# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59477390
_cell_length_b   21.02045100
_cell_length_c   44.98632538
_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   'Fe144 C48'
_cell_volume   4344.96913423
_cell_formula_units_Z   48
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  0.927397  0.172443  0.321006  1
  Fe  Fe2  1  0.959478  0.808123  0.379863  1
  Fe  Fe3  1  0.959726  0.493958  0.347156  1
  Fe  Fe4  1  0.089732  0.246690  0.384050  1
  Fe  Fe5  1  0.053440  0.931417  0.340056  1
  Fe  Fe6  1  0.049472  0.620632  0.304717  1
  Fe  Fe7  1  0.348543  0.340799  0.316089  1
  Fe  Fe8  1  0.341613  0.974217  0.378986  1
  Fe  Fe9  1  0.343210  0.659432  0.345929  1
  Fe  Fe10  1  0.854721  0.399636  0.317822  1
  Fe  Fe11  1  0.872686  0.024136  0.382554  1
  Fe  Fe12  1  0.865352  0.713435  0.347446  1
  Fe  Fe13  1  0.156997  0.145979  0.368995  1
  Fe  Fe14  1  0.081647  0.829225  0.321362  1
  Fe  Fe15  1  0.094804  0.511499  0.290282  1
  Fe  Fe16  1  0.862936  0.279991  0.328665  1
  Fe  Fe17  1  0.903020  0.909323  0.391321  1
  Fe  Fe18  1  0.904041  0.597393  0.356697  1
  Fe  Fe19  1  0.139849  0.372553  0.367945  1
  Fe  Fe20  1  0.176601  0.043662  0.335174  1
  Fe  Fe21  1  0.140000  0.684406  0.400868  1
  Fe  Fe22  1  0.588903  0.320917  0.364970  1
  Fe  Fe23  1  0.630206  0.000079  0.324122  1
  Fe  Fe24  1  0.507660  0.675641  0.291385  1
  Fe  Fe25  1  0.384368  0.447025  0.321214  1
  Fe  Fe26  1  0.431958  0.072952  0.393153  1
  Fe  Fe27  1  0.384333  0.762396  0.353645  1
  Fe  Fe28  1  0.634160  0.197904  0.380919  1
  Fe  Fe29  1  0.519092  0.874903  0.352261  1
  Fe  Fe30  1  0.521354  0.561920  0.318649  1
  Fe  Fe31  1  0.670020  0.422285  0.375657  1
  Fe  Fe32  1  0.650991  0.098993  0.344902  1
  Fe  Fe33  1  0.592097  0.784177  0.304391  1
  Fe  Fe34  1  0.402373  0.218615  0.331920  1
  Fe  Fe35  1  0.500301  0.902101  0.299394  1
  Fe  Fe36  1  0.489760  0.535855  0.371103  1
  Fe  Fe37  1  0.917350  0.124938  0.424476  1
  Fe  Fe38  1  0.955833  0.757125  0.486362  1
  Fe  Fe39  1  0.959624  0.444194  0.453454  1
  Fe  Fe40  1  0.083242  0.198084  0.486753  1
  Fe  Fe41  1  0.047582  0.882906  0.445143  1
  Fe  Fe42  1  0.047473  0.569658  0.412188  1
  Fe  Fe43  1  0.363327  0.291975  0.419465  1
  Fe  Fe44  1  0.333186  0.925233  0.483643  1
  Fe  Fe45  1  0.332958  0.608967  0.451239  1
  Fe  Fe46  1  0.874341  0.350265  0.420670  1
  Fe  Fe47  1  0.864608  0.974858  0.486933  1
  Fe  Fe48  1  0.861275  0.662756  0.454406  1
  Fe  Fe49  1  0.147829  0.097739  0.472181  1
  Fe  Fe50  1  0.096353  0.781742  0.431709  1
  Fe  Fe51  1  0.099577  0.468043  0.399299  1
  Fe  Fe52  1  0.861240  0.227917  0.432489  1
  Fe  Fe53  1  0.900150  0.859897  0.495817  1
  Fe  Fe54  1  0.897447  0.547333  0.463260  1
  Fe  Fe55  1  0.137807  0.322212  0.472368  1
  Fe  Fe56  1  0.131301  0.996920  0.434947  1
  Fe  Fe57  1  0.138226  0.634993  0.507104  1
  Fe  Fe58  1  0.590072  0.271416  0.468099  1
  Fe  Fe59  1  0.616469  0.952193  0.429551  1
  Fe  Fe60  1  0.617504  0.635443  0.395637  1
  Fe  Fe61  1  0.388219  0.395630  0.426168  1
  Fe  Fe62  1  0.419354  0.024863  0.495692  1
  Fe  Fe63  1  0.382290  0.711789  0.459420  1
  Fe  Fe64  1  0.626165  0.148875  0.483649  1
  Fe  Fe65  1  0.515343  0.824621  0.457044  1
  Fe  Fe66  1  0.519187  0.511978  0.424524  1
  Fe  Fe67  1  0.672135  0.372171  0.481143  1
  Fe  Fe68  1  0.642926  0.050696  0.447092  1
  Fe  Fe69  1  0.668407  0.736331  0.408189  1
  Fe  Fe70  1  0.379564  0.171003  0.431909  1
  Fe  Fe71  1  0.480163  0.848301  0.404139  1
  Fe  Fe72  1  0.481867  0.485912  0.477125  1
  Fe  Fe73  1  0.913386  0.073209  0.526961  1
  Fe  Fe74  1  0.950411  0.712668  0.592397  1
  Fe  Fe75  1  0.938267  0.393270  0.560603  1
  Fe  Fe76  1  0.077673  0.147896  0.590052  1
  Fe  Fe77  1  0.050157  0.834005  0.550074  1
  Fe  Fe78  1  0.055220  0.520198  0.519226  1
  Fe  Fe79  1  0.356823  0.242011  0.522731  1
  Fe  Fe80  1  0.337661  0.874380  0.589336  1
  Fe  Fe81  1  0.333699  0.560423  0.556962  1
  Fe  Fe82  1  0.871990  0.299941  0.524131  1
  Fe  Fe83  1  0.868983  0.925904  0.592089  1
  Fe  Fe84  1  0.859740  0.615315  0.559324  1
  Fe  Fe85  1  0.139794  0.047310  0.574995  1
  Fe  Fe86  1  0.097241  0.732399  0.537480  1
  Fe  Fe87  1  0.107817  0.418044  0.504756  1
  Fe  Fe88  1  0.852805  0.176214  0.535278  1
  Fe  Fe89  1  0.910865  0.814301  0.602058  1
  Fe  Fe90  1  0.864584  0.496289  0.571005  1
  Fe  Fe91  1  0.128210  0.270425  0.575181  1
  Fe  Fe92  1  0.126400  0.946887  0.539482  1
  Fe  Fe93  1  0.103409  0.592985  0.604921  1
  Fe  Fe94  1  0.580940  0.220174  0.570863  1
  Fe  Fe95  1  0.613402  0.901013  0.534716  1
  Fe  Fe96  1  0.613608  0.585415  0.501876  1
  Fe  Fe97  1  0.393896  0.345337  0.531371  1
  Fe  Fe98  1  0.412753  0.975515  0.598836  1
  Fe  Fe99  1  0.384512  0.663143  0.565828  1
  Fe  Fe100  1  0.616186  0.098930  0.586510  1
  Fe  Fe101  1  0.506986  0.776523  0.562810  1
  Fe  Fe102  1  0.525388  0.462415  0.529921  1
  Fe  Fe103  1  0.659501  0.320126  0.584543  1
  Fe  Fe104  1  0.640829  0.000578  0.550346  1
  Fe  Fe105  1  0.667644  0.686428  0.514613  1
  Fe  Fe106  1  0.375887  0.120448  0.534282  1
  Fe  Fe107  1  0.481559  0.798634  0.509631  1
  Fe  Fe108  1  0.449935  0.437171  0.580536  1
  Fe  Fe109  1  0.927315  0.025068  0.629343  1
  Fe  Fe110  1  0.897586  0.650369  0.703253  1
  Fe  Fe111  1  0.897710  0.344652  0.665059  1
  Fe  Fe112  1  0.119338  0.110658  0.697048  1
  Fe  Fe113  1  0.047989  0.787525  0.656609  1
  Fe  Fe114  1  0.098402  0.470309  0.627093  1
  Fe  Fe115  1  0.352286  0.194721  0.625677  1
  Fe  Fe116  1  0.335284  0.824963  0.696452  1
  Fe  Fe117  1  0.389858  0.509126  0.666310  1
  Fe  Fe118  1  0.884426  0.250945  0.624407  1
  Fe  Fe119  1  0.887101  0.886515  0.693395  1
  Fe  Fe120  1  0.980528  0.572091  0.653685  1
  Fe  Fe121  1  0.153631  0.005343  0.678051  1
  Fe  Fe122  1  0.140750  0.684462  0.646466  1
  Fe  Fe123  1  0.142276  0.368450  0.611829  1
  Fe  Fe124  1  0.850982  0.127363  0.638472  1
  Fe  Fe125  1  0.874387  0.763900  0.708445  1
  Fe  Fe126  1  0.836567  0.447622  0.675689  1
  Fe  Fe127  1  0.067737  0.224400  0.675777  1
  Fe  Fe128  1  0.141388  0.900793  0.645447  1
  Fe  Fe129  1  0.988991  0.540000  0.704843  1
  Fe  Fe130  1  0.571971  0.175903  0.674696  1
  Fe  Fe131  1  0.623639  0.855618  0.640186  1
  Fe  Fe132  1  0.584344  0.540548  0.607447  1
  Fe  Fe133  1  0.419690  0.297101  0.636782  1
  Fe  Fe134  1  0.428737  0.935862  0.704221  1
  Fe  Fe135  1  0.436161  0.614129  0.678327  1
  Fe  Fe136  1  0.681828  0.060443  0.683642  1
  Fe  Fe137  1  0.569401  0.728417  0.667145  1
  Fe  Fe138  1  0.604583  0.421346  0.627460  1
  Fe  Fe139  1  0.608900  0.280723  0.696243  1
  Fe  Fe140  1  0.653751  0.956600  0.655425  1
  Fe  Fe141  1  0.662551  0.642723  0.621462  1
  Fe  Fe142  1  0.370806  0.074653  0.638138  1
  Fe  Fe143  1  0.495828  0.751674  0.616559  1
  Fe  Fe144  1  0.357225  0.394406  0.673511  1
  C  C145  1  0.307364  0.455596  0.362709  1
  C  C146  1  0.290614  0.130677  0.329150  1
  C  C147  1  0.303217  0.767720  0.395189  1
  C  C148  1  0.795601  0.113896  0.384342  1
  C  C149  1  0.747119  0.800726  0.343295  1
  C  C150  1  0.745398  0.486625  0.310661  1
  C  C151  1  0.711316  0.327889  0.295734  1
  C  C152  1  0.702762  0.955088  0.360536  1
  C  C153  1  0.701513  0.642931  0.325989  1
  C  C154  1  0.222285  0.291805  0.349742  1
  C  C155  1  0.259018  0.974124  0.308674  1
  C  C156  1  0.251746  0.608643  0.379827  1
  C  C157  1  0.309842  0.404996  0.467872  1
  C  C158  1  0.278582  0.082264  0.432259  1
  C  C159  1  0.304844  0.717850  0.501050  1
  C  C160  1  0.785276  0.064599  0.486719  1
  C  C161  1  0.745834  0.750045  0.449656  1
  C  C162  1  0.746920  0.437017  0.417059  1
  C  C163  1  0.726737  0.277805  0.399438  1
  C  C164  1  0.693913  0.905334  0.465338  1
  C  C165  1  0.695887  0.593034  0.432533  1
  C  C166  1  0.223009  0.243260  0.452638  1
  C  C167  1  0.256235  0.922994  0.413247  1
  C  C168  1  0.247415  0.559185  0.485961  1
  C  C169  1  0.295339  0.354003  0.572660  1
  C  C170  1  0.276543  0.031680  0.535292  1
  C  C171  1  0.298883  0.673547  0.607276  1
  C  C172  1  0.777907  0.015021  0.590126  1
  C  C173  1  0.744953  0.702889  0.555863  1
  C  C174  1  0.753669  0.387566  0.522400  1
  C  C175  1  0.720741  0.228003  0.502771  1
  C  C176  1  0.698885  0.855877  0.570797  1
  C  C177  1  0.698474  0.543533  0.538617  1
  C  C178  1  0.214832  0.191750  0.555329  1
  C  C179  1  0.253465  0.873201  0.517773  1
  C  C180  1  0.223687  0.510697  0.590976  1
  C  C181  1  0.258882  0.305694  0.675997  1
  C  C182  1  0.290976  0.984942  0.638866  1
  C  C183  1  0.245681  0.607962  0.716244  1
  C  C184  1  0.793572  0.975607  0.694702  1
  C  C185  1  0.784778  0.650814  0.662131  1
  C  C186  1  0.772013  0.338966  0.624665  1
  C  C187  1  0.713607  0.177744  0.605732  1
  C  C188  1  0.699342  0.812666  0.677054  1
  C  C189  1  0.736925  0.501593  0.642775  1
  C  C190  1  0.208179  0.146337  0.658795  1
  C  C191  1  0.262367  0.825503  0.624585  1
  C  C192  1  0.193287  0.462022  0.696912  1
