# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48559810
_cell_length_b   10.21440764
_cell_length_c   46.55235577
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.64058006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe72 C24'
_cell_volume   2081.22539294
_cell_formula_units_Z   24
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  0.401729  0.586994  0.338690  1
  Fe  Fe2  1  0.186555  0.165766  0.299157  1
  Fe  Fe3  1  0.129649  0.433233  0.290270  1
  Fe  Fe4  1  0.349981  0.856504  0.329078  1
  Fe  Fe5  1  0.116787  0.328102  0.343178  1
  Fe  Fe6  1  0.899584  0.905745  0.305901  1
  Fe  Fe7  1  0.933641  0.645749  0.310139  1
  Fe  Fe8  1  0.721728  0.224133  0.272781  1
  Fe  Fe9  1  0.431942  0.688354  0.285813  1
  Fe  Fe10  1  0.636013  0.117414  0.323589  1
  Fe  Fe11  1  0.610456  0.376484  0.318752  1
  Fe  Fe12  1  0.395283  0.950587  0.280725  1
  Fe  Fe13  1  0.826300  0.435724  0.415223  1
  Fe  Fe14  1  0.616755  0.012690  0.376994  1
  Fe  Fe15  1  0.562441  0.279870  0.367358  1
  Fe  Fe16  1  0.775760  0.705409  0.406041  1
  Fe  Fe17  1  0.542374  0.176166  0.420019  1
  Fe  Fe18  1  0.327253  0.752785  0.382015  1
  Fe  Fe19  1  0.354737  0.492654  0.386825  1
  Fe  Fe20  1  0.142055  0.067751  0.347818  1
  Fe  Fe21  1  0.851096  0.540103  0.362735  1
  Fe  Fe22  1  0.062627  0.965285  0.401009  1
  Fe  Fe23  1  0.035702  0.223773  0.395489  1
  Fe  Fe24  1  0.825016  0.800707  0.357746  1
  Fe  Fe25  1  0.251111  0.285021  0.492224  1
  Fe  Fe26  1  0.039543  0.861282  0.453840  1
  Fe  Fe27  1  0.987116  0.129746  0.444369  1
  Fe  Fe28  1  0.200500  0.553464  0.483003  1
  Fe  Fe29  1  0.964851  0.025492  0.497197  1
  Fe  Fe30  1  0.753101  0.601297  0.458833  1
  Fe  Fe31  1  0.780179  0.341475  0.463477  1
  Fe  Fe32  1  0.567476  0.917451  0.425269  1
  Fe  Fe33  1  0.276772  0.388367  0.439417  1
  Fe  Fe34  1  0.487597  0.813723  0.477993  1
  Fe  Fe35  1  0.459409  0.072985  0.472964  1
  Fe  Fe36  1  0.247964  0.648929  0.434639  1
  Fe  Fe37  1  0.675345  0.133695  0.569137  1
  Fe  Fe38  1  0.464090  0.709569  0.530838  1
  Fe  Fe39  1  0.411970  0.978129  0.521421  1
  Fe  Fe40  1  0.624277  0.402228  0.559721  1
  Fe  Fe41  1  0.391567  0.874692  0.574318  1
  Fe  Fe42  1  0.177323  0.449513  0.535562  1
  Fe  Fe43  1  0.204140  0.189898  0.540505  1
  Fe  Fe44  1  0.992160  0.766038  0.502141  1
  Fe  Fe45  1  0.699482  0.237307  0.516415  1
  Fe  Fe46  1  0.913689  0.662412  0.554970  1
  Fe  Fe47  1  0.883443  0.921486  0.549986  1
  Fe  Fe48  1  0.672963  0.497595  0.511340  1
  Fe  Fe49  1  0.099379  0.983450  0.646540  1
  Fe  Fe50  1  0.887626  0.558289  0.607470  1
  Fe  Fe51  1  0.837546  0.827215  0.598792  1
  Fe  Fe52  1  0.049813  0.250606  0.636754  1
  Fe  Fe53  1  0.814374  0.722890  0.651113  1
  Fe  Fe54  1  0.600746  0.298179  0.612460  1
  Fe  Fe55  1  0.630093  0.038750  0.617373  1
  Fe  Fe56  1  0.416744  0.615121  0.579114  1
  Fe  Fe57  1  0.123777  0.085978  0.593420  1
  Fe  Fe58  1  0.336409  0.510628  0.631683  1
  Fe  Fe59  1  0.308689  0.771146  0.626963  1
  Fe  Fe60  1  0.096203  0.345582  0.588345  1
  Fe  Fe61  1  0.524406  0.826292  0.721982  1
  Fe  Fe62  1  0.313665  0.405581  0.684225  1
  Fe  Fe63  1  0.260727  0.674539  0.675530  1
  Fe  Fe64  1  0.468949  0.100025  0.713645  1
  Fe  Fe65  1  0.198768  0.557221  0.725253  1
  Fe  Fe66  1  0.017380  0.144339  0.688513  1
  Fe  Fe67  1  0.047321  0.886077  0.694996  1
  Fe  Fe68  1  0.841809  0.463769  0.655638  1
  Fe  Fe69  1  0.545669  0.934047  0.670734  1
  Fe  Fe70  1  0.771097  0.363244  0.708767  1
  Fe  Fe71  1  0.724309  0.618462  0.703983  1
  Fe  Fe72  1  0.519789  0.194550  0.665360  1
  C  C73  1  0.007173  0.484841  0.327382  1
  C  C74  1  0.793261  0.059851  0.288507  1
  C  C75  1  0.637993  0.746812  0.321253  1
  C  C76  1  0.423108  0.326586  0.282089  1
  C  C77  1  0.432128  0.332500  0.404083  1
  C  C78  1  0.222324  0.909808  0.365851  1
  C  C79  1  0.063617  0.595899  0.397999  1
  C  C80  1  0.850690  0.171128  0.358852  1
  C  C81  1  0.856655  0.181989  0.481118  1
  C  C82  1  0.645300  0.757905  0.442770  1
  C  C83  1  0.488594  0.444380  0.474706  1
  C  C84  1  0.275814  0.020742  0.436257  1
  C  C85  1  0.280763  0.030417  0.558137  1
  C  C86  1  0.069832  0.606535  0.519675  1
  C  C87  1  0.912823  0.293107  0.551640  1
  C  C88  1  0.700411  0.869045  0.513266  1
  C  C89  1  0.705320  0.879980  0.635432  1
  C  C90  1  0.493330  0.454908  0.596413  1
  C  C91  1  0.338145  0.141436  0.628611  1
  C  C92  1  0.125530  0.718371  0.590261  1
  C  C93  1  0.123770  0.725465  0.712134  1
  C  C94  1  0.916989  0.304120  0.673301  1
  C  C95  1  0.757679  0.990430  0.706001  1
  C  C96  1  0.549291  0.566036  0.666947  1
