# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48967668
_cell_length_b   4.58028208
_cell_length_c   50.52908473
_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   'Fe36 C12'
_cell_volume   1039.07937432
_cell_formula_units_Z   12
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  0.590233  0.506023  0.320876  1
  Fe  Fe2  1  0.400992  1.001314  0.292880  1
  Fe  Fe3  1  0.436678  0.003089  0.345498  1
  Fe  Fe4  1  0.095349  0.511005  0.293237  1
  Fe  Fe5  1  0.589321  0.470981  0.269987  1
  Fe  Fe6  1  0.905221  0.003737  0.321341  1
  Fe  Fe7  1  0.092477  0.503779  0.398302  1
  Fe  Fe8  1  0.906329  0.002918  0.369738  1
  Fe  Fe9  1  0.935897  0.003228  0.422456  1
  Fe  Fe10  1  0.592859  0.503102  0.369635  1
  Fe  Fe11  1  0.059856  0.506003  0.345400  1
  Fe  Fe12  1  0.406583  0.003108  0.398238  1
  Fe  Fe13  1  0.592252  0.503840  0.475289  1
  Fe  Fe14  1  0.406202  0.003868  0.446637  1
  Fe  Fe15  1  0.435463  0.003683  0.499475  1
  Fe  Fe16  1  0.092311  0.503577  0.446655  1
  Fe  Fe17  1  0.563029  0.503685  0.422481  1
  Fe  Fe18  1  0.906227  0.003437  0.475308  1
  Fe  Fe19  1  0.092402  0.503868  0.552306  1
  Fe  Fe20  1  0.906352  0.003840  0.523654  1
  Fe  Fe21  1  0.935574  0.003685  0.576463  1
  Fe  Fe22  1  0.592377  0.503437  0.523635  1
  Fe  Fe23  1  0.063141  0.503683  0.499468  1
  Fe  Fe24  1  0.406293  0.003577  0.552288  1
  Fe  Fe25  1  0.592275  0.502918  0.629205  1
  Fe  Fe26  1  0.406127  0.003779  0.600641  1
  Fe  Fe27  1  0.438747  0.006003  0.653544  1
  Fe  Fe28  1  0.092021  0.503108  0.600705  1
  Fe  Fe29  1  0.562707  0.503228  0.576487  1
  Fe  Fe30  1  0.905745  0.003102  0.629309  1
  Fe  Fe31  1  0.097612  0.501314  0.706063  1
  Fe  Fe32  1  0.908371  0.006023  0.678067  1
  Fe  Fe33  1  0.909283  0.970981  0.728956  1
  Fe  Fe34  1  0.593383  0.503737  0.677603  1
  Fe  Fe35  1  0.061926  0.503089  0.653445  1
  Fe  Fe36  1  0.403255  0.011005  0.705706  1
  C  C37  1  0.248301  0.253960  0.320041  1
  C  C38  1  0.748938  0.757299  0.293887  1
  C  C39  1  0.749437  0.253595  0.396844  1
  C  C40  1  0.249594  0.752969  0.371092  1
  C  C41  1  0.249259  0.253604  0.473813  1
  C  C42  1  0.749270  0.753748  0.448129  1
  C  C43  1  0.749334  0.253748  0.550814  1
  C  C44  1  0.249345  0.753604  0.525130  1
  C  C45  1  0.249009  0.252969  0.627851  1
  C  C46  1  0.749166  0.753595  0.602099  1
  C  C47  1  0.749665  0.257299  0.705056  1
  C  C48  1  0.250303  0.753960  0.678902  1
