# generated using pymatgen
data_Fe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47894591
_cell_length_b   5.31240166
_cell_length_c   47.44291550
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.75599513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C
_chemical_formula_sum   'Fe80 C40'
_cell_volume   2369.96502264
_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  0.788299  0.253248  0.315573  1
  Fe  Fe2  1  0.315580  0.358628  0.292873  1
  Fe  Fe3  1  0.955762  0.863652  0.301577  1
  Fe  Fe4  1  0.480322  0.972757  0.279548  1
  Fe  Fe5  1  0.050915  0.342070  0.306524  1
  Fe  Fe6  1  0.579309  0.449368  0.284014  1
  Fe  Fe7  1  0.694155  0.772777  0.311082  1
  Fe  Fe8  1  0.225069  0.886525  0.288726  1
  Fe  Fe9  1  0.733188  0.039037  0.360987  1
  Fe  Fe10  1  0.261510  0.145414  0.338224  1
  Fe  Fe11  1  0.899563  0.650521  0.347050  1
  Fe  Fe12  1  0.428066  0.756522  0.324184  1
  Fe  Fe13  1  0.994581  0.130428  0.352028  1
  Fe  Fe14  1  0.522532  0.234720  0.328700  1
  Fe  Fe15  1  0.637657  0.560222  0.356367  1
  Fe  Fe16  1  0.166223  0.665946  0.333684  1
  Fe  Fe17  1  0.677549  0.826378  0.406462  1
  Fe  Fe18  1  0.205085  0.932871  0.383744  1
  Fe  Fe19  1  0.843409  0.438726  0.392712  1
  Fe  Fe20  1  0.371247  0.544888  0.369967  1
  Fe  Fe21  1  0.938851  0.916845  0.397177  1
  Fe  Fe22  1  0.467010  0.023692  0.374588  1
  Fe  Fe23  1  0.582404  0.347983  0.401884  1
  Fe  Fe24  1  0.110323  0.454176  0.379124  1
  Fe  Fe25  1  0.621949  0.613981  0.451923  1
  Fe  Fe26  1  0.149795  0.720182  0.429179  1
  Fe  Fe27  1  0.788097  0.225908  0.438099  1
  Fe  Fe28  1  0.315969  0.332079  0.415358  1
  Fe  Fe29  1  0.883294  0.704471  0.442681  1
  Fe  Fe30  1  0.411060  0.810746  0.419970  1
  Fe  Fe31  1  0.526738  0.135316  0.447326  1
  Fe  Fe32  1  0.054488  0.241582  0.424586  1
  Fe  Fe33  1  0.566288  0.401568  0.497394  1
  Fe  Fe34  1  0.094156  0.507705  0.474648  1
  Fe  Fe35  1  0.732447  0.013476  0.483565  1
  Fe  Fe36  1  0.260244  0.119727  0.460844  1
  Fe  Fe37  1  0.827656  0.492080  0.488160  1
  Fe  Fe38  1  0.355474  0.598394  0.465447  1
  Fe  Fe39  1  0.471081  0.922879  0.492785  1
  Fe  Fe40  1  0.998861  0.029085  0.470060  1
  Fe  Fe41  1  0.510608  0.189107  0.542839  1
  Fe  Fe42  1  0.038463  0.295292  0.520126  1
  Fe  Fe43  1  0.676777  0.801039  0.529031  1
  Fe  Fe44  1  0.204582  0.907223  0.506288  1
  Fe  Fe45  1  0.772036  0.279714  0.533629  1
  Fe  Fe46  1  0.299844  0.385903  0.510889  1
  Fe  Fe47  1  0.415418  0.710402  0.538233  1
  Fe  Fe48  1  0.943254  0.816644  0.515521  1
  Fe  Fe49  1  0.455335  0.976130  0.588197  1
  Fe  Fe50  1  0.982708  0.082947  0.565614  1
  Fe  Fe51  1  0.621235  0.588520  0.574501  1
  Fe  Fe52  1  0.148823  0.694840  0.551757  1
  Fe  Fe53  1  0.716429  0.067181  0.579094  1
  Fe  Fe54  1  0.244184  0.173373  0.556351  1
  Fe  Fe55  1  0.359855  0.498018  0.583729  1
  Fe  Fe56  1  0.887648  0.604280  0.560990  1
  Fe  Fe57  1  0.399588  0.763894  0.633791  1
  Fe  Fe58  1  0.927469  0.870203  0.610998  1
  Fe  Fe59  1  0.565888  0.375635  0.619947  1
  Fe  Fe60  1  0.093490  0.482353  0.597226  1
  Fe  Fe61  1  0.660823  0.854778  0.624564  1
  Fe  Fe62  1  0.188403  0.960667  0.601791  1
  Fe  Fe63  1  0.304115  0.285184  0.629125  1
  Fe  Fe64  1  0.831979  0.391851  0.606492  1
  Fe  Fe65  1  0.342694  0.553303  0.679513  1
  Fe  Fe66  1  0.871102  0.658679  0.656664  1
  Fe  Fe67  1  0.509278  0.164147  0.665292  1
  Fe  Fe68  1  0.037846  0.269807  0.642720  1
  Fe  Fe69  1  0.604711  0.641662  0.670043  1
  Fe  Fe70  1  0.133218  0.748968  0.647314  1
  Fe  Fe71  1  0.248857  0.074461  0.674941  1
  Fe  Fe72  1  0.776344  0.178933  0.651811  1
  Fe  Fe73  1  0.290222  0.337342  0.724230  1
  Fe  Fe74  1  0.815836  0.445126  0.701777  1
  Fe  Fe75  1  0.455833  0.950497  0.710859  1
  Fe  Fe76  1  0.982545  0.056764  0.688103  1
  Fe  Fe77  1  0.545026  0.420008  0.715111  1
  Fe  Fe78  1  0.077096  0.536530  0.692632  1
  Fe  Fe79  1  0.191783  0.859945  0.719718  1
  Fe  Fe80  1  0.719919  0.965816  0.697306  1
  C  C81  1  0.636931  0.109460  0.297033  1
  C  C82  1  0.162357  0.220100  0.274341  1
  C  C83  1  0.872531  0.557735  0.308453  1
  C  C84  1  0.400093  0.662630  0.285653  1
  C  C85  1  0.580006  0.898195  0.342761  1
  C  C86  1  0.107743  0.004242  0.320258  1
  C  C87  1  0.816096  0.345296  0.354155  1
  C  C88  1  0.344765  0.451296  0.331387  1
  C  C89  1  0.524496  0.685597  0.388182  1
  C  C90  1  0.052342  0.791664  0.365394  1
  C  C91  1  0.760611  0.132351  0.399549  1
  C  C92  1  0.288503  0.238466  0.376808  1
  C  C93  1  0.468883  0.473073  0.433663  1
  C  C94  1  0.996778  0.579309  0.410899  1
  C  C95  1  0.705032  0.919935  0.445012  1
  C  C96  1  0.232804  0.026246  0.422291  1
  C  C97  1  0.413303  0.260621  0.479109  1
  C  C98  1  0.941110  0.366816  0.456379  1
  C  C99  1  0.649379  0.707506  0.490477  1
  C  C100  1  0.177159  0.813736  0.467734  1
  C  C101  1  0.357601  0.048148  0.524562  1
  C  C102  1  0.885455  0.154380  0.501846  1
  C  C103  1  0.593732  0.495056  0.535948  1
  C  C104  1  0.121535  0.601235  0.513202  1
  C  C105  1  0.301943  0.835584  0.570015  1
  C  C106  1  0.829810  0.941962  0.547301  1
  C  C107  1  0.538123  0.282563  0.581391  1
  C  C108  1  0.065896  0.388755  0.558681  1
  C  C109  1  0.246473  0.623212  0.615524  1
  C  C110  1  0.774235  0.729473  0.592779  1
  C  C111  1  0.482403  0.069888  0.626752  1
  C  C112  1  0.010296  0.176550  0.604160  1
  C  C113  1  0.190980  0.411020  0.660923  1
  C  C114  1  0.718566  0.517166  0.638278  1
  C  C115  1  0.426679  0.857892  0.672340  1
  C  C116  1  0.954717  0.963762  0.649554  1
  C  C117  1  0.134356  0.199583  0.706601  1
  C  C118  1  0.662747  0.303568  0.683592  1
  C  C119  1  0.371013  0.646780  0.718046  1
  C  C120  1  0.898795  0.751811  0.695227  1
