# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57371744
_cell_length_b   7.76636167
_cell_length_c   47.21766843
_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   'Fe54 C18'
_cell_volume   1677.22559068
_cell_formula_units_Z   18
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  0.503453  0.062444  0.319280  1
  Fe  Fe2  1  0.003453  0.562444  0.307860  1
  Fe  Fe3  1  0.015994  0.222796  0.306192  1
  Fe  Fe4  1  0.507128  0.719558  0.322922  1
  Fe  Fe5  1  0.499778  0.405330  0.322922  1
  Fe  Fe6  1  0.990912  0.902092  0.306192  1
  Fe  Fe7  1  0.503453  0.562444  0.367657  1
  Fe  Fe8  1  0.003453  0.062444  0.355301  1
  Fe  Fe9  1  1.003062  0.720722  0.352449  1
  Fe  Fe10  1  0.503172  0.219525  0.370557  1
  Fe  Fe11  1  0.503734  0.905363  0.370557  1
  Fe  Fe12  1  0.003844  0.404166  0.352449  1
  Fe  Fe13  1  0.503453  0.062444  0.415097  1
  Fe  Fe14  1  0.003453  0.562444  0.403435  1
  Fe  Fe15  1  1.001546  0.219244  0.400228  1
  Fe  Fe16  1  0.505164  0.719977  0.417940  1
  Fe  Fe17  1  0.501742  0.404911  0.417940  1
  Fe  Fe18  1  0.005360  0.905644  0.400228  1
  Fe  Fe19  1  0.503453  0.562444  0.462790  1
  Fe  Fe20  1  0.003453  0.062444  0.450758  1
  Fe  Fe21  1  1.002854  0.719635  0.447946  1
  Fe  Fe22  1  0.504416  0.219316  0.465744  1
  Fe  Fe23  1  0.502490  0.905571  0.465744  1
  Fe  Fe24  1  0.004052  0.405252  0.447946  1
  Fe  Fe25  1  0.503453  0.062444  0.510543  1
  Fe  Fe26  1  0.003453  0.562444  0.498452  1
  Fe  Fe27  1  1.002637  0.219396  0.495542  1
  Fe  Fe28  1  0.504263  0.719486  0.513361  1
  Fe  Fe29  1  0.502643  0.405401  0.513361  1
  Fe  Fe30  1  0.004269  0.905492  0.495542  1
  Fe  Fe31  1  0.503453  0.562444  0.558009  1
  Fe  Fe32  1  0.003453  0.062444  0.546139  1
  Fe  Fe33  1  1.001945  0.719681  0.543305  1
  Fe  Fe34  1  0.505053  0.219137  0.561023  1
  Fe  Fe35  1  0.501853  0.905751  0.561023  1
  Fe  Fe36  1  0.004961  0.405207  0.543305  1
  Fe  Fe37  1  0.503453  0.062444  0.605991  1
  Fe  Fe38  1  0.003453  0.562444  0.593607  1
  Fe  Fe39  1  1.003308  0.219249  0.590785  1
  Fe  Fe40  1  0.505249  0.719327  0.608859  1
  Fe  Fe41  1  0.501657  0.405561  0.608859  1
  Fe  Fe42  1  0.003598  0.905639  0.590785  1
  Fe  Fe43  1  0.503453  0.562444  0.654064  1
  Fe  Fe44  1  0.003453  0.062444  0.641456  1
  Fe  Fe45  1  1.002228  0.718547  0.638471  1
  Fe  Fe46  1  0.495809  0.220355  0.655535  1
  Fe  Fe47  1  0.511096  0.904533  0.655535  1
  Fe  Fe48  1  0.004678  0.406341  0.638471  1
  Fe  Fe49  1  0.503453  0.062444  0.700878  1
  Fe  Fe50  1  0.003453  0.562444  0.689798  1
  Fe  Fe51  1  0.987088  0.226287  0.686603  1
  Fe  Fe52  1  0.482765  0.727661  0.702281  1
  Fe  Fe53  1  0.524141  0.397227  0.702281  1
  Fe  Fe54  1  0.019818  0.898601  0.686603  1
  C  C55  1  0.749732  0.725984  0.289723  1
  C  C56  1  0.257174  0.398904  0.289723  1
  C  C57  1  0.750435  0.228386  0.337705  1
  C  C58  1  0.256471  0.896502  0.337705  1
  C  C59  1  0.755439  0.728782  0.385293  1
  C  C60  1  0.251467  0.396106  0.385293  1
  C  C61  1  0.752989  0.229034  0.432987  1
  C  C62  1  0.253917  0.895854  0.432987  1
  C  C63  1  0.753329  0.729039  0.480638  1
  C  C64  1  0.253576  0.395849  0.480638  1
  C  C65  1  0.753885  0.229166  0.528286  1
  C  C66  1  0.253021  0.895722  0.528286  1
  C  C67  1  0.752140  0.729143  0.575980  1
  C  C68  1  0.254766  0.395745  0.575980  1
  C  C69  1  0.754791  0.229478  0.623540  1
  C  C70  1  0.252115  0.895409  0.623540  1
  C  C71  1  0.757036  0.728938  0.671459  1
  C  C72  1  0.249870  0.395950  0.671459  1
