# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.38964543
_cell_length_b   4.28343675
_cell_length_c   47.69572289
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.04621054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe66 C33'
_cell_volume   1894.45935371
_cell_formula_units_Z   33
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  0.324883  0.474672  0.269826  1
  Fe  Fe2  1  0.694159  0.154408  0.287265  1
  Fe  Fe3  1  0.047695  0.574332  0.268832  1
  Fe  Fe4  1  0.287757  0.968215  0.280482  1
  Fe  Fe5  1  0.635468  0.576847  0.263832  1
  Fe  Fe6  1  0.931073  0.155985  0.292822  1
  Fe  Fe7  1  0.377660  0.691730  0.317823  1
  Fe  Fe8  1  0.722132  0.406406  0.332620  1
  Fe  Fe9  1  0.094620  0.869257  0.310204  1
  Fe  Fe10  1  0.314489  0.254543  0.340648  1
  Fe  Fe11  1  0.625282  0.763409  0.313009  1
  Fe  Fe12  1  0.958246  0.476438  0.332613  1
  Fe  Fe13  1  0.418877  0.928676  0.365170  1
  Fe  Fe14  1  0.764883  0.687237  0.378875  1
  Fe  Fe15  1  0.085455  0.152107  0.351484  1
  Fe  Fe16  1  0.323285  0.530866  0.388395  1
  Fe  Fe17  1  0.645584  0.010692  0.360532  1
  Fe  Fe18  1  0.983714  0.765340  0.374827  1
  Fe  Fe19  1  0.446359  0.234193  0.406634  1
  Fe  Fe20  1  0.786399  0.003508  0.420192  1
  Fe  Fe21  1  0.104225  0.455940  0.393566  1
  Fe  Fe22  1  0.347399  0.850633  0.429625  1
  Fe  Fe23  1  0.665811  0.310470  0.401865  1
  Fe  Fe24  1  0.005732  0.078042  0.416216  1
  Fe  Fe25  1  0.468848  0.548044  0.447511  1
  Fe  Fe26  1  0.809124  0.318318  0.461311  1
  Fe  Fe27  1  0.127064  0.773700  0.434447  1
  Fe  Fe28  1  0.370254  0.166636  0.470516  1
  Fe  Fe29  1  0.687715  0.624088  0.442809  1
  Fe  Fe30  1  0.028388  0.393657  0.456996  1
  Fe  Fe31  1  0.491362  0.863183  0.488648  1
  Fe  Fe32  1  0.832070  0.632898  0.502656  1
  Fe  Fe33  1  0.149670  0.089879  0.475197  1
  Fe  Fe34  1  0.392791  0.481915  0.511547  1
  Fe  Fe35  1  0.710391  0.938896  0.484087  1
  Fe  Fe36  1  0.051098  0.708612  0.498096  1
  Fe  Fe37  1  0.514073  0.178137  0.529748  1
  Fe  Fe38  1  0.854746  0.947705  0.543935  1
  Fe  Fe39  1  0.172206  0.405158  0.516227  1
  Fe  Fe40  1  0.415397  0.798094  0.552297  1
  Fe  Fe41  1  0.733337  0.253477  0.525432  1
  Fe  Fe42  1  0.073612  0.023750  0.539233  1
  Fe  Fe43  1  0.536728  0.493751  0.570528  1
  Fe  Fe44  1  0.876649  0.261324  0.584879  1
  Fe  Fe45  1  0.195062  0.721160  0.557119  1
  Fe  Fe46  1  0.438235  0.115853  0.593178  1
  Fe  Fe47  1  0.756062  0.568286  0.566552  1
  Fe  Fe48  1  0.096101  0.337601  0.580110  1
  Fe  Fe49  1  0.558747  0.806452  0.611916  1
  Fe  Fe50  1  0.896875  0.561100  0.626212  1
  Fe  Fe51  1  0.219176  0.040926  0.598348  1
  Fe  Fe52  1  0.457003  0.419694  0.635259  1
  Fe  Fe53  1  0.777578  0.884556  0.607868  1
  Fe  Fe54  1  0.123584  0.643118  0.621574  1
  Fe  Fe55  1  0.584220  0.095382  0.654128  1
  Fe  Fe56  1  0.917178  0.808385  0.673735  1
  Fe  Fe57  1  0.228061  0.317276  0.646097  1
  Fe  Fe58  1  0.447850  0.702552  0.676539  1
  Fe  Fe59  1  0.820420  0.165429  0.654119  1
  Fe  Fe60  1  0.164803  0.880069  0.668920  1
  Fe  Fe61  1  0.611390  0.415811  0.693922  1
  Fe  Fe62  1  0.906993  0.994950  0.722912  1
  Fe  Fe63  1  0.254872  0.603588  0.706262  1
  Fe  Fe64  1  0.494763  0.997469  0.717912  1
  Fe  Fe65  1  0.848417  0.417484  0.699474  1
  Fe  Fe66  1  0.217582  0.097130  0.716917  1
  C  C67  1  0.143414  0.237313  0.284845  1
  C  C68  1  0.487759  0.124913  0.287397  1
  C  C69  1  0.836442  0.475304  0.271149  1
  C  C70  1  0.176153  0.532218  0.329430  1
  C  C71  1  0.521285  0.314282  0.342431  1
  C  C72  1  0.836312  0.784191  0.314608  1
  C  C73  1  0.201815  0.830162  0.371136  1
  C  C74  1  0.543010  0.618993  0.383184  1
  C  C75  1  0.866299  0.064665  0.356600  1
  C  C76  1  0.225460  0.153699  0.411419  1
  C  C77  1  0.566795  0.929113  0.424485  1
  C  C78  1  0.886221  0.384854  0.397323  1
  C  C79  1  0.248862  0.470284  0.452433  1
  C  C80  1  0.590028  0.243652  0.465876  1
  C  C81  1  0.907120  0.698479  0.438675  1
  C  C82  1  0.271230  0.785897  0.493372  1
  C  C83  1  0.612930  0.558861  0.506896  1
  C  C84  1  0.929531  0.012933  0.479848  1
  C  C85  1  0.293599  0.101509  0.534310  1
  C  C86  1  0.635341  0.873315  0.548068  1
  C  C87  1  0.952432  0.328142  0.520868  1
  C  C88  1  0.317000  0.418095  0.575324  1
  C  C89  1  0.656240  0.186941  0.589420  1
  C  C90  1  0.975666  0.642681  0.562259  1
  C  C91  1  0.340646  0.741631  0.615608  1
  C  C92  1  0.676158  0.507121  0.630145  1
  C  C93  1  0.999450  0.952801  0.603559  1
  C  C94  1  0.366310  0.039583  0.657314  1
  C  C95  1  0.706150  0.787606  0.672136  1
  C  C96  1  0.020998  0.257445  0.644316  1
  C  C97  1  0.399001  0.334581  0.701899  1
  C  C98  1  0.705976  0.096399  0.715599  1
  C  C99  1  0.054505  0.446779  0.699342  1
