# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.70863675
_cell_length_b   8.53175509
_cell_length_c   51.33937751
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.37691179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe216 C72'
_cell_volume   6292.8691723
_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  0.966780  0.579956  0.304223  1
  Fe  Fe2  1  0.661725  0.463734  0.329303  1
  Fe  Fe3  1  0.271989  0.682625  0.277952  1
  Fe  Fe4  1  0.716628  0.080087  0.337814  1
  Fe  Fe5  1  0.328611  0.305507  0.285992  1
  Fe  Fe6  1  0.023565  0.193643  0.311664  1
  Fe  Fe7  1  0.766831  0.123215  0.291999  1
  Fe  Fe8  1  0.459750  0.015155  0.318420  1
  Fe  Fe9  1  0.153441  0.897960  0.342738  1
  Fe  Fe10  1  0.932505  0.016722  0.274730  1
  Fe  Fe11  1  0.626960  0.924925  0.297990  1
  Fe  Fe12  1  0.319426  0.812169  0.323261  1
  Fe  Fe13  1  0.680403  0.634860  0.287444  1
  Fe  Fe14  1  0.381408  0.533180  0.312621  1
  Fe  Fe15  1  0.075311  0.420534  0.338187  1
  Fe  Fe16  1  0.923087  0.331837  0.281542  1
  Fe  Fe17  1  0.616073  0.222160  0.306671  1
  Fe  Fe18  1  0.309829  0.108756  0.332576  1
  Fe  Fe19  1  0.715455  0.783307  0.332690  1
  Fe  Fe20  1  0.325195  0.998157  0.284085  1
  Fe  Fe21  1  0.021369  0.889729  0.308770  1
  Fe  Fe22  1  0.872467  0.970234  0.327573  1
  Fe  Fe23  1  0.484240  0.198698  0.276291  1
  Fe  Fe24  1  0.178034  0.085335  0.301891  1
  Fe  Fe25  1  0.844253  0.559768  0.341644  1
  Fe  Fe26  1  0.454230  0.789309  0.290276  1
  Fe  Fe27  1  0.150373  0.672914  0.315837  1
  Fe  Fe28  1  0.882058  0.274201  0.331650  1
  Fe  Fe29  1  0.504559  0.493934  0.281640  1
  Fe  Fe30  1  0.190616  0.386169  0.305670  1
  Fe  Fe31  1  0.859004  0.760354  0.295705  1
  Fe  Fe32  1  0.555540  0.652697  0.322388  1
  Fe  Fe33  1  0.164319  0.874831  0.270269  1
  Fe  Fe34  1  0.789725  0.428969  0.299643  1
  Fe  Fe35  1  0.485752  0.323380  0.323875  1
  Fe  Fe36  1  0.093970  0.537592  0.275007  1
  Fe  Fe37  1  0.051530  0.239109  0.381027  1
  Fe  Fe38  1  0.745507  0.124944  0.406610  1
  Fe  Fe39  1  0.357791  0.352654  0.355331  1
  Fe  Fe40  1  0.798271  0.738906  0.414609  1
  Fe  Fe41  1  0.409361  0.964635  0.363440  1
  Fe  Fe42  1  0.103833  0.851760  0.389019  1
  Fe  Fe43  1  0.847721  0.784160  0.368467  1
  Fe  Fe44  1  0.541874  0.672168  0.394442  1
  Fe  Fe45  1  0.235681  0.558300  0.420030  1
  Fe  Fe46  1  0.013819  0.698640  0.348809  1
  Fe  Fe47  1  0.707070  0.585715  0.374384  1
  Fe  Fe48  1  0.400718  0.471828  0.400083  1
  Fe  Fe49  1  0.768737  0.306487  0.364038  1
  Fe  Fe50  1  0.462574  0.193100  0.389784  1
  Fe  Fe51  1  0.156341  0.079114  0.415474  1
  Fe  Fe52  1  0.003774  0.996191  0.358208  1
  Fe  Fe53  1  0.697701  0.882374  0.383798  1
  Fe  Fe54  1  0.391539  0.769033  0.409528  1
  Fe  Fe55  1  0.797171  0.441835  0.410048  1
  Fe  Fe56  1  0.409466  0.669286  0.358879  1
  Fe  Fe57  1  0.103433  0.555282  0.384473  1
  Fe  Fe58  1  0.953439  0.635766  0.404376  1
  Fe  Fe59  1  0.565706  0.862807  0.353163  1
  Fe  Fe60  1  0.259709  0.748860  0.378861  1
  Fe  Fe61  1  0.925571  0.218366  0.419227  1
  Fe  Fe62  1  0.537921  0.445466  0.367877  1
  Fe  Fe63  1  0.231585  0.331772  0.393466  1
  Fe  Fe64  1  0.962728  0.934312  0.408383  1
  Fe  Fe65  1  0.574725  0.162112  0.357260  1
  Fe  Fe66  1  0.268498  0.048215  0.382784  1
  Fe  Fe67  1  0.945366  0.424644  0.374352  1
  Fe  Fe68  1  0.639121  0.311314  0.399681  1
  Fe  Fe69  1  0.251905  0.538378  0.348848  1
  Fe  Fe70  1  0.873937  0.096023  0.375122  1
  Fe  Fe71  1  0.568790  0.983899  0.400743  1
  Fe  Fe72  1  0.181354  0.211344  0.349223  1
  Fe  Fe73  1  0.133703  0.898952  0.457987  1
  Fe  Fe74  1  0.827601  0.785302  0.483596  1
  Fe  Fe75  1  0.439846  0.012668  0.432345  1
  Fe  Fe76  1  0.880059  0.398747  0.491632  1
  Fe  Fe77  1  0.492022  0.625324  0.440283  1
  Fe  Fe78  1  0.186039  0.512046  0.465977  1
  Fe  Fe79  1  0.929734  0.445031  0.445708  1
  Fe  Fe80  1  0.623738  0.331878  0.471391  1
  Fe  Fe81  1  0.317625  0.218320  0.497057  1
  Fe  Fe82  1  0.094602  0.358152  0.425749  1
  Fe  Fe83  1  0.788751  0.244767  0.451440  1
  Fe  Fe84  1  0.482674  0.131508  0.477071  1
  Fe  Fe85  1  0.850278  0.965396  0.441092  1
  Fe  Fe86  1  0.544262  0.852219  0.466756  1
  Fe  Fe87  1  0.238145  0.738846  0.492400  1
  Fe  Fe88  1  0.085334  0.655542  0.435184  1
  Fe  Fe89  1  0.779423  0.542044  0.460792  1
  Fe  Fe90  1  0.473363  0.428759  0.486457  1
  Fe  Fe91  1  0.879359  0.101959  0.486997  1
  Fe  Fe92  1  0.491199  0.328786  0.435712  1
  Fe  Fe93  1  0.185315  0.215370  0.461355  1
  Fe  Fe94  1  0.035448  0.295337  0.481425  1
  Fe  Fe95  1  0.647532  0.522361  0.430082  1
  Fe  Fe96  1  0.341479  0.408868  0.455770  1
  Fe  Fe97  1  0.007453  0.878306  0.496252  1
  Fe  Fe98  1  0.619646  0.105088  0.444901  1
  Fe  Fe99  1  0.313533  0.991553  0.470593  1
  Fe  Fe100  1  0.044527  0.594308  0.485424  1
  Fe  Fe101  1  0.656637  0.821101  0.434102  1
  Fe  Fe102  1  0.350556  0.707796  0.459759  1
  Fe  Fe103  1  0.027427  0.084405  0.451216  1
  Fe  Fe104  1  0.721382  0.971114  0.476865  1
  Fe  Fe105  1  0.333396  0.197856  0.425521  1
  Fe  Fe106  1  0.956146  0.756150  0.452076  1
  Fe  Fe107  1  0.650263  0.643052  0.477714  1
  Fe  Fe108  1  0.262402  0.869910  0.426417  1
  Fe  Fe109  1  0.215623  0.558659  0.534984  1
  Fe  Fe110  1  0.909491  0.445379  0.560588  1
  Fe  Fe111  1  0.521578  0.672096  0.509270  1
  Fe  Fe112  1  0.961884  0.058840  0.568621  1
  Fe  Fe113  1  0.573984  0.285326  0.517274  1
  Fe  Fe114  1  0.267944  0.172096  0.542925  1
  Fe  Fe115  1  0.011583  0.104900  0.522701  1
  Fe  Fe116  1  0.705574  0.991616  0.548354  1
  Fe  Fe117  1  0.399474  0.878204  0.573969  1
  Fe  Fe118  1  0.176423  0.018142  0.502745  1
  Fe  Fe119  1  0.870456  0.904759  0.528380  1
  Fe  Fe120  1  0.564643  0.791257  0.554030  1
  Fe  Fe121  1  0.932127  0.625448  0.518099  1
  Fe  Fe122  1  0.626103  0.512068  0.543718  1
  Fe  Fe123  1  0.320051  0.398728  0.569357  1
  Fe  Fe124  1  0.167304  0.315449  0.512148  1
  Fe  Fe125  1  0.861222  0.202132  0.537793  1
  Fe  Fe126  1  0.555140  0.088407  0.563450  1
  Fe  Fe127  1  0.961129  0.761902  0.563983  1
  Fe  Fe128  1  0.573246  0.988579  0.512656  1
  Fe  Fe129  1  0.267225  0.875296  0.538296  1
  Fe  Fe130  1  0.117158  0.955462  0.558436  1
  Fe  Fe131  1  0.729365  0.182087  0.507091  1
  Fe  Fe132  1  0.423288  0.068688  0.532730  1
  Fe  Fe133  1  0.089266  0.537931  0.573228  1
  Fe  Fe134  1  0.701451  0.764915  0.521897  1
  Fe  Fe135  1  0.395332  0.651304  0.547517  1
  Fe  Fe136  1  0.126219  0.254183  0.562428  1
  Fe  Fe137  1  0.738433  0.481002  0.511077  1
  Fe  Fe138  1  0.432378  0.367619  0.536724  1
  Fe  Fe139  1  0.109273  0.744447  0.528190  1
  Fe  Fe140  1  0.803252  0.631092  0.553820  1
  Fe  Fe141  1  0.415306  0.857698  0.502517  1
  Fe  Fe142  1  0.038098  0.416320  0.529050  1
  Fe  Fe143  1  0.732077  0.302830  0.554698  1
  Fe  Fe144  1  0.344244  0.529699  0.503364  1
  Fe  Fe145  1  0.297425  0.218740  0.611926  1
  Fe  Fe146  1  0.991498  0.104929  0.637783  1
  Fe  Fe147  1  0.603554  0.332057  0.586276  1
  Fe  Fe148  1  0.044125  0.719217  0.645729  1
  Fe  Fe149  1  0.655787  0.945306  0.594198  1
  Fe  Fe150  1  0.349711  0.831406  0.619965  1
  Fe  Fe151  1  0.093469  0.764974  0.599658  1
  Fe  Fe152  1  0.788114  0.652416  0.625174  1
  Fe  Fe153  1  0.481459  0.537689  0.650877  1
  Fe  Fe154  1  0.258747  0.677836  0.579659  1
  Fe  Fe155  1  0.952076  0.564907  0.605404  1
  Fe  Fe156  1  0.647727  0.450656  0.630894  1
  Fe  Fe157  1  0.013903  0.285460  0.595176  1
  Fe  Fe158  1  0.707976  0.171942  0.620674  1
  Fe  Fe159  1  0.401512  0.058589  0.646128  1
  Fe  Fe160  1  0.249052  0.975406  0.589093  1
  Fe  Fe161  1  0.943166  0.862906  0.614882  1
  Fe  Fe162  1  0.637320  0.751374  0.640575  1
  Fe  Fe163  1  0.043022  0.422008  0.640818  1
  Fe  Fe164  1  0.655204  0.648464  0.589648  1
  Fe  Fe165  1  0.349595  0.535681  0.615351  1
  Fe  Fe166  1  0.199872  0.614523  0.635204  1
  Fe  Fe167  1  0.811163  0.842015  0.584054  1
  Fe  Fe168  1  0.505008  0.728860  0.609804  1
  Fe  Fe169  1  0.170535  0.196918  0.650372  1
  Fe  Fe170  1  0.783361  0.425372  0.598896  1
  Fe  Fe171  1  0.477125  0.310965  0.624473  1
  Fe  Fe172  1  0.207676  0.914684  0.639138  1
  Fe  Fe173  1  0.820348  0.141080  0.588032  1
  Fe  Fe174  1  0.513991  0.027688  0.613594  1
  Fe  Fe175  1  0.190968  0.403637  0.605166  1
  Fe  Fe176  1  0.885063  0.290981  0.630807  1
  Fe  Fe177  1  0.497226  0.517543  0.579474  1
  Fe  Fe178  1  0.120089  0.076180  0.605968  1
  Fe  Fe179  1  0.814221  0.962877  0.631590  1
  Fe  Fe180  1  0.425957  0.189537  0.580370  1
  Fe  Fe181  1  0.381511  0.879372  0.689656  1
  Fe  Fe182  1  0.076113  0.763334  0.714884  1
  Fe  Fe183  1  0.686359  0.991568  0.663680  1
  Fe  Fe184  1  0.126072  0.383832  0.722492  1
  Fe  Fe185  1  0.737834  0.608652  0.671123  1
  Fe  Fe186  1  0.431718  0.496046  0.696280  1
  Fe  Fe187  1  0.174624  0.423492  0.676793  1
  Fe  Fe188  1  0.870934  0.315084  0.701550  1
  Fe  Fe189  1  0.571577  0.210146  0.725249  1
  Fe  Fe190  1  0.340477  0.337772  0.656649  1
  Fe  Fe191  1  0.032113  0.226134  0.682380  1
  Fe  Fe192  1  0.721243  0.116787  0.707183  1
  Fe  Fe193  1  0.094743  0.944816  0.671980  1
  Fe  Fe194  1  0.789669  0.833873  0.698861  1
  Fe  Fe195  1  0.483592  0.721278  0.724311  1
  Fe  Fe196  1  0.331828  0.636273  0.666436  1
  Fe  Fe197  1  0.023707  0.514557  0.690867  1
  Fe  Fe198  1  0.718003  0.409926  0.717096  1
  Fe  Fe199  1  0.130881  0.092903  0.715756  1
  Fe  Fe200  1  0.737449  0.308908  0.666500  1
  Fe  Fe201  1  0.434870  0.201669  0.691585  1
  Fe  Fe202  1  0.281735  0.276223  0.712570  1
  Fe  Fe203  1  0.893087  0.501771  0.660958  1
  Fe  Fe204  1  0.586664  0.390621  0.686545  1
  Fe  Fe205  1  0.258419  0.876721  0.727064  1
  Fe  Fe206  1  0.864187  0.084855  0.676096  1
  Fe  Fe207  1  0.556885  0.967390  0.701327  1
  Fe  Fe208  1  0.283297  0.582653  0.714417  1
  Fe  Fe209  1  0.901538  0.801546  0.665033  1
  Fe  Fe210  1  0.592999  0.693313  0.689259  1
  Fe  Fe211  1  0.274326  0.064936  0.682170  1
  Fe  Fe212  1  0.968948  0.953401  0.708161  1
  Fe  Fe213  1  0.580005  0.178288  0.656516  1
  Fe  Fe214  1  0.203032  0.736019  0.682625  1
  Fe  Fe215  1  0.897253  0.623222  0.708104  1
  Fe  Fe216  1  0.508729  0.850533  0.657152  1
  C  C217  1  0.764542  0.619348  0.315488  1
  C  C218  1  0.460443  0.508337  0.341443  1
  C  C219  1  0.070034  0.731800  0.289781  1
  C  C220  1  0.957572  0.483715  0.338209  1
  C  C221  1  0.567553  0.713867  0.286319  1
  C  C222  1  0.263818  0.596933  0.312683  1
  C  C223  1  0.894113  0.140271  0.302311  1
  C  C224  1  0.587945  0.031270  0.327621  1
  C  C225  1  0.199669  0.252307  0.276071  1
  C  C226  1  0.703232  0.280766  0.278615  1
  C  C227  1  0.396121  0.170890  0.304436  1
  C  C228  1  0.090570  0.058572  0.330193  1
  C  C229  1  0.848161  0.280549  0.392708  1
  C  C230  1  0.542525  0.167916  0.418368  1
  C  C231  1  0.154131  0.394191  0.366979  1
  C  C232  1  0.038860  0.143180  0.415051  1
  C  C233  1  0.651384  0.371003  0.363560  1
  C  C234  1  0.345007  0.256882  0.389367  1
  C  C235  1  0.975277  0.803410  0.378690  1
  C  C236  1  0.669558  0.690226  0.404438  1
  C  C237  1  0.280726  0.916480  0.353173  1
  C  C238  1  0.784294  0.943458  0.355699  1
  C  C239  1  0.478502  0.831209  0.381545  1
  C  C240  1  0.172212  0.717311  0.407170  1
  C  C241  1  0.930344  0.940625  0.469668  1
  C  C242  1  0.624324  0.827351  0.495328  1
  C  C243  1  0.236438  0.054179  0.444034  1
  C  C244  1  0.120743  0.803192  0.492023  1
  C  C245  1  0.732930  0.029916  0.440701  1
  C  C246  1  0.426873  0.916595  0.466358  1
  C  C247  1  0.057352  0.463205  0.455781  1
  C  C248  1  0.751367  0.349922  0.481441  1
  C  C249  1  0.363303  0.576665  0.430114  1
  C  C250  1  0.866177  0.603648  0.432744  1
  C  C251  1  0.560178  0.490494  0.458428  1
  C  C252  1  0.254107  0.377040  0.484112  1
  C  C253  1  0.012245  0.600687  0.546664  1
  C  C254  1  0.706214  0.487284  0.572282  1
  C  C255  1  0.318207  0.713952  0.520970  1
  C  C256  1  0.202603  0.462927  0.569024  1
  C  C257  1  0.814742  0.689835  0.517654  1
  C  C258  1  0.508706  0.576421  0.543313  1
  C  C259  1  0.139209  0.123246  0.532777  1
  C  C260  1  0.833216  0.009866  0.558407  1
  C  C261  1  0.445290  0.236551  0.507085  1
  C  C262  1  0.948071  0.263649  0.509765  1
  C  C263  1  0.641963  0.150249  0.535425  1
  C  C264  1  0.335912  0.036979  0.561070  1
  C  C265  1  0.094040  0.260001  0.623699  1
  C  C266  1  0.788045  0.146887  0.649232  1
  C  C267  1  0.400077  0.374019  0.597943  1
  C  C268  1  0.284145  0.123043  0.645967  1
  C  C269  1  0.896547  0.349951  0.594649  1
  C  C270  1  0.590538  0.236145  0.620303  1
  C  C271  1  0.221148  0.782865  0.609642  1
  C  C272  1  0.915502  0.670513  0.635470  1
  C  C273  1  0.527061  0.896050  0.584043  1
  C  C274  1  0.029752  0.923573  0.586769  1
  C  C275  1  0.723782  0.810438  0.612393  1
  C  C276  1  0.417947  0.697158  0.638223  1
  C  C277  1  0.176467  0.920043  0.700156  1
  C  C278  1  0.873017  0.806204  0.726475  1
  C  C279  1  0.481986  0.034606  0.674644  1
  C  C280  1  0.365211  0.782187  0.723574  1
  C  C281  1  0.977625  0.010171  0.671891  1
  C  C282  1  0.671897  0.896893  0.697800  1
  C  C283  1  0.302544  0.442389  0.686630  1
  C  C284  1  0.996786  0.328589  0.712966  1
  C  C285  1  0.609457  0.556916  0.660642  1
  C  C286  1  0.112454  0.583251  0.663529  1
  C  C287  1  0.805195  0.472183  0.689170  1
  C  C288  1  0.499794  0.363394  0.715002  1
