# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41481159
_cell_length_b   11.64160456
_cell_length_c   48.61724484
_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   'Fe96 C32'
_cell_volume   2498.70715865
_cell_formula_units_Z   32
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  0.095507  0.936088  0.291201  1
  Fe  Fe2  1  0.085627  0.604191  0.351035  1
  Fe  Fe3  1  0.454026  0.273600  0.322044  1
  Fe  Fe4  1  0.461413  0.933042  0.379365  1
  Fe  Fe5  1  0.599362  0.988461  0.285900  1
  Fe  Fe6  1  0.587296  0.651979  0.344087  1
  Fe  Fe7  1  0.963506  0.320236  0.314508  1
  Fe  Fe8  1  0.958854  0.979774  0.371962  1
  Fe  Fe9  1  0.203266  0.139580  0.288997  1
  Fe  Fe10  1  0.267978  0.826387  0.344098  1
  Fe  Fe11  1  0.276740  0.043095  0.333736  1
  Fe  Fe12  1  0.280875  0.699401  0.388588  1
  Fe  Fe13  1  0.766000  0.430880  0.351255  1
  Fe  Fe14  1  0.765870  0.775196  0.295934  1
  Fe  Fe15  1  0.775294  0.214256  0.361844  1
  Fe  Fe16  1  0.772635  0.559601  0.306344  1
  Fe  Fe17  1  0.775201  0.102961  0.323487  1
  Fe  Fe18  1  0.780020  0.759628  0.379005  1
  Fe  Fe19  1  0.710697  0.220636  0.280509  1
  Fe  Fe20  1  0.775254  0.887566  0.334225  1
  Fe  Fe21  1  0.278131  0.154028  0.371691  1
  Fe  Fe22  1  0.273612  0.494858  0.316454  1
  Fe  Fe23  1  0.264708  0.371476  0.360799  1
  Fe  Fe24  1  0.270464  0.718297  0.306038  1
  Fe  Fe25  1  0.084289  0.260502  0.407038  1
  Fe  Fe26  1  0.084854  0.915503  0.462406  1
  Fe  Fe27  1  0.461373  0.587920  0.434676  1
  Fe  Fe28  1  0.461296  0.243326  0.490160  1
  Fe  Fe29  1  0.585624  0.306809  0.399332  1
  Fe  Fe30  1  0.584647  0.962204  0.454887  1
  Fe  Fe31  1  0.961023  0.634217  0.427011  1
  Fe  Fe32  1  0.961372  0.289766  0.482594  1
  Fe  Fe33  1  0.266695  0.480631  0.399484  1
  Fe  Fe34  1  0.265423  0.135855  0.455025  1
  Fe  Fe35  1  0.281023  0.354480  0.444141  1
  Fe  Fe36  1  0.280788  0.009782  0.499593  1
  Fe  Fe37  1  0.765511  0.742036  0.462182  1
  Fe  Fe38  1  0.766186  0.087168  0.406779  1
  Fe  Fe39  1  0.781004  0.523254  0.473105  1
  Fe  Fe40  1  0.781096  0.867733  0.417726  1
  Fe  Fe41  1  0.780339  0.414421  0.434460  1
  Fe  Fe42  1  0.780494  0.069856  0.489944  1
  Fe  Fe43  1  0.765727  0.540475  0.389753  1
  Fe  Fe44  1  0.764731  0.195508  0.445419  1
  Fe  Fe45  1  0.280589  0.463346  0.482753  1
  Fe  Fe46  1  0.280328  0.807844  0.427327  1
  Fe  Fe47  1  0.264975  0.682156  0.471839  1
  Fe  Fe48  1  0.265342  0.026958  0.416452  1
  Fe  Fe49  1  0.084672  0.570871  0.517863  1
  Fe  Fe50  1  0.085021  0.226420  0.573446  1
  Fe  Fe51  1  0.461396  0.898432  0.545571  1
  Fe  Fe52  1  0.460419  0.553828  0.601125  1
  Fe  Fe53  1  0.584747  0.617310  0.510297  1
  Fe  Fe54  1  0.584670  0.272717  0.565782  1
  Fe  Fe55  1  0.961189  0.945134  0.538051  1
  Fe  Fe56  1  0.961754  0.600135  0.593419  1
  Fe  Fe57  1  0.265549  0.790780  0.510513  1
  Fe  Fe58  1  0.265705  0.446216  0.565998  1
  Fe  Fe59  1  0.281312  0.665129  0.555039  1
  Fe  Fe60  1  0.280317  0.320162  0.610705  1
  Fe  Fe61  1  0.765715  0.052792  0.573131  1
  Fe  Fe62  1  0.765454  0.397291  0.517704  1
  Fe  Fe63  1  0.780701  0.833678  0.584005  1
  Fe  Fe64  1  0.781068  0.178481  0.528618  1
  Fe  Fe65  1  0.780620  0.724782  0.545432  1
  Fe  Fe66  1  0.779348  0.380005  0.600974  1
  Fe  Fe67  1  0.765255  0.850854  0.500865  1
  Fe  Fe68  1  0.765020  0.506157  0.556316  1
  Fe  Fe69  1  0.279858  0.773468  0.593678  1
  Fe  Fe70  1  0.280533  0.118600  0.538275  1
  Fe  Fe71  1  0.264947  0.992904  0.582731  1
  Fe  Fe72  1  0.265039  0.337383  0.527353  1
  Fe  Fe73  1  0.087189  0.880862  0.628495  1
  Fe  Fe74  1  0.082537  0.540400  0.685950  1
  Fe  Fe75  1  0.458747  0.208657  0.656370  1
  Fe  Fe76  1  0.446681  0.872176  0.714557  1
  Fe  Fe77  1  0.584630  0.927594  0.621093  1
  Fe  Fe78  1  0.592018  0.587037  0.678413  1
  Fe  Fe79  1  0.960416  0.256446  0.649423  1
  Fe  Fe80  1  0.950536  0.924549  0.709256  1
  Fe  Fe81  1  0.266023  0.101008  0.621453  1
  Fe  Fe82  1  0.270843  0.757676  0.676971  1
  Fe  Fe83  1  0.270789  0.973070  0.666233  1
  Fe  Fe84  1  0.335346  0.640000  0.719949  1
  Fe  Fe85  1  0.772432  0.365779  0.684004  1
  Fe  Fe86  1  0.767913  0.706609  0.628767  1
  Fe  Fe87  1  0.775579  0.142340  0.694420  1
  Fe  Fe88  1  0.781336  0.489160  0.639658  1
  Fe  Fe89  1  0.778065  0.034250  0.656359  1
  Fe  Fe90  1  0.842777  0.721056  0.711460  1
  Fe  Fe91  1  0.765168  0.161235  0.611870  1
  Fe  Fe92  1  0.769303  0.817541  0.666721  1
  Fe  Fe93  1  0.280173  0.085440  0.704524  1
  Fe  Fe94  1  0.280043  0.429757  0.649203  1
  Fe  Fe95  1  0.273408  0.301035  0.694114  1
  Fe  Fe96  1  0.270749  0.646380  0.638613  1
  C  C97  1  0.934711  0.388980  0.386289  1
  C  C98  1  0.935576  0.734611  0.331019  1
  C  C99  1  0.610542  0.061959  0.358744  1
  C  C100  1  0.612702  0.406479  0.303528  1
  C  C101  1  0.434409  0.522833  0.364418  1
  C  C102  1  0.440424  0.869731  0.309302  1
  C  C103  1  0.107119  0.194775  0.336653  1
  C  C104  1  0.112344  0.546028  0.281831  1
  C  C105  1  0.933705  0.699362  0.497194  1
  C  C106  1  0.933838  0.044106  0.441782  1
  C  C107  1  0.612378  0.371772  0.469482  1
  C  C108  1  0.611938  0.716384  0.413976  1
  C  C109  1  0.433947  0.833562  0.475518  1
  C  C110  1  0.433818  0.178491  0.420017  1
  C  C111  1  0.112170  0.505933  0.447743  1
  C  C112  1  0.112162  0.850837  0.392337  1
  C  C113  1  0.933881  0.009799  0.608121  1
  C  C114  1  0.933873  0.354704  0.552714  1
  C  C115  1  0.612226  0.682146  0.580440  1
  C  C116  1  0.612096  0.027074  0.524939  1
  C  C117  1  0.434105  0.144253  0.586481  1
  C  C118  1  0.433665  0.488865  0.530975  1
  C  C119  1  0.112205  0.816531  0.558676  1
  C  C120  1  0.112338  0.161275  0.503263  1
  C  C121  1  0.933699  0.314609  0.718627  1
  C  C122  1  0.938924  0.665862  0.663804  1
  C  C123  1  0.605619  0.990906  0.691155  1
  C  C124  1  0.611634  0.337804  0.636039  1
  C  C125  1  0.433341  0.454158  0.696929  1
  C  C126  1  0.435502  0.798677  0.641713  1
  C  C127  1  0.110467  0.126026  0.669439  1
  C  C128  1  0.111332  0.471657  0.614168  1
