# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85747457
_cell_length_b   7.94433271
_cell_length_c   48.19681091
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   71.93915552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe162 C81'
_cell_volume   4680.44994469
_cell_formula_units_Z   81
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  0.498956  0.132417  0.303604  1
  Fe  Fe2  1  0.832289  0.799083  0.303604  1
  Fe  Fe3  1  0.935578  0.190841  0.277864  1
  Fe  Fe4  1  0.165622  0.465750  0.303604  1
  Fe  Fe5  1  0.268912  0.857508  0.277864  1
  Fe  Fe6  1  0.222420  0.157837  0.293898  1
  Fe  Fe7  1  0.602246  0.524174  0.277864  1
  Fe  Fe8  1  0.555753  0.824503  0.293898  1
  Fe  Fe9  1  0.889087  0.491170  0.293898  1
  Fe  Fe10  1  0.352317  0.092792  0.322877  1
  Fe  Fe11  1  0.685650  0.759460  0.322877  1
  Fe  Fe12  1  0.770832  0.174746  0.282871  1
  Fe  Fe13  1  0.018983  0.426126  0.322877  1
  Fe  Fe14  1  0.104166  0.841413  0.282871  1
  Fe  Fe15  1  0.070774  0.127110  0.306895  1
  Fe  Fe16  1  0.437499  0.508080  0.282871  1
  Fe  Fe17  1  0.404108  0.793777  0.306895  1
  Fe  Fe18  1  0.737441  0.460443  0.306895  1
  Fe  Fe19  1  0.325996  0.004412  0.361562  1
  Fe  Fe20  1  0.659330  0.671079  0.361563  1
  Fe  Fe21  1  0.773445  0.081689  0.326960  1
  Fe  Fe22  1  0.992663  0.337745  0.361562  1
  Fe  Fe23  1  0.106779  0.748356  0.326960  1
  Fe  Fe24  1  0.049230  0.042821  0.345522  1
  Fe  Fe25  1  0.440112  0.415023  0.326960  1
  Fe  Fe26  1  0.382564  0.709488  0.345522  1
  Fe  Fe27  1  0.715897  0.376155  0.345522  1
  Fe  Fe28  1  0.176544  0.978920  0.372829  1
  Fe  Fe29  1  0.509877  0.645586  0.372829  1
  Fe  Fe30  1  0.618317  0.056694  0.338508  1
  Fe  Fe31  1  0.843211  0.312253  0.372829  1
  Fe  Fe32  1  0.951649  0.723361  0.338508  1
  Fe  Fe33  1  0.898653  0.018449  0.356164  1
  Fe  Fe34  1  0.284983  0.390027  0.338508  1
  Fe  Fe35  1  0.231986  0.685116  0.356164  1
  Fe  Fe36  1  0.565319  0.351783  0.356164  1
  Fe  Fe37  1  0.154556  0.889109  0.411393  1
  Fe  Fe38  1  0.487889  0.555776  0.411393  1
  Fe  Fe39  1  0.601838  0.966040  0.378029  1
  Fe  Fe40  1  0.821223  0.222443  0.411393  1
  Fe  Fe41  1  0.935171  0.632707  0.378029  1
  Fe  Fe42  1  0.878017  0.927721  0.394830  1
  Fe  Fe43  1  0.268504  0.299373  0.378029  1
  Fe  Fe44  1  0.211351  0.594387  0.394830  1
  Fe  Fe45  1  0.544684  0.261054  0.394830  1
  Fe  Fe46  1  0.005457  0.863741  0.422454  1
  Fe  Fe47  1  0.338790  0.530408  0.422454  1
  Fe  Fe48  1  0.452630  0.939867  0.389235  1
  Fe  Fe49  1  0.672123  0.197075  0.422454  1
  Fe  Fe50  1  0.785964  0.606534  0.389235  1
  Fe  Fe51  1  0.728912  0.901988  0.405862  1
  Fe  Fe52  1  0.119297  0.273200  0.389235  1
  Fe  Fe53  1  0.062246  0.568655  0.405862  1
  Fe  Fe54  1  0.395579  0.235322  0.405862  1
  Fe  Fe55  1  0.984288  0.774583  0.461223  1
  Fe  Fe56  1  0.317622  0.441250  0.461223  1
  Fe  Fe57  1  0.431057  0.850754  0.427958  1
  Fe  Fe58  1  0.650955  0.107916  0.461223  1
  Fe  Fe59  1  0.764391  0.517420  0.427958  1
  Fe  Fe60  1  0.707831  0.812829  0.444638  1
  Fe  Fe61  1  0.097724  0.184087  0.427958  1
  Fe  Fe62  1  0.041165  0.479496  0.444638  1
  Fe  Fe63  1  0.374498  0.146163  0.444638  1
  Fe  Fe64  1  0.835080  0.748990  0.472336  1
  Fe  Fe65  1  0.168413  0.415657  0.472336  1
  Fe  Fe66  1  0.281952  0.825247  0.439053  1
  Fe  Fe67  1  0.501746  0.082324  0.472336  1
  Fe  Fe68  1  0.615286  0.491914  0.439053  1
  Fe  Fe69  1  0.558444  0.787283  0.455735  1
  Fe  Fe70  1  0.948619  0.158580  0.439053  1
  Fe  Fe71  1  0.891777  0.453949  0.455735  1
  Fe  Fe72  1  0.225111  0.120616  0.455735  1
  Fe  Fe73  1  0.813926  0.659797  0.511074  1
  Fe  Fe74  1  0.147260  0.326464  0.511074  1
  Fe  Fe75  1  0.260784  0.736289  0.477831  1
  Fe  Fe76  1  0.480593  0.993131  0.511074  1
  Fe  Fe77  1  0.594118  0.402956  0.477831  1
  Fe  Fe78  1  0.537366  0.698012  0.494466  1
  Fe  Fe79  1  0.927451  0.069623  0.477831  1
  Fe  Fe80  1  0.870699  0.364679  0.494466  1
  Fe  Fe81  1  0.204033  0.031345  0.494466  1
  Fe  Fe82  1  0.664790  0.634214  0.522179  1
  Fe  Fe83  1  0.998123  0.300881  0.522179  1
  Fe  Fe84  1  0.111648  0.710706  0.488937  1
  Fe  Fe85  1  0.331457  0.967547  0.522179  1
  Fe  Fe86  1  0.444982  0.377373  0.488937  1
  Fe  Fe87  1  0.388208  0.672492  0.505545  1
  Fe  Fe88  1  0.778315  0.044039  0.488937  1
  Fe  Fe89  1  0.721542  0.339158  0.505545  1
  Fe  Fe90  1  0.054875  0.005825  0.505545  1
  Fe  Fe91  1  0.643622  0.545256  0.560958  1
  Fe  Fe92  1  0.976956  0.211923  0.560958  1
  Fe  Fe93  1  0.090495  0.621513  0.527674  1
  Fe  Fe94  1  0.310289  0.878590  0.560958  1
  Fe  Fe95  1  0.423828  0.288180  0.527674  1
  Fe  Fe96  1  0.367131  0.583221  0.544275  1
  Fe  Fe97  1  0.757161  0.954847  0.527674  1
  Fe  Fe98  1  0.700464  0.249887  0.544275  1
  Fe  Fe99  1  0.033797  0.916554  0.544275  1
  Fe  Fe100  1  0.494518  0.519750  0.572052  1
  Fe  Fe101  1  0.827851  0.186416  0.572052  1
  Fe  Fe102  1  0.941286  0.595920  0.538787  1
  Fe  Fe103  1  0.161184  0.853083  0.572052  1
  Fe  Fe104  1  0.274620  0.262587  0.538787  1
  Fe  Fe105  1  0.217743  0.557674  0.555372  1
  Fe  Fe106  1  0.607953  0.929254  0.538787  1
  Fe  Fe107  1  0.551077  0.224341  0.555372  1
  Fe  Fe108  1  0.884410  0.891007  0.555372  1
  Fe  Fe109  1  0.472944  0.430636  0.610775  1
  Fe  Fe110  1  0.806278  0.097303  0.610775  1
  Fe  Fe111  1  0.920118  0.506762  0.577557  1
  Fe  Fe112  1  0.139611  0.763970  0.610775  1
  Fe  Fe113  1  0.253451  0.173429  0.577557  1
  Fe  Fe114  1  0.196662  0.468515  0.594148  1
  Fe  Fe115  1  0.586785  0.840096  0.577557  1
  Fe  Fe116  1  0.529995  0.135182  0.594148  1
  Fe  Fe117  1  0.863329  0.801848  0.594148  1
  Fe  Fe118  1  0.323737  0.404464  0.621981  1
  Fe  Fe119  1  0.657070  0.071130  0.621981  1
  Fe  Fe120  1  0.771019  0.481394  0.588618  1
  Fe  Fe121  1  0.990404  0.737797  0.621981  1
  Fe  Fe122  1  0.104352  0.148061  0.588618  1
  Fe  Fe123  1  0.047557  0.442783  0.605180  1
  Fe  Fe124  1  0.437686  0.814728  0.588618  1
  Fe  Fe125  1  0.380891  0.109449  0.605180  1
  Fe  Fe126  1  0.714224  0.776116  0.605180  1
  Fe  Fe127  1  0.307258  0.313810  0.661503  1
  Fe  Fe128  1  0.640591  0.980477  0.661502  1
  Fe  Fe129  1  0.749030  0.391584  0.627182  1
  Fe  Fe130  1  0.973925  0.647143  0.661503  1
  Fe  Fe131  1  0.082364  0.058250  0.627181  1
  Fe  Fe132  1  0.026922  0.352054  0.643847  1
  Fe  Fe133  1  0.415697  0.724917  0.627182  1
  Fe  Fe134  1  0.360255  0.018721  0.643847  1
  Fe  Fe135  1  0.693589  0.685387  0.643847  1
  Fe  Fe136  1  0.152129  0.288814  0.673050  1
  Fe  Fe137  1  0.485463  0.955481  0.673051  1
  Fe  Fe138  1  0.599578  0.366092  0.638448  1
  Fe  Fe139  1  0.818796  0.622147  0.673050  1
  Fe  Fe140  1  0.932912  0.032758  0.638448  1
  Fe  Fe141  1  0.876345  0.327682  0.654488  1
  Fe  Fe142  1  0.266245  0.699425  0.638448  1
  Fe  Fe143  1  0.209678  0.994349  0.654488  1
  Fe  Fe144  1  0.543011  0.661016  0.654488  1
  Fe  Fe145  1  0.154742  0.195756  0.717139  1
  Fe  Fe146  1  0.488102  0.862429  0.717135  1
  Fe  Fe147  1  0.573257  0.277711  0.677133  1
  Fe  Fe148  1  0.821409  0.529090  0.717139  1
  Fe  Fe149  1  0.906591  0.944377  0.677133  1
  Fe  Fe150  1  0.854800  0.243393  0.693116  1
  Fe  Fe151  1  0.239924  0.611044  0.677133  1
  Fe  Fe152  1  0.188134  0.910060  0.693116  1
  Fe  Fe153  1  0.521467  0.576727  0.693116  1
  Fe  Fe154  1  0.989996  0.179662  0.722146  1
  Fe  Fe155  1  0.323329  0.846329  0.722146  1
  Fe  Fe156  1  0.426619  0.238086  0.696406  1
  Fe  Fe157  1  0.656662  0.512996  0.722146  1
  Fe  Fe158  1  0.759989  0.904750  0.696409  1
  Fe  Fe159  1  0.703155  0.212667  0.706113  1
  Fe  Fe160  1  0.093286  0.571420  0.696406  1
  Fe  Fe161  1  0.036509  0.879335  0.706111  1
  Fe  Fe162  1  0.369821  0.546000  0.706113  1
  C  C163  1  0.364280  0.170283  0.283657  1
  C  C164  1  0.697613  0.836950  0.283657  1
  C  C165  1  0.645594  0.144399  0.301438  1
  C  C166  1  0.030946  0.503617  0.283657  1
  C  C167  1  0.978927  0.811066  0.301438  1
  C  C168  1  0.922566  0.108667  0.317599  1
  C  C169  1  0.312260  0.477733  0.301438  1
  C  C170  1  0.255899  0.775334  0.317599  1
  C  C171  1  0.589233  0.442000  0.317599  1
  C  C172  1  0.199020  0.067712  0.333573  1
  C  C173  1  0.532354  0.734379  0.333573  1
  C  C174  1  0.474646  0.029228  0.350579  1
  C  C175  1  0.865687  0.401046  0.333573  1
  C  C176  1  0.807980  0.695895  0.350579  1
  C  C177  1  0.750239  0.992387  0.366972  1
  C  C178  1  0.141313  0.362561  0.350579  1
  C  C179  1  0.083573  0.659054  0.366972  1
  C  C180  1  0.416906  0.325720  0.366972  1
  C  C181  1  0.026675  0.952272  0.383470  1
  C  C182  1  0.360008  0.618939  0.383470  1
  C  C183  1  0.303648  0.914999  0.400437  1
  C  C184  1  0.693342  0.285606  0.383470  1
  C  C185  1  0.636981  0.581665  0.400437  1
  C  C186  1  0.580174  0.876541  0.416957  1
  C  C187  1  0.970315  0.248332  0.400437  1
  C  C188  1  0.913507  0.543208  0.416957  1
  C  C189  1  0.246841  0.209874  0.416957  1
  C  C190  1  0.856558  0.838077  0.433537  1
  C  C191  1  0.189891  0.504743  0.433537  1
  C  C192  1  0.133117  0.799989  0.450174  1
  C  C193  1  0.523224  0.171410  0.433537  1
  C  C194  1  0.466451  0.466656  0.450174  1
  C  C195  1  0.409647  0.761775  0.466768  1
  C  C196  1  0.799784  0.133323  0.450174  1
  C  C197  1  0.742980  0.428442  0.466768  1
  C  C198  1  0.076313  0.095108  0.466768  1
  C  C199  1  0.686186  0.723482  0.483380  1
  C  C200  1  0.019520  0.390149  0.483380  1
  C  C201  1  0.962787  0.685252  0.500005  1
  C  C202  1  0.352853  0.056816  0.483380  1
  C  C203  1  0.296121  0.351918  0.500005  1
  C  C204  1  0.239388  0.647021  0.516630  1
  C  C205  1  0.629454  0.018585  0.500005  1
  C  C206  1  0.572721  0.313688  0.516630  1
  C  C207  1  0.906055  0.980354  0.516630  1
  C  C208  1  0.515928  0.608729  0.533243  1
  C  C209  1  0.849261  0.275395  0.533243  1
  C  C210  1  0.792457  0.570514  0.549836  1
  C  C211  1  0.182595  0.942062  0.533243  1
  C  C212  1  0.125791  0.237181  0.549836  1
  C  C213  1  0.069017  0.532427  0.566473  1
  C  C214  1  0.459124  0.903847  0.549836  1
  C  C215  1  0.402350  0.199093  0.566473  1
  C  C216  1  0.735684  0.865760  0.566473  1
  C  C217  1  0.345401  0.493962  0.583054  1
  C  C218  1  0.678734  0.160629  0.583054  1
  C  C219  1  0.621927  0.455505  0.599574  1
  C  C220  1  0.012067  0.827296  0.583054  1
  C  C221  1  0.955260  0.122171  0.599574  1
  C  C222  1  0.898899  0.418231  0.616541  1
  C  C223  1  0.288593  0.788838  0.599574  1
  C  C224  1  0.232233  0.084898  0.616541  1
  C  C225  1  0.565566  0.751565  0.616541  1
  C  C226  1  0.175335  0.378116  0.633038  1
  C  C227  1  0.508669  0.044783  0.633038  1
  C  C228  1  0.450928  0.341275  0.649431  1
  C  C229  1  0.842002  0.711450  0.633038  1
  C  C230  1  0.784262  0.007942  0.649431  1
  C  C231  1  0.726554  0.302791  0.666437  1
  C  C232  1  0.117595  0.674609  0.649431  1
  C  C233  1  0.059888  0.969458  0.666437  1
  C  C234  1  0.393221  0.636125  0.666437  1
  C  C235  1  0.003009  0.261836  0.682412  1
  C  C236  1  0.336342  0.928503  0.682412  1
  C  C237  1  0.279980  0.226105  0.698573  1
  C  C238  1  0.669675  0.595170  0.682412  1
  C  C239  1  0.613268  0.892762  0.698577  1
  C  C240  1  0.561295  0.200220  0.716354  1
  C  C241  1  0.946647  0.559438  0.698573  1
  C  C242  1  0.894591  0.866889  0.716353  1
  C  C243  1  0.227962  0.533553  0.716354  1
