# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77009430
_cell_length_b   14.46676888
_cell_length_c   48.75681983
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.50435856
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe180 C60'
_cell_volume   5281.22361596
_cell_formula_units_Z   60
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  0.491133  0.002812  0.297353  1
  Fe  Fe2  1  0.652939  0.326888  0.311717  1
  Fe  Fe3  1  0.324803  0.675665  0.282620  1
  Fe  Fe4  1  0.910288  0.834604  0.300871  1
  Fe  Fe5  1  0.067943  0.157016  0.316691  1
  Fe  Fe6  1  0.747463  0.510644  0.286224  1
  Fe  Fe7  1  0.244437  0.832248  0.304247  1
  Fe  Fe8  1  0.920946  0.186505  0.274317  1
  Fe  Fe9  1  0.078177  0.515664  0.289339  1
  Fe  Fe10  1  0.833395  0.007107  0.295815  1
  Fe  Fe11  1  0.997223  0.329029  0.310093  1
  Fe  Fe12  1  0.663714  0.684876  0.281965  1
  Fe  Fe13  1  0.150024  0.999388  0.295359  1
  Fe  Fe14  1  0.310558  0.324720  0.309900  1
  Fe  Fe15  1  0.986976  0.671498  0.280867  1
  Fe  Fe16  1  0.563632  0.827735  0.303322  1
  Fe  Fe17  1  0.240214  0.175044  0.273892  1
  Fe  Fe18  1  0.401406  0.503867  0.288543  1
  Fe  Fe19  1  0.975867  0.974114  0.342399  1
  Fe  Fe20  1  0.140073  0.300336  0.358028  1
  Fe  Fe21  1  0.813523  0.650115  0.327691  1
  Fe  Fe22  1  0.392626  0.806611  0.346644  1
  Fe  Fe23  1  0.555399  0.130943  0.361953  1
  Fe  Fe24  1  0.229367  0.481284  0.331805  1
  Fe  Fe25  1  0.734393  0.806040  0.349572  1
  Fe  Fe26  1  0.408317  0.155735  0.319234  1
  Fe  Fe27  1  0.573551  0.479613  0.334402  1
  Fe  Fe28  1  0.321347  0.976467  0.339960  1
  Fe  Fe29  1  0.482957  0.300506  0.354943  1
  Fe  Fe30  1  0.157169  0.653952  0.326353  1
  Fe  Fe31  1  0.636136  0.977026  0.339883  1
  Fe  Fe32  1  0.796935  0.302663  0.355040  1
  Fe  Fe33  1  0.469758  0.649770  0.325768  1
  Fe  Fe34  1  0.048371  0.805609  0.349657  1
  Fe  Fe35  1  0.724935  0.155850  0.319292  1
  Fe  Fe36  1  0.887001  0.479897  0.334244  1
  Fe  Fe37  1  0.464340  0.949656  0.388278  1
  Fe  Fe38  1  0.626339  0.273832  0.403517  1
  Fe  Fe39  1  0.301843  0.625141  0.372998  1
  Fe  Fe40  1  0.880210  0.781009  0.392386  1
  Fe  Fe41  1  0.042084  0.105235  0.407298  1
  Fe  Fe42  1  0.716027  0.455348  0.377185  1
  Fe  Fe43  1  0.221347  0.779513  0.395013  1
  Fe  Fe44  1  0.896431  0.130127  0.364578  1
  Fe  Fe45  1  0.060775  0.452628  0.380056  1
  Fe  Fe46  1  0.808373  0.950286  0.385339  1
  Fe  Fe47  1  0.970259  0.275505  0.400762  1
  Fe  Fe48  1  0.645203  0.626506  0.370564  1
  Fe  Fe49  1  0.122233  0.950922  0.385675  1
  Fe  Fe50  1  0.284867  0.275826  0.400726  1
  Fe  Fe51  1  0.959094  0.626135  0.370600  1
  Fe  Fe52  1  0.535882  0.779554  0.395191  1
  Fe  Fe53  1  0.211064  0.129869  0.364731  1
  Fe  Fe54  1  0.375151  0.453213  0.379573  1
  Fe  Fe55  1  0.951572  0.924033  0.433800  1
  Fe  Fe56  1  0.113452  0.248251  0.448803  1
  Fe  Fe57  1  0.788745  0.598851  0.418488  1
  Fe  Fe58  1  0.366978  0.754761  0.437810  1
  Fe  Fe59  1  0.529265  0.079695  0.452822  1
  Fe  Fe60  1  0.204051  0.429861  0.422580  1
  Fe  Fe61  1  0.708681  0.753467  0.440421  1
  Fe  Fe62  1  0.384516  0.103673  0.410029  1
  Fe  Fe63  1  0.546415  0.428415  0.425267  1
  Fe  Fe64  1  0.295118  0.925114  0.431065  1
  Fe  Fe65  1  0.457527  0.249715  0.446175  1
  Fe  Fe66  1  0.132761  0.600568  0.416093  1
  Fe  Fe67  1  0.609182  0.925727  0.431103  1
  Fe  Fe68  1  0.771850  0.249790  0.446261  1
  Fe  Fe69  1  0.446295  0.600547  0.415996  1
  Fe  Fe70  1  0.023368  0.753292  0.440449  1
  Fe  Fe71  1  0.699377  0.103195  0.409897  1
  Fe  Fe72  1  0.861167  0.428196  0.425136  1
  Fe  Fe73  1  0.438475  0.898059  0.479161  1
  Fe  Fe74  1  0.600611  0.222584  0.494307  1
  Fe  Fe75  1  0.275936  0.573010  0.463943  1
  Fe  Fe76  1  0.854058  0.728942  0.483223  1
  Fe  Fe77  1  0.016306  0.053849  0.498426  1
  Fe  Fe78  1  0.691236  0.404004  0.468002  1
  Fe  Fe79  1  0.195969  0.727361  0.485872  1
  Fe  Fe80  1  0.871694  0.078038  0.455649  1
  Fe  Fe81  1  0.033903  0.402494  0.470794  1
  Fe  Fe82  1  0.782259  0.899544  0.476582  1
  Fe  Fe83  1  0.944743  0.223940  0.491644  1
  Fe  Fe84  1  0.619873  0.574324  0.461385  1
  Fe  Fe85  1  0.096542  0.899650  0.476598  1
  Fe  Fe86  1  0.258860  0.224272  0.491741  1
  Fe  Fe87  1  0.933634  0.574615  0.461415  1
  Fe  Fe88  1  0.510469  0.727334  0.485896  1
  Fe  Fe89  1  0.185674  0.077762  0.455572  1
  Fe  Fe90  1  0.348117  0.402302  0.470686  1
  Fe  Fe91  1  0.925517  0.872116  0.524615  1
  Fe  Fe92  1  0.087739  0.196895  0.539891  1
  Fe  Fe93  1  0.763076  0.547149  0.509425  1
  Fe  Fe94  1  0.341068  0.702969  0.528671  1
  Fe  Fe95  1  0.503432  0.028156  0.543893  1
  Fe  Fe96  1  0.178509  0.378319  0.513524  1
  Fe  Fe97  1  0.682754  0.701355  0.531262  1
  Fe  Fe98  1  0.358461  0.052340  0.501090  1
  Fe  Fe99  1  0.520746  0.376747  0.516241  1
  Fe  Fe100  1  0.269454  0.873510  0.521982  1
  Fe  Fe101  1  0.432399  0.198386  0.537113  1
  Fe  Fe102  1  0.106812  0.548490  0.506840  1
  Fe  Fe103  1  0.583347  0.873680  0.522008  1
  Fe  Fe104  1  0.746056  0.198727  0.537257  1
  Fe  Fe105  1  0.420630  0.548630  0.506845  1
  Fe  Fe106  1  0.997288  0.701280  0.531335  1
  Fe  Fe107  1  0.673094  0.052335  0.501036  1
  Fe  Fe108  1  0.835299  0.376552  0.516177  1
  Fe  Fe109  1  0.412449  0.846376  0.569971  1
  Fe  Fe110  1  0.574900  0.171173  0.585306  1
  Fe  Fe111  1  0.250136  0.521269  0.554965  1
  Fe  Fe112  1  0.828095  0.676884  0.574028  1
  Fe  Fe113  1  0.990566  0.002304  0.589224  1
  Fe  Fe114  1  0.665739  0.352492  0.558967  1
  Fe  Fe115  1  0.170128  0.675687  0.576765  1
  Fe  Fe116  1  0.845728  0.026543  0.546551  1
  Fe  Fe117  1  0.008082  0.351158  0.561767  1
  Fe  Fe118  1  0.756272  0.847632  0.567441  1
  Fe  Fe119  1  0.919604  0.172757  0.582736  1
  Fe  Fe120  1  0.594161  0.522700  0.552315  1
  Fe  Fe121  1  0.070824  0.847807  0.567535  1
  Fe  Fe122  1  0.234489  0.173282  0.582948  1
  Fe  Fe123  1  0.908248  0.523135  0.552374  1
  Fe  Fe124  1  0.483863  0.675275  0.576765  1
  Fe  Fe125  1  0.160162  0.026481  0.546499  1
  Fe  Fe126  1  0.322556  0.350900  0.561676  1
  Fe  Fe127  1  0.899309  0.820265  0.615346  1
  Fe  Fe128  1  0.062349  0.145947  0.630590  1
  Fe  Fe129  1  0.737486  0.495552  0.600451  1
  Fe  Fe130  1  0.315162  0.651584  0.619686  1
  Fe  Fe131  1  0.477497  0.976317  0.634734  1
  Fe  Fe132  1  0.153161  0.327076  0.604388  1
  Fe  Fe133  1  0.657108  0.649861  0.622244  1
  Fe  Fe134  1  0.332452  1.000409  0.591841  1
  Fe  Fe135  1  0.496461  0.326165  0.607474  1
  Fe  Fe136  1  0.243516  0.821863  0.612724  1
  Fe  Fe137  1  0.407613  0.147483  0.627961  1
  Fe  Fe138  1  0.080662  0.496599  0.597838  1
  Fe  Fe139  1  0.556637  0.821451  0.612703  1
  Fe  Fe140  1  0.719967  0.146793  0.628117  1
  Fe  Fe141  1  0.395089  0.497106  0.597804  1
  Fe  Fe142  1  0.970867  0.649399  0.622352  1
  Fe  Fe143  1  0.647527  1.000843  0.591859  1
  Fe  Fe144  1  0.809630  0.325046  0.607235  1
  Fe  Fe145  1  0.385604  0.795282  0.660923  1
  Fe  Fe146  1  0.548588  0.119142  0.675846  1
  Fe  Fe147  1  0.224373  0.469997  0.646002  1
  Fe  Fe148  1  0.801188  0.626035  0.665369  1
  Fe  Fe149  1  0.963680  0.949528  0.680662  1
  Fe  Fe150  1  0.640729  0.301259  0.650441  1
  Fe  Fe151  1  0.139662  0.621331  0.666681  1
  Fe  Fe152  1  0.819532  0.974876  0.637509  1
  Fe  Fe153  1  0.982796  0.299893  0.652961  1
  Fe  Fe154  1  0.731483  0.796148  0.658137  1
  Fe  Fe155  1  0.892709  0.119927  0.673714  1
  Fe  Fe156  1  0.566540  0.470413  0.643253  1
  Fe  Fe157  1  0.043944  0.796051  0.658512  1
  Fe  Fe158  1  0.205450  0.120239  0.673617  1
  Fe  Fe159  1  0.881238  0.470911  0.643228  1
  Fe  Fe160  1  0.456267  0.623894  0.667696  1
  Fe  Fe161  1  0.132245  0.973547  0.637595  1
  Fe  Fe162  1  0.298391  0.299991  0.652887  1
  Fe  Fe163  1  0.873266  0.765920  0.706476  1
  Fe  Fe164  1  0.033830  0.094329  0.721393  1
  Fe  Fe165  1  0.709588  0.444240  0.692552  1
  Fe  Fe166  1  0.286178  0.602135  0.710514  1
  Fe  Fe167  1  0.449673  0.924564  0.725204  1
  Fe  Fe168  1  0.126614  0.274229  0.695874  1
  Fe  Fe169  1  0.626576  0.595977  0.712161  1
  Fe  Fe170  1  0.302896  0.946249  0.681689  1
  Fe  Fe171  1  0.470268  0.270993  0.697530  1
  Fe  Fe172  1  0.207315  0.764253  0.703751  1
  Fe  Fe173  1  0.361756  0.084824  0.718486  1
  Fe  Fe174  1  0.053055  0.444813  0.688641  1
  Fe  Fe175  1  0.539397  0.775330  0.704300  1
  Fe  Fe176  1  0.696688  0.097371  0.719019  1
  Fe  Fe177  1  0.370195  0.446863  0.688882  1
  Fe  Fe178  1  0.957218  0.607225  0.711612  1
  Fe  Fe179  1  0.619712  0.950531  0.682235  1
  Fe  Fe180  1  0.788183  0.275643  0.697717  1
  C  C181  1  0.291940  0.929531  0.276333  1
  C  C182  1  0.451074  0.253024  0.291340  1
  C  C183  1  0.610693  0.578664  0.307080  1
  C  C184  1  0.701054  0.094704  0.283996  1
  C  C185  1  0.865926  0.418057  0.299060  1
  C  C186  1  0.024905  0.741823  0.314756  1
  C  C187  1  0.773568  0.903010  0.321614  1
  C  C188  1  0.937628  0.229353  0.337265  1
  C  C189  1  0.098339  0.552021  0.352837  1
  C  C190  1  0.188519  0.065813  0.329880  1
  C  C191  1  0.351861  0.390322  0.344533  1
  C  C192  1  0.514234  0.716427  0.360204  1
  C  C193  1  0.262342  0.878131  0.367520  1
  C  C194  1  0.424597  0.202648  0.382648  1
  C  C195  1  0.585900  0.527374  0.397889  1
  C  C196  1  0.676500  0.039747  0.374943  1
  C  C197  1  0.837829  0.364529  0.390214  1
  C  C198  1  0.000918  0.689824  0.405505  1
  C  C199  1  0.749255  0.852610  0.413087  1
  C  C200  1  0.911195  0.176523  0.428131  1
  C  C201  1  0.073193  0.501283  0.443369  1
  C  C202  1  0.163514  0.014604  0.420584  1
  C  C203  1  0.325520  0.339032  0.435710  1
  C  C204  1  0.488252  0.663858  0.450955  1
  C  C205  1  0.236068  0.826389  0.458510  1
  C  C206  1  0.398273  0.151013  0.473624  1
  C  C207  1  0.560537  0.475493  0.488797  1
  C  C208  1  0.650475  0.988928  0.466082  1
  C  C209  1  0.812738  0.313283  0.481201  1
  C  C210  1  0.975196  0.637980  0.496368  1
  C  C211  1  0.723150  0.800525  0.503941  1
  C  C212  1  0.885523  0.125460  0.519158  1
  C  C213  1  0.047655  0.449795  0.534293  1
  C  C214  1  0.137631  0.962961  0.511563  1
  C  C215  1  0.299789  0.287494  0.526720  1
  C  C216  1  0.462117  0.611952  0.541805  1
  C  C217  1  0.209998  0.774552  0.549355  1
  C  C218  1  0.372542  0.099806  0.564590  1
  C  C219  1  0.535121  0.424003  0.579768  1
  C  C220  1  0.624748  0.937147  0.556947  1
  C  C221  1  0.787183  0.261860  0.572247  1
  C  C222  1  0.949559  0.586323  0.587355  1
  C  C223  1  0.696940  0.748373  0.594729  1
  C  C224  1  0.859866  0.073657  0.610068  1
  C  C225  1  0.022256  0.398036  0.625337  1
  C  C226  1  0.111550  0.911410  0.602462  1
  C  C227  1  0.275199  0.236991  0.617863  1
  C  C228  1  0.436323  0.560519  0.632752  1
  C  C229  1  0.183650  0.723343  0.640215  1
  C  C230  1  0.345607  0.048101  0.655177  1
  C  C231  1  0.510298  0.373160  0.671139  1
  C  C232  1  0.598510  0.884952  0.647631  1
  C  C233  1  0.762091  0.209757  0.663121  1
  C  C234  1  0.919753  0.533632  0.678291  1
  C  C235  1  0.668617  0.697855  0.685659  1
  C  C236  1  0.831187  0.021040  0.701093  1
  C  C237  1  0.998737  0.347584  0.716550  1
  C  C238  1  0.084399  0.858149  0.693660  1
  C  C239  1  0.249074  0.183262  0.708606  1
  C  C240  1  0.404728  0.510257  0.723869  1
