# generated using pymatgen
data_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39427741
_cell_length_b   8.52775422
_cell_length_c   45.77743321
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe64 C16'
_cell_volume   1997.74772533
_cell_formula_units_Z   16
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  0.248657  0.496823  0.309610  1
  Fe  Fe2  1  0.023749  0.047048  0.282341  1
  Fe  Fe3  1  0.631114  0.787258  0.300331  1
  Fe  Fe4  1  0.844858  0.232563  0.327337  1
  Fe  Fe5  1  0.156603  0.787254  0.300329  1
  Fe  Fe6  1  0.388148  0.232555  0.327335  1
  Fe  Fe7  1  0.746676  0.492891  0.315068  1
  Fe  Fe8  1  0.528121  0.055782  0.286796  1
  Fe  Fe9  1  0.692152  0.383836  0.365294  1
  Fe  Fe10  1  0.470543  0.940616  0.337229  1
  Fe  Fe11  1  0.065711  0.675411  0.354361  1
  Fe  Fe12  1  0.290406  0.120022  0.382633  1
  Fe  Fe13  1  0.610141  0.675405  0.354359  1
  Fe  Fe14  1  0.830050  0.120015  0.382631  1
  Fe  Fe15  1  0.188025  0.375599  0.370024  1
  Fe  Fe16  1  0.965342  0.930229  0.341540  1
  Fe  Fe17  1  0.136775  0.273089  0.420812  1
  Fe  Fe18  1  0.914623  0.828783  0.392974  1
  Fe  Fe19  1  0.511483  0.564801  0.410420  1
  Fe  Fe20  1  0.733601  0.008900  0.438108  1
  Fe  Fe21  1  0.053750  0.564794  0.410418  1
  Fe  Fe22  1  0.275727  0.008894  0.438107  1
  Fe  Fe23  1  0.632074  0.263703  0.425312  1
  Fe  Fe24  1  0.409770  0.819092  0.397667  1
  Fe  Fe25  1  0.581185  0.161917  0.476418  1
  Fe  Fe26  1  0.358969  0.717483  0.448646  1
  Fe  Fe27  1  0.956123  0.453441  0.465956  1
  Fe  Fe28  1  0.178242  0.897954  0.493734  1
  Fe  Fe29  1  0.497742  0.453434  0.465955  1
  Fe  Fe30  1  0.720133  0.897947  0.493733  1
  Fe  Fe31  1  0.076458  0.152478  0.481013  1
  Fe  Fe32  1  0.854437  0.708433  0.453241  1
  Fe  Fe33  1  0.025596  0.050746  0.531991  1
  Fe  Fe34  1  0.803378  0.606307  0.504191  1
  Fe  Fe35  1  0.400399  0.342303  0.521568  1
  Fe  Fe36  1  0.622258  0.786403  0.549400  1
  Fe  Fe37  1  0.942321  0.342296  0.521566  1
  Fe  Fe38  1  0.164559  0.786396  0.549398  1
  Fe  Fe39  1  0.520974  0.041516  0.536605  1
  Fe  Fe40  1  0.298696  0.596958  0.508820  1
  Fe  Fe41  1  0.470012  0.939584  0.587597  1
  Fe  Fe42  1  0.247947  0.495452  0.560014  1
  Fe  Fe43  1  0.845259  0.231314  0.577117  1
  Fe  Fe44  1  0.067481  0.676299  0.604873  1
  Fe  Fe45  1  0.386466  0.231307  0.577116  1
  Fe  Fe46  1  0.609225  0.676292  0.604871  1
  Fe  Fe47  1  0.965321  0.930219  0.592220  1
  Fe  Fe48  1  0.743282  0.486137  0.564430  1
  Fe  Fe49  1  0.914560  0.828688  0.643330  1
  Fe  Fe50  1  0.691876  0.383316  0.615033  1
  Fe  Fe51  1  0.288942  0.119689  0.632788  1
  Fe  Fe52  1  0.511595  0.563309  0.660938  1
  Fe  Fe53  1  0.831150  0.119682  0.632787  1
  Fe  Fe54  1  0.052113  0.563300  0.660937  1
  Fe  Fe55  1  0.410222  0.820028  0.648012  1
  Fe  Fe56  1  0.187197  0.373974  0.619996  1
  Fe  Fe57  1  0.359655  0.718883  0.700332  1
  Fe  Fe58  1  0.137913  0.275395  0.671549  1
  Fe  Fe59  1  0.733525  0.009881  0.687948  1
  Fe  Fe60  1  0.968370  0.461108  0.714440  1
  Fe  Fe61  1  0.276754  0.009865  0.687947  1
  Fe  Fe62  1  0.493137  0.461109  0.714439  1
  Fe  Fe63  1  0.853485  0.706568  0.702932  1
  Fe  Fe64  1  0.632979  0.265535  0.675695  1
  C  C65  1  0.832751  0.665032  0.290803  1
  C  C66  1  0.056980  0.113509  0.319664  1
  C  C67  1  0.278033  0.555614  0.347360  1
  C  C68  1  0.499691  0.998936  0.374936  1
  C  C69  1  0.722627  0.444810  0.402859  1
  C  C70  1  0.944584  0.888729  0.430609  1
  C  C71  1  0.166725  0.333014  0.458437  1
  C  C72  1  0.389012  0.777591  0.486261  1
  C  C73  1  0.611250  0.222072  0.514032  1
  C  C74  1  0.833450  0.666473  0.541803  1
  C  C75  1  0.055538  0.110653  0.569619  1
  C  C76  1  0.277919  0.555419  0.597652  1
  C  C77  1  0.500098  0.999781  0.625192  1
  C  C78  1  0.722200  0.443990  0.652570  1
  C  C79  1  0.944798  0.889190  0.680915  1
  C  C80  1  0.165481  0.330543  0.709235  1
