# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59581775
_cell_length_b   15.77626134
_cell_length_c   53.74641356
_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   3896.87414033
_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  0.071812  0.521056  0.296317  1
  Fe  Fe2  1  0.070507  0.967835  0.372390  1
  Fe  Fe3  1  0.071960  0.246431  0.335915  1
  Fe  Fe4  1  0.432885  0.746431  0.335915  1
  Fe  Fe5  1  0.433033  0.021056  0.296317  1
  Fe  Fe6  1  0.434338  0.467835  0.372390  1
  Fe  Fe7  1  0.569839  0.564711  0.290361  1
  Fe  Fe8  1  0.570858  0.014290  0.366852  1
  Fe  Fe9  1  0.571388  0.288367  0.327939  1
  Fe  Fe10  1  0.933457  0.788367  0.327939  1
  Fe  Fe11  1  0.935006  0.064711  0.290361  1
  Fe  Fe12  1  0.933987  0.514290  0.366852  1
  Fe  Fe13  1  0.262276  0.685941  0.299966  1
  Fe  Fe14  1  0.211504  0.144359  0.373212  1
  Fe  Fe15  1  0.246094  0.410014  0.336451  1
  Fe  Fe16  1  0.249658  0.573704  0.336126  1
  Fe  Fe17  1  0.281043  0.856469  0.296782  1
  Fe  Fe18  1  0.281407  0.301893  0.370831  1
  Fe  Fe19  1  0.731590  0.842516  0.365321  1
  Fe  Fe20  1  0.757796  0.126289  0.329726  1
  Fe  Fe21  1  0.716207  0.396599  0.292026  1
  Fe  Fe22  1  0.794696  0.676732  0.368880  1
  Fe  Fe23  1  0.755888  0.961193  0.329634  1
  Fe  Fe24  1  0.758202  0.239916  0.292468  1
  Fe  Fe25  1  0.747049  0.626289  0.329726  1
  Fe  Fe26  1  0.788638  0.896599  0.292026  1
  Fe  Fe27  1  0.773255  0.342516  0.365321  1
  Fe  Fe28  1  0.746643  0.739916  0.292468  1
  Fe  Fe29  1  0.710149  0.176732  0.368880  1
  Fe  Fe30  1  0.748957  0.461193  0.329634  1
  Fe  Fe31  1  0.293341  0.644359  0.373212  1
  Fe  Fe32  1  0.258751  0.910014  0.336451  1
  Fe  Fe33  1  0.242569  0.185941  0.299966  1
  Fe  Fe34  1  0.223438  0.801893  0.370831  1
  Fe  Fe35  1  0.255187  0.073704  0.336126  1
  Fe  Fe36  1  0.223802  0.356469  0.296782  1
  Fe  Fe37  1  0.069864  0.691714  0.409295  1
  Fe  Fe38  1  0.070523  0.138841  0.483270  1
  Fe  Fe39  1  0.071389  0.415859  0.446605  1
  Fe  Fe40  1  0.433456  0.915859  0.446605  1
  Fe  Fe41  1  0.434981  0.191714  0.409295  1
  Fe  Fe42  1  0.434322  0.638841  0.483270  1
  Fe  Fe43  1  0.569644  0.737434  0.403277  1
  Fe  Fe44  1  0.570961  0.184778  0.477320  1
  Fe  Fe45  1  0.570909  0.460495  0.439987  1
  Fe  Fe46  1  0.933936  0.960495  0.439987  1
  Fe  Fe47  1  0.935201  0.237434  0.403277  1
  Fe  Fe48  1  0.933884  0.684778  0.477320  1
  Fe  Fe49  1  0.235083  0.861745  0.410329  1
  Fe  Fe50  1  0.221628  0.311587  0.484246  1
  Fe  Fe51  1  0.243310  0.581697  0.447332  1
  Fe  Fe52  1  0.261387  0.746394  0.445742  1
  Fe  Fe53  1  0.284843  0.027163  0.407328  1
  Fe  Fe54  1  0.275010  0.471529  0.482004  1
  Fe  Fe55  1  0.733749  0.014158  0.476287  1
  Fe  Fe56  1  0.743709  0.294569  0.439329  1
  Fe  Fe57  1  0.716823  0.563401  0.402492  1
  Fe  Fe58  1  0.782612  0.849538  0.479151  1
  Fe  Fe59  1  0.762105  0.130028  0.440854  1
  Fe  Fe60  1  0.775223  0.404900  0.404563  1
  Fe  Fe61  1  0.761136  0.794569  0.439329  1
  Fe  Fe62  1  0.788022  0.063401  0.402492  1
  Fe  Fe63  1  0.771096  0.514158  0.476287  1
  Fe  Fe64  1  0.729622  0.904900  0.404563  1
  Fe  Fe65  1  0.722233  0.349538  0.479151  1
  Fe  Fe66  1  0.742740  0.630028  0.440854  1
  Fe  Fe67  1  0.283216  0.811587  0.484246  1
  Fe  Fe68  1  0.261535  0.081697  0.447332  1
  Fe  Fe69  1  0.269762  0.361745  0.410329  1
  Fe  Fe70  1  0.229835  0.971529  0.482004  1
  Fe  Fe71  1  0.243458  0.246394  0.445742  1
  Fe  Fe72  1  0.220002  0.527163  0.407328  1
  Fe  Fe73  1  0.070961  0.862385  0.520113  1
  Fe  Fe74  1  0.069644  0.309730  0.594156  1
  Fe  Fe75  1  0.070909  0.586669  0.557446  1
  Fe  Fe76  1  0.433936  0.086669  0.557446  1
  Fe  Fe77  1  0.433884  0.362385  0.520113  1
  Fe  Fe78  1  0.435201  0.809730  0.594156  1
  Fe  Fe79  1  0.570523  0.908323  0.514163  1
  Fe  Fe80  1  0.569864  0.355450  0.588138  1
  Fe  Fe81  1  0.571389  0.631305  0.550828  1
  Fe  Fe82  1  0.933456  0.131305  0.550828  1
  Fe  Fe83  1  0.934322  0.408323  0.514163  1
  Fe  Fe84  1  0.934981  0.855450  0.588138  1
  Fe  Fe85  1  0.233749  0.033006  0.521146  1
  Fe  Fe86  1  0.216823  0.483763  0.594941  1
  Fe  Fe87  1  0.243709  0.752595  0.558104  1
  Fe  Fe88  1  0.262105  0.917136  0.556579  1
  Fe  Fe89  1  0.282612  0.197626  0.518282  1
  Fe  Fe90  1  0.275223  0.642264  0.592870  1
  Fe  Fe91  1  0.735083  0.185419  0.587104  1
  Fe  Fe92  1  0.743310  0.465467  0.550101  1
  Fe  Fe93  1  0.721628  0.735577  0.513187  1
  Fe  Fe94  1  0.784843  0.020001  0.590105  1
  Fe  Fe95  1  0.761387  0.300770  0.551691  1
  Fe  Fe96  1  0.775010  0.575635  0.515429  1
  Fe  Fe97  1  0.761535  0.965467  0.550101  1
  Fe  Fe98  1  0.783216  0.235577  0.513187  1
  Fe  Fe99  1  0.769762  0.685419  0.587104  1
  Fe  Fe100  1  0.729835  0.075635  0.515429  1
  Fe  Fe101  1  0.720002  0.520001  0.590105  1
  Fe  Fe102  1  0.743458  0.800770  0.551691  1
  Fe  Fe103  1  0.288022  0.983763  0.594941  1
  Fe  Fe104  1  0.261136  0.252595  0.558104  1
  Fe  Fe105  1  0.271096  0.533006  0.521146  1
  Fe  Fe106  1  0.229622  0.142264  0.592870  1
  Fe  Fe107  1  0.242740  0.417136  0.556579  1
  Fe  Fe108  1  0.222233  0.697626  0.518282  1
  Fe  Fe109  1  0.070858  0.032874  0.630581  1
  Fe  Fe110  1  0.069839  0.482453  0.707072  1
  Fe  Fe111  1  0.071388  0.758797  0.669494  1
  Fe  Fe112  1  0.433457  0.258797  0.669494  1
  Fe  Fe113  1  0.433987  0.532874  0.630581  1
  Fe  Fe114  1  0.435006  0.982453  0.707072  1
  Fe  Fe115  1  0.570507  0.079329  0.625043  1
  Fe  Fe116  1  0.571812  0.526108  0.701116  1
  Fe  Fe117  1  0.571960  0.800732  0.661518  1
  Fe  Fe118  1  0.932885  0.300732  0.661518  1
  Fe  Fe119  1  0.934338  0.579329  0.625043  1
  Fe  Fe120  1  0.933033  0.026108  0.701116  1
  Fe  Fe121  1  0.231590  0.204648  0.632112  1
  Fe  Fe122  1  0.216207  0.650565  0.705407  1
  Fe  Fe123  1  0.257796  0.920875  0.667707  1
  Fe  Fe124  1  0.255888  0.085970  0.667799  1
  Fe  Fe125  1  0.294696  0.370432  0.628553  1
  Fe  Fe126  1  0.258202  0.807248  0.704965  1
  Fe  Fe127  1  0.762276  0.361223  0.697467  1
  Fe  Fe128  1  0.746094  0.637150  0.660982  1
  Fe  Fe129  1  0.711504  0.902805  0.624221  1
  Fe  Fe130  1  0.781043  0.190695  0.700651  1
  Fe  Fe131  1  0.749658  0.473460  0.661307  1
  Fe  Fe132  1  0.781407  0.745271  0.626602  1
  Fe  Fe133  1  0.758751  0.137150  0.660982  1
  Fe  Fe134  1  0.793341  0.402805  0.624221  1
  Fe  Fe135  1  0.742569  0.861223  0.697467  1
  Fe  Fe136  1  0.723438  0.245271  0.626602  1
  Fe  Fe137  1  0.723802  0.690695  0.700651  1
  Fe  Fe138  1  0.755187  0.973460  0.661307  1
  Fe  Fe139  1  0.288638  0.150565  0.705407  1
  Fe  Fe140  1  0.247049  0.420875  0.667707  1
  Fe  Fe141  1  0.273255  0.704648  0.632112  1
  Fe  Fe142  1  0.246643  0.307248  0.704965  1
  Fe  Fe143  1  0.248957  0.585970  0.667799  1
  Fe  Fe144  1  0.210149  0.870432  0.628553  1
  C  C145  1  0.920218  0.630470  0.287392  1
  C  C146  1  0.926090  0.071412  0.358223  1
  C  C147  1  0.925364  0.349779  0.321762  1
  C  C148  1  0.578755  0.571412  0.358223  1
  C  C149  1  0.579481  0.849779  0.321762  1
  C  C150  1  0.584627  0.130470  0.287392  1
  C  C151  1  0.426168  0.909173  0.379967  1
  C  C152  1  0.426128  0.185960  0.342758  1
  C  C153  1  0.422820  0.466236  0.307255  1
  C  C154  1  0.078717  0.685960  0.342758  1
  C  C155  1  0.082025  0.966236  0.307255  1
  C  C156  1  0.078677  0.409173  0.379967  1
  C  C157  1  0.925193  0.796385  0.395863  1
  C  C158  1  0.926512  0.242415  0.469073  1
  C  C159  1  0.926209  0.519745  0.432694  1
  C  C160  1  0.578332  0.742415  0.469073  1
  C  C161  1  0.578636  0.019745  0.432694  1
  C  C162  1  0.579651  0.296385  0.395863  1
  C  C163  1  0.426310  0.080251  0.490846  1
  C  C164  1  0.426532  0.356575  0.453935  1
  C  C165  1  0.425278  0.634059  0.417573  1
  C  C166  1  0.078313  0.856575  0.453935  1
  C  C167  1  0.079567  0.134059  0.417573  1
  C  C168  1  0.078535  0.580251  0.490846  1
  C  C169  1  0.926310  0.966913  0.506587  1
  C  C170  1  0.925278  0.413105  0.579860  1
  C  C171  1  0.926532  0.690589  0.543498  1
  C  C172  1  0.579567  0.913105  0.579860  1
  C  C173  1  0.578313  0.190589  0.543498  1
  C  C174  1  0.578535  0.466913  0.506587  1
  C  C175  1  0.425193  0.250779  0.601570  1
  C  C176  1  0.426209  0.527419  0.564739  1
  C  C177  1  0.426512  0.804749  0.528360  1
  C  C178  1  0.078636  0.027419  0.564739  1
  C  C179  1  0.078332  0.304749  0.528360  1
  C  C180  1  0.079651  0.750779  0.601570  1
  C  C181  1  0.926168  0.137991  0.617466  1
  C  C182  1  0.922820  0.580928  0.690178  1
  C  C183  1  0.926128  0.861204  0.654675  1
  C  C184  1  0.582025  0.080928  0.690178  1
  C  C185  1  0.578717  0.361204  0.654675  1
  C  C186  1  0.578677  0.637991  0.617466  1
  C  C187  1  0.420218  0.416694  0.710041  1
  C  C188  1  0.425364  0.697385  0.675671  1
  C  C189  1  0.426090  0.975752  0.639210  1
  C  C190  1  0.079481  0.197385  0.675671  1
  C  C191  1  0.078755  0.475752  0.639210  1
  C  C192  1  0.084627  0.916694  0.710041  1
