# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56304310
_cell_length_b   16.77726558
_cell_length_c   51.15656834
_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   'Fe216 C72'
_cell_volume   5632.84549743
_cell_formula_units_Z   72
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  0.248642  0.911257  0.284540  1
  Fe  Fe2  1  0.248642  0.296341  0.313069  1
  Fe  Fe3  1  0.248642  0.686056  0.336954  1
  Fe  Fe4  1  0.748642  0.907896  0.342486  1
  Fe  Fe5  1  0.748642  0.130450  0.292902  1
  Fe  Fe6  1  0.748642  0.521423  0.317860  1
  Fe  Fe7  1  0.248642  0.772187  0.297821  1
  Fe  Fe8  1  0.248642  0.155669  0.324968  1
  Fe  Fe9  1  0.248642  0.381528  0.272933  1
  Fe  Fe10  1  0.748642  0.607989  0.278658  1
  Fe  Fe11  1  0.748642  0.995237  0.307065  1
  Fe  Fe12  1  0.748642  0.380765  0.330728  1
  Fe  Fe13  1  0.423499  0.951895  0.334723  1
  Fe  Fe14  1  0.428624  0.178555  0.282037  1
  Fe  Fe15  1  0.427842  0.567922  0.304209  1
  Fe  Fe16  1  0.575062  0.872867  0.296655  1
  Fe  Fe17  1  0.570615  0.247123  0.323162  1
  Fe  Fe18  1  0.567887  0.474369  0.271166  1
  Fe  Fe19  1  0.072342  0.817376  0.344466  1
  Fe  Fe20  1  0.069312  0.033617  0.297081  1
  Fe  Fe21  1  0.070056  0.431042  0.321156  1
  Fe  Fe22  1  0.926411  0.725417  0.309970  1
  Fe  Fe23  1  0.923838  0.111173  0.335825  1
  Fe  Fe24  1  0.926042  0.335014  0.287113  1
  Fe  Fe25  1  0.570873  0.725417  0.309970  1
  Fe  Fe26  1  0.573446  0.111173  0.335825  1
  Fe  Fe27  1  0.571242  0.335014  0.287113  1
  Fe  Fe28  1  0.424942  0.817376  0.344466  1
  Fe  Fe29  1  0.427972  0.033617  0.297081  1
  Fe  Fe30  1  0.427228  0.431042  0.321156  1
  Fe  Fe31  1  0.922222  0.872867  0.296655  1
  Fe  Fe32  1  0.926669  0.247123  0.323162  1
  Fe  Fe33  1  0.929397  0.474369  0.271166  1
  Fe  Fe34  1  0.073785  0.951895  0.334723  1
  Fe  Fe35  1  0.068660  0.178555  0.282037  1
  Fe  Fe36  1  0.069442  0.567922  0.304209  1
  Fe  Fe37  1  0.248642  0.072138  0.364031  1
  Fe  Fe38  1  0.248642  0.460302  0.389342  1
  Fe  Fe39  1  0.248642  0.846571  0.412747  1
  Fe  Fe40  1  0.748642  0.070673  0.420117  1
  Fe  Fe41  1  0.748642  0.295118  0.369871  1
  Fe  Fe42  1  0.748642  0.686658  0.393991  1
  Fe  Fe43  1  0.248642  0.934950  0.376318  1
  Fe  Fe44  1  0.248642  0.318953  0.402208  1
  Fe  Fe45  1  0.248642  0.544930  0.349773  1
  Fe  Fe46  1  0.748642  0.770543  0.354925  1
  Fe  Fe47  1  0.748642  0.158314  0.383688  1
  Fe  Fe48  1  0.748642  0.544771  0.407068  1
  Fe  Fe49  1  0.424369  0.115218  0.411709  1
  Fe  Fe50  1  0.425116  0.340555  0.358065  1
  Fe  Fe51  1  0.426014  0.731067  0.382113  1
  Fe  Fe52  1  0.571201  0.032265  0.374399  1
  Fe  Fe53  1  0.571158  0.410809  0.399058  1
  Fe  Fe54  1  0.570532  0.636545  0.346820  1
  Fe  Fe55  1  0.071354  0.973071  0.422665  1
  Fe  Fe56  1  0.071836  0.202746  0.373182  1
  Fe  Fe57  1  0.071164  0.594584  0.397328  1
  Fe  Fe58  1  0.924280  0.890498  0.384631  1
  Fe  Fe59  1  0.925611  0.274500  0.413913  1
  Fe  Fe60  1  0.925423  0.499633  0.362333  1
  Fe  Fe61  1  0.573004  0.890498  0.384631  1
  Fe  Fe62  1  0.571673  0.274500  0.413913  1
  Fe  Fe63  1  0.571861  0.499633  0.362333  1
  Fe  Fe64  1  0.425930  0.973071  0.422665  1
  Fe  Fe65  1  0.425448  0.202746  0.373182  1
  Fe  Fe66  1  0.426120  0.594584  0.397328  1
  Fe  Fe67  1  0.926083  0.032265  0.374399  1
  Fe  Fe68  1  0.926126  0.410809  0.399058  1
  Fe  Fe69  1  0.926752  0.636545  0.346820  1
  Fe  Fe70  1  0.072915  0.115218  0.411709  1
  Fe  Fe71  1  0.072168  0.340555  0.358065  1
  Fe  Fe72  1  0.071270  0.731067  0.382113  1
  Fe  Fe73  1  0.248642  0.234919  0.441333  1
  Fe  Fe74  1  0.248642  0.624245  0.465639  1
  Fe  Fe75  1  0.248642  0.010202  0.490179  1
  Fe  Fe76  1  0.748642  0.233776  0.497596  1
  Fe  Fe77  1  0.748642  0.460424  0.446410  1
  Fe  Fe78  1  0.748642  0.848977  0.470545  1
  Fe  Fe79  1  0.248642  0.096581  0.453909  1
  Fe  Fe80  1  0.248642  0.482647  0.478452  1
  Fe  Fe81  1  0.248642  0.709755  0.426412  1
  Fe  Fe82  1  0.748642  0.933300  0.432956  1
  Fe  Fe83  1  0.748642  0.320460  0.459575  1
  Fe  Fe84  1  0.748642  0.708975  0.483186  1
  Fe  Fe85  1  0.426061  0.278997  0.487472  1
  Fe  Fe86  1  0.425447  0.505392  0.434335  1
  Fe  Fe87  1  0.425270  0.893084  0.460663  1
  Fe  Fe88  1  0.570395  0.190139  0.451465  1
  Fe  Fe89  1  0.571365  0.574944  0.475350  1
  Fe  Fe90  1  0.572651  0.803279  0.423183  1
  Fe  Fe91  1  0.072206  0.137595  0.500551  1
  Fe  Fe92  1  0.071416  0.368174  0.449636  1
  Fe  Fe93  1  0.071656  0.757075  0.473293  1
  Fe  Fe94  1  0.924567  0.052646  0.462260  1
  Fe  Fe95  1  0.925784  0.438010  0.490572  1
  Fe  Fe96  1  0.925948  0.664423  0.438018  1
  Fe  Fe97  1  0.572717  0.052646  0.462260  1
  Fe  Fe98  1  0.571500  0.438010  0.490572  1
  Fe  Fe99  1  0.571336  0.664423  0.438018  1
  Fe  Fe100  1  0.425078  0.137595  0.500551  1
  Fe  Fe101  1  0.425868  0.368174  0.449636  1
  Fe  Fe102  1  0.425628  0.757075  0.473293  1
  Fe  Fe103  1  0.926889  0.190139  0.451465  1
  Fe  Fe104  1  0.925919  0.574944  0.475350  1
  Fe  Fe105  1  0.924633  0.803279  0.423183  1
  Fe  Fe106  1  0.071223  0.278997  0.487472  1
  Fe  Fe107  1  0.071837  0.505392  0.434335  1
  Fe  Fe108  1  0.072014  0.893084  0.460663  1
  Fe  Fe109  1  0.248642  0.397738  0.518035  1
  Fe  Fe110  1  0.248642  0.786253  0.541646  1
  Fe  Fe111  1  0.248642  0.173413  0.568265  1
  Fe  Fe112  1  0.748642  0.396959  0.574809  1
  Fe  Fe113  1  0.748642  0.624066  0.522769  1
  Fe  Fe114  1  0.748642  0.010132  0.547312  1
  Fe  Fe115  1  0.248642  0.257736  0.530677  1
  Fe  Fe116  1  0.248642  0.646289  0.554811  1
  Fe  Fe117  1  0.248642  0.872938  0.503625  1
  Fe  Fe118  1  0.748642  0.096512  0.511042  1
  Fe  Fe119  1  0.748642  0.482468  0.535582  1
  Fe  Fe120  1  0.748642  0.871794  0.559888  1
  Fe  Fe121  1  0.425948  0.442291  0.563203  1
  Fe  Fe122  1  0.425784  0.668704  0.510649  1
  Fe  Fe123  1  0.424567  0.054068  0.538961  1
  Fe  Fe124  1  0.571656  0.349639  0.527928  1
  Fe  Fe125  1  0.571416  0.738539  0.551585  1
  Fe  Fe126  1  0.572206  0.969119  0.500670  1
  Fe  Fe127  1  0.072651  0.303434  0.578038  1
  Fe  Fe128  1  0.071365  0.531769  0.525871  1
  Fe  Fe129  1  0.070395  0.916574  0.549756  1
  Fe  Fe130  1  0.925270  0.213629  0.540558  1
  Fe  Fe131  1  0.925447  0.601322  0.566886  1
  Fe  Fe132  1  0.926061  0.827717  0.513749  1
  Fe  Fe133  1  0.572014  0.213629  0.540558  1
  Fe  Fe134  1  0.571837  0.601322  0.566886  1
  Fe  Fe135  1  0.571223  0.827717  0.513749  1
  Fe  Fe136  1  0.424633  0.303434  0.578038  1
  Fe  Fe137  1  0.425919  0.531769  0.525871  1
  Fe  Fe138  1  0.426889  0.916574  0.549756  1
  Fe  Fe139  1  0.925628  0.349639  0.527928  1
  Fe  Fe140  1  0.925868  0.738539  0.551585  1
  Fe  Fe141  1  0.925078  0.969119  0.500670  1
  Fe  Fe142  1  0.071336  0.442291  0.563203  1
  Fe  Fe143  1  0.071500  0.668704  0.510649  1
  Fe  Fe144  1  0.072717  0.054068  0.538961  1
  Fe  Fe145  1  0.248642  0.561942  0.594153  1
  Fe  Fe146  1  0.248642  0.948400  0.617533  1
  Fe  Fe147  1  0.248642  0.336170  0.646296  1
  Fe  Fe148  1  0.748642  0.561783  0.651448  1
  Fe  Fe149  1  0.748642  0.787760  0.599013  1
  Fe  Fe150  1  0.748642  0.171763  0.624904  1
  Fe  Fe151  1  0.248642  0.420055  0.607230  1
  Fe  Fe152  1  0.248642  0.811596  0.631350  1
  Fe  Fe153  1  0.248642  0.036040  0.581104  1
  Fe  Fe154  1  0.748642  0.260143  0.588474  1
  Fe  Fe155  1  0.748642  0.646411  0.611879  1
  Fe  Fe156  1  0.748642  0.034575  0.637190  1
  Fe  Fe157  1  0.425423  0.607080  0.638888  1
  Fe  Fe158  1  0.425611  0.832214  0.587308  1
  Fe  Fe159  1  0.424280  0.216216  0.616590  1
  Fe  Fe160  1  0.571164  0.512129  0.603894  1
  Fe  Fe161  1  0.571836  0.903968  0.628039  1
  Fe  Fe162  1  0.571354  0.133642  0.578557  1
  Fe  Fe163  1  0.070532  0.470168  0.654402  1
  Fe  Fe164  1  0.071158  0.695904  0.602163  1
  Fe  Fe165  1  0.071201  0.074448  0.626822  1
  Fe  Fe166  1  0.926014  0.375646  0.619108  1
  Fe  Fe167  1  0.925116  0.766158  0.643156  1
  Fe  Fe168  1  0.924369  0.991495  0.589512  1
  Fe  Fe169  1  0.571270  0.375646  0.619108  1
  Fe  Fe170  1  0.572168  0.766158  0.643156  1
  Fe  Fe171  1  0.572915  0.991495  0.589512  1
  Fe  Fe172  1  0.426752  0.470168  0.654402  1
  Fe  Fe173  1  0.426126  0.695904  0.602163  1
  Fe  Fe174  1  0.426083  0.074448  0.626822  1
  Fe  Fe175  1  0.926120  0.512129  0.603894  1
  Fe  Fe176  1  0.925448  0.903968  0.628039  1
  Fe  Fe177  1  0.925930  0.133642  0.578557  1
  Fe  Fe178  1  0.071861  0.607080  0.638888  1
  Fe  Fe179  1  0.071673  0.832214  0.587308  1
  Fe  Fe180  1  0.073004  0.216216  0.616590  1
  Fe  Fe181  1  0.248642  0.725948  0.670493  1
  Fe  Fe182  1  0.248642  0.111476  0.694157  1
  Fe  Fe183  1  0.248642  0.498724  0.722563  1
  Fe  Fe184  1  0.748642  0.725185  0.728289  1
  Fe  Fe185  1  0.748642  0.951044  0.676253  1
  Fe  Fe186  1  0.748642  0.334526  0.703400  1
  Fe  Fe187  1  0.248642  0.585291  0.683361  1
  Fe  Fe188  1  0.248642  0.976264  0.708319  1
  Fe  Fe189  1  0.248642  0.198817  0.658735  1
  Fe  Fe190  1  0.748642  0.420657  0.664267  1
  Fe  Fe191  1  0.748642  0.810372  0.688152  1
  Fe  Fe192  1  0.748642  0.195456  0.716682  1
  Fe  Fe193  1  0.426042  0.771699  0.714108  1
  Fe  Fe194  1  0.423838  0.995540  0.665396  1
  Fe  Fe195  1  0.426411  0.381296  0.691251  1
  Fe  Fe196  1  0.570056  0.675672  0.680066  1
  Fe  Fe197  1  0.569312  0.073096  0.704140  1
  Fe  Fe198  1  0.572342  0.289337  0.656755  1
  Fe  Fe199  1  0.067887  0.632345  0.730055  1
  Fe  Fe200  1  0.070615  0.859590  0.678059  1
  Fe  Fe201  1  0.075062  0.233847  0.704566  1
  Fe  Fe202  1  0.927842  0.538791  0.697012  1
  Fe  Fe203  1  0.928624  0.928159  0.719184  1
  Fe  Fe204  1  0.923499  0.154819  0.666498  1
  Fe  Fe205  1  0.569442  0.538791  0.697012  1
  Fe  Fe206  1  0.568660  0.928159  0.719184  1
  Fe  Fe207  1  0.573785  0.154819  0.666498  1
  Fe  Fe208  1  0.429397  0.632345  0.730055  1
  Fe  Fe209  1  0.426669  0.859590  0.678059  1
  Fe  Fe210  1  0.422222  0.233847  0.704566  1
  Fe  Fe211  1  0.927228  0.675672  0.680066  1
  Fe  Fe212  1  0.927972  0.073096  0.704140  1
  Fe  Fe213  1  0.924942  0.289337  0.656755  1
  Fe  Fe214  1  0.071242  0.771699  0.714108  1
  Fe  Fe215  1  0.073446  0.995540  0.665396  1
  Fe  Fe216  1  0.070873  0.381296  0.691251  1
  C  C217  1  0.248642  0.657875  0.300564  1
  C  C218  1  0.248642  0.041449  0.327861  1
  C  C219  1  0.248642  0.267531  0.276728  1
  C  C220  1  0.748642  0.815427  0.320346  1
  C  C221  1  0.748642  0.035462  0.271913  1
  C  C222  1  0.748642  0.427445  0.296403  1
  C  C223  1  0.248642  0.866551  0.319142  1
  C  C224  1  0.248642  0.248117  0.347160  1
  C  C225  1  0.248642  0.474323  0.294970  1
  C  C226  1  0.748642  0.022352  0.343534  1
  C  C227  1  0.748642  0.244957  0.291845  1
  C  C228  1  0.748642  0.635681  0.315108  1
  C  C229  1  0.248642  0.820485  0.376189  1
  C  C230  1  0.248642  0.204714  0.405106  1
  C  C231  1  0.248642  0.430773  0.353060  1
  C  C232  1  0.748642  0.977486  0.398305  1
  C  C233  1  0.748642  0.200370  0.348763  1
  C  C234  1  0.748642  0.592032  0.372843  1
  C  C235  1  0.248642  0.027161  0.398578  1
  C  C236  1  0.248642  0.413110  0.423583  1
  C  C237  1  0.248642  0.638965  0.371210  1
  C  C238  1  0.748642  0.185179  0.420177  1
  C  C239  1  0.748642  0.409396  0.367089  1
  C  C240  1  0.748642  0.800913  0.391139  1
  C  C241  1  0.248642  0.982091  0.453785  1
  C  C242  1  0.248642  0.368508  0.481724  1
  C  C243  1  0.248642  0.595482  0.429293  1
  C  C244  1  0.748642  0.139555  0.476240  1
  C  C245  1  0.748642  0.366098  0.425114  1
  C  C246  1  0.748642  0.755540  0.448845  1
  C  C247  1  0.248642  0.189492  0.475833  1
  C  C248  1  0.248642  0.576761  0.499838  1
  C  C249  1  0.248642  0.804250  0.447647  1
  C  C250  1  0.748642  0.348238  0.496000  1
  C  C251  1  0.748642  0.574625  0.443319  1
  C  C252  1  0.748642  0.963453  0.469183  1
  C  C253  1  0.248642  0.143260  0.532038  1
  C  C254  1  0.248642  0.532088  0.557902  1
  C  C255  1  0.248642  0.758475  0.505222  1
  C  C256  1  0.748642  0.302463  0.553574  1
  C  C257  1  0.748642  0.529952  0.501383  1
  C  C258  1  0.748642  0.917221  0.525388  1
  C  C259  1  0.248642  0.351173  0.552376  1
  C  C260  1  0.248642  0.740615  0.576107  1
  C  C261  1  0.248642  0.967159  0.524981  1
  C  C262  1  0.748642  0.511231  0.571928  1
  C  C263  1  0.748642  0.738206  0.519497  1
  C  C264  1  0.748642  0.124623  0.547436  1
  C  C265  1  0.248642  0.305800  0.610083  1
  C  C266  1  0.248642  0.697317  0.634132  1
  C  C267  1  0.248642  0.921534  0.581044  1
  C  C268  1  0.748642  0.467748  0.630011  1
  C  C269  1  0.748642  0.693603  0.577638  1
  C  C270  1  0.748642  0.079552  0.602643  1
  C  C271  1  0.248642  0.514681  0.628378  1
  C  C272  1  0.248642  0.906344  0.652458  1
  C  C273  1  0.248642  0.129227  0.602916  1
  C  C274  1  0.748642  0.675940  0.648161  1
  C  C275  1  0.748642  0.901999  0.596115  1
  C  C276  1  0.748642  0.286228  0.625032  1
  C  C277  1  0.248642  0.471032  0.686114  1
  C  C278  1  0.248642  0.861756  0.709376  1
  C  C279  1  0.248642  0.084362  0.657687  1
  C  C280  1  0.748642  0.632390  0.706251  1
  C  C281  1  0.748642  0.858596  0.654061  1
  C  C282  1  0.748642  0.240163  0.682079  1
  C  C283  1  0.248642  0.679268  0.704818  1
  C  C284  1  0.248642  0.071251  0.729308  1
  C  C285  1  0.248642  0.291287  0.680875  1
  C  C286  1  0.748642  0.839182  0.724493  1
  C  C287  1  0.748642  0.065264  0.673360  1
  C  C288  1  0.748642  0.448838  0.700657  1
