# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58967694
_cell_length_b   14.50857942
_cell_length_c   53.24663016
_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   'Fe120 C40'
_cell_volume   3545.67671947
_cell_formula_units_Z   40
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  0.936361  0.538067  0.351914  1
  Fe  Fe2  1  0.934286  0.099772  0.307339  1
  Fe  Fe3  1  0.095916  0.742279  0.327703  1
  Fe  Fe4  1  0.065551  0.315712  0.277511  1
  Fe  Fe5  1  0.383485  0.782216  0.362900  1
  Fe  Fe6  1  0.361321  0.343046  0.315384  1
  Fe  Fe7  1  0.945619  0.873364  0.359634  1
  Fe  Fe8  1  0.911871  0.430260  0.314963  1
  Fe  Fe9  1  0.136470  0.595739  0.302752  1
  Fe  Fe10  1  0.141832  0.045391  0.351183  1
  Fe  Fe11  1  0.858089  0.741911  0.287367  1
  Fe  Fe12  1  0.864932  0.256106  0.320063  1
  Fe  Fe13  1  0.085739  0.923883  0.313648  1
  Fe  Fe14  1  0.083046  0.362473  0.359075  1
  Fe  Fe15  1  0.551650  0.838076  0.315375  1
  Fe  Fe16  1  0.567159  0.279554  0.358458  1
  Fe  Fe17  1  0.437074  0.057830  0.284099  1
  Fe  Fe18  1  0.429697  0.494877  0.328709  1
  Fe  Fe19  1  0.591291  0.670624  0.325330  1
  Fe  Fe20  1  0.560819  0.227957  0.280616  1
  Fe  Fe21  1  0.639140  0.988523  0.331333  1
  Fe  Fe22  1  0.636373  0.552890  0.284896  1
  Fe  Fe23  1  0.370980  0.712089  0.278783  1
  Fe  Fe24  1  0.422458  0.163252  0.322277  1
  Fe  Fe25  1  0.935844  0.411634  0.443429  1
  Fe  Fe26  1  0.935095  0.975722  0.398392  1
  Fe  Fe27  1  0.069227  0.628025  0.414267  1
  Fe  Fe28  1  0.066093  0.192573  0.368609  1
  Fe  Fe29  1  0.365087  0.652478  0.452366  1
  Fe  Fe30  1  0.362743  0.217091  0.406861  1
  Fe  Fe31  1  0.922850  0.742433  0.450959  1
  Fe  Fe32  1  0.922162  0.306514  0.405423  1
  Fe  Fe33  1  0.140101  0.481635  0.396044  1
  Fe  Fe34  1  0.139868  0.918583  0.442455  1
  Fe  Fe35  1  0.853367  0.684192  0.366919  1
  Fe  Fe36  1  0.864753  0.129243  0.411652  1
  Fe  Fe37  1  0.081084  0.800996  0.404808  1
  Fe  Fe38  1  0.080381  0.236562  0.450463  1
  Fe  Fe39  1  0.560110  0.716495  0.404418  1
  Fe  Fe40  1  0.567717  0.153202  0.449972  1
  Fe  Fe41  1  0.438243  0.933952  0.375435  1
  Fe  Fe42  1  0.436338  0.370399  0.420296  1
  Fe  Fe43  1  0.587066  0.546513  0.412695  1
  Fe  Fe44  1  0.580511  0.108738  0.368241  1
  Fe  Fe45  1  0.639010  0.863313  0.422308  1
  Fe  Fe46  1  0.639855  0.427257  0.376358  1
  Fe  Fe47  1  0.402770  0.603994  0.365928  1
  Fe  Fe48  1  0.424572  0.039359  0.413204  1
  Fe  Fe49  1  0.935784  0.283644  0.534786  1
  Fe  Fe50  1  0.934733  0.846690  0.489364  1
  Fe  Fe51  1  0.066002  0.500948  0.505260  1
  Fe  Fe52  1  0.066356  0.064930  0.459764  1
  Fe  Fe53  1  0.363380  0.524504  0.543692  1
  Fe  Fe54  1  0.362851  0.088713  0.498024  1
  Fe  Fe55  1  0.921634  0.613625  0.542476  1
  Fe  Fe56  1  0.921602  0.178773  0.496724  1
  Fe  Fe57  1  0.138335  0.353808  0.487296  1
  Fe  Fe58  1  0.138700  0.788787  0.532976  1
  Fe  Fe59  1  0.863381  0.564410  0.457039  1
  Fe  Fe60  1  0.862851  0.000201  0.502707  1
  Fe  Fe61  1  0.079081  0.671733  0.495954  1
  Fe  Fe62  1  0.081803  0.107934  0.541316  1
  Fe  Fe63  1  0.566002  0.587966  0.495470  1
  Fe  Fe64  1  0.566356  0.023985  0.540966  1
  Fe  Fe65  1  0.435788  0.805270  0.465944  1
  Fe  Fe66  1  0.434733  0.242224  0.511367  1
  Fe  Fe67  1  0.579081  0.417182  0.504777  1
  Fe  Fe68  1  0.581803  0.980979  0.459415  1
  Fe  Fe69  1  0.638337  0.735106  0.513435  1
  Fe  Fe70  1  0.638698  0.300127  0.467755  1
  Fe  Fe71  1  0.421634  0.475289  0.458255  1
  Fe  Fe72  1  0.421601  0.910140  0.504006  1
  Fe  Fe73  1  0.938244  0.154962  0.625296  1
  Fe  Fe74  1  0.936338  0.718515  0.580435  1
  Fe  Fe75  1  0.060109  0.372419  0.596312  1
  Fe  Fe76  1  0.067717  0.935712  0.550759  1
  Fe  Fe77  1  0.353369  0.404722  0.633812  1
  Fe  Fe78  1  0.364752  0.959671  0.589079  1
  Fe  Fe79  1  0.902770  0.484920  0.634803  1
  Fe  Fe80  1  0.924573  0.049555  0.587527  1
  Fe  Fe81  1  0.139008  0.225601  0.578423  1
  Fe  Fe82  1  0.139856  0.661657  0.624373  1
  Fe  Fe83  1  0.865087  0.436436  0.548364  1
  Fe  Fe84  1  0.862742  0.871823  0.593870  1
  Fe  Fe85  1  0.087068  0.542401  0.588035  1
  Fe  Fe86  1  0.080511  0.980176  0.632490  1
  Fe  Fe87  1  0.569230  0.460889  0.586464  1
  Fe  Fe88  1  0.566093  0.896341  0.632122  1
  Fe  Fe89  1  0.435840  0.677279  0.557301  1
  Fe  Fe90  1  0.435095  0.113192  0.602338  1
  Fe  Fe91  1  0.581084  0.287918  0.595923  1
  Fe  Fe92  1  0.580382  0.852353  0.550268  1
  Fe  Fe93  1  0.640101  0.607279  0.604687  1
  Fe  Fe94  1  0.639870  0.170331  0.558276  1
  Fe  Fe95  1  0.422850  0.346482  0.549772  1
  Fe  Fe96  1  0.422161  0.782399  0.595308  1
  Fe  Fe97  1  0.937072  0.031084  0.716632  1
  Fe  Fe98  1  0.929697  0.594037  0.672021  1
  Fe  Fe99  1  0.051651  0.250838  0.685356  1
  Fe  Fe100  1  0.067159  0.809359  0.642273  1
  Fe  Fe101  1  0.358087  0.347003  0.713364  1
  Fe  Fe102  1  0.364932  0.832808  0.680667  1
  Fe  Fe103  1  0.870981  0.376825  0.721947  1
  Fe  Fe104  1  0.922458  0.925662  0.678454  1
  Fe  Fe105  1  0.139141  0.100391  0.669397  1
  Fe  Fe106  1  0.136373  0.536024  0.715835  1
  Fe  Fe107  1  0.883488  0.306697  0.637831  1
  Fe  Fe108  1  0.861320  0.745868  0.685346  1
  Fe  Fe109  1  0.091291  0.418289  0.675400  1
  Fe  Fe110  1  0.060820  0.860957  0.720114  1
  Fe  Fe111  1  0.595918  0.346635  0.673028  1
  Fe  Fe112  1  0.565551  0.773203  0.723219  1
  Fe  Fe113  1  0.436361  0.550847  0.648816  1
  Fe  Fe114  1  0.434286  0.989143  0.693392  1
  Fe  Fe115  1  0.585738  0.165033  0.687082  1
  Fe  Fe116  1  0.583046  0.726441  0.641656  1
  Fe  Fe117  1  0.636472  0.493175  0.697979  1
  Fe  Fe118  1  0.641817  0.043525  0.649547  1
  Fe  Fe119  1  0.445615  0.215551  0.641097  1
  Fe  Fe120  1  0.411871  0.658655  0.685768  1
  C  C121  1  0.287647  0.039102  0.317412  1
  C  C122  1  0.288236  0.477280  0.362320  1
  C  C123  1  0.783129  0.555548  0.318680  1
  C  C124  1  0.788455  0.119513  0.273943  1
  C  C125  1  0.733666  0.776514  0.343210  1
  C  C126  1  0.709547  0.339289  0.295378  1
  C  C127  1  0.196264  0.809942  0.297881  1
  C  C128  1  0.214125  0.258025  0.339960  1
  C  C129  1  0.287814  0.915266  0.408720  1
  C  C130  1  0.288534  0.350860  0.453627  1
  C  C131  1  0.789205  0.430959  0.410049  1
  C  C132  1  0.789814  0.994709  0.364954  1
  C  C133  1  0.714719  0.649513  0.432546  1
  C  C134  1  0.712842  0.213592  0.387113  1
  C  C135  1  0.207915  0.695997  0.385709  1
  C  C136  1  0.214541  0.132282  0.431450  1
  C  C137  1  0.288223  0.785782  0.499286  1
  C  C138  1  0.288588  0.222388  0.544739  1
  C  C139  1  0.788225  0.303132  0.501445  1
  C  C140  1  0.788587  0.866526  0.455992  1
  C  C141  1  0.713304  0.521149  0.523914  1
  C  C142  1  0.713576  0.085731  0.478354  1
  C  C143  1  0.213303  0.567765  0.476816  1
  C  C144  1  0.213575  0.003183  0.522377  1
  C  C145  1  0.289207  0.657955  0.590681  1
  C  C146  1  0.289823  0.094204  0.635777  1
  C  C147  1  0.787814  0.173648  0.592010  1
  C  C148  1  0.788534  0.738054  0.547103  1
  C  C149  1  0.707912  0.392918  0.615022  1
  C  C150  1  0.714540  0.956632  0.569281  1
  C  C151  1  0.214717  0.439402  0.568185  1
  C  C152  1  0.212844  0.875321  0.613618  1
  C  C153  1  0.283127  0.533366  0.682051  1
  C  C154  1  0.288457  0.969400  0.726787  1
  C  C155  1  0.787649  0.049811  0.683319  1
  C  C156  1  0.788236  0.611634  0.638411  1
  C  C157  1  0.696264  0.278971  0.702850  1
  C  C158  1  0.714124  0.830888  0.660770  1
  C  C159  1  0.233667  0.312399  0.657520  1
  C  C160  1  0.209546  0.749626  0.705352  1
