472710  0.216834  0.625886  1
  C  C222  1  0.105714  0.143223  0.637252  1
  C  C223  1  0.634081  0.346403  0.682644  1
  C  C224  1  0.370519  0.995981  0.660217  1
  C  C225  1  0.634081  0.846403  0.682644  1
  C  C226  1  0.001826  0.924707  0.671548  1
  C  C227  1  0.370519  0.495981  0.660217  1
  C  C228  1  0.001826  0.424707  0.671548  1
  C  C229  1  0.529347  0.615707  0.717802  1
  C  C230  1  0.272339  0.276343  0.694446  1
  C  C231  1  0.529347  0.115707  0.717802  1
  C  C232  1  0.899396  0.201603  0.706126  1
  C  C233  1  0.272339  0.776343  0.694446  1
  C  C234  1  0.899396  0.701603  0.706126  1
