# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39978079
_cell_length_b   8.08669415
_cell_length_c   50.69215116
_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   'Fe72 C24'
_cell_volume   1803.61059732
_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  0.094992  0.014609  0.268551  1
  Fe  Fe2  1  0.454625  0.514609  0.268551  1
  Fe  Fe3  1  0.587085  0.720867  0.337089  1
  Fe  Fe4  1  0.962531  0.220867  0.337089  1
  Fe  Fe5  1  0.268565  0.958437  0.323853  1
  Fe  Fe6  1  0.282120  0.229870  0.297613  1
  Fe  Fe7  1  0.766364  0.788236  0.284075  1
  Fe  Fe8  1  0.778224  0.520878  0.310022  1
  Fe  Fe9  1  0.783253  0.288236  0.284075  1
  Fe  Fe10  1  0.771392  0.020878  0.310022  1
  Fe  Fe11  1  0.281052  0.458437  0.323853  1
  Fe  Fe12  1  0.267497  0.729870  0.297613  1
  Fe  Fe13  1  0.085919  0.674401  0.347428  1
  Fe  Fe14  1  0.463698  0.174401  0.347428  1
  Fe  Fe15  1  0.585772  0.364620  0.413763  1
  Fe  Fe16  1  0.963845  0.864620  0.413763  1
  Fe  Fe17  1  0.267364  0.601515  0.400596  1
  Fe  Fe18  1  0.282965  0.875266  0.373963  1
  Fe  Fe19  1  0.767572  0.437442  0.360613  1
  Fe  Fe20  1  0.783265  0.163284  0.387261  1
  Fe  Fe21  1  0.782045  0.937442  0.360613  1
  Fe  Fe22  1  0.766352  0.663284  0.387261  1
  Fe  Fe23  1  0.282253  0.101515  0.400596  1
  Fe  Fe24  1  0.266652  0.375266  0.373963  1
  Fe  Fe25  1  0.085807  0.317438  0.424145  1
  Fe  Fe26  1  0.463810  0.817438  0.424145  1
  Fe  Fe27  1  0.585795  0.007948  0.490471  1
  Fe  Fe28  1  0.963821  0.507948  0.490471  1
  Fe  Fe29  1  0.267425  0.244742  0.477298  1
  Fe  Fe30  1  0.282888  0.518742  0.450644  1
  Fe  Fe31  1  0.767422  0.080621  0.437321  1
  Fe  Fe32  1  0.782903  0.806600  0.463974  1
  Fe  Fe33  1  0.782195  0.580621  0.437321  1
  Fe  Fe34  1  0.766714  0.306600  0.463974  1
  Fe  Fe35  1  0.282192  0.744742  0.477298  1
  Fe  Fe36  1  0.266729  0.018742  0.450644  1
  Fe  Fe37  1  0.085795  0.960666  0.500848  1
  Fe  Fe38  1  0.463821  0.460666  0.500848  1
  Fe  Fe39  1  0.585807  0.651177  0.567175  1
  Fe  Fe40  1  0.963810  0.151177  0.567175  1
  Fe  Fe41  1  0.267422  0.887993  0.553999  1
  Fe  Fe42  1  0.282903  0.162014  0.527346  1
  Fe  Fe43  1  0.767425  0.723873  0.514022  1
  Fe  Fe44  1  0.782888  0.449872  0.540675  1
  Fe  Fe45  1  0.782192  0.223873  0.514022  1
  Fe  Fe46  1  0.766729  0.949872  0.540675  1
  Fe  Fe47  1  0.282195  0.387993  0.553999  1
  Fe  Fe48  1  0.266714  0.662014  0.527346  1
  Fe  Fe49  1  0.085772  0.603994  0.577557  1
  Fe  Fe50  1  0.463845  0.103994  0.577557  1
  Fe  Fe51  1  0.585919  0.294213  0.643891  1
  Fe  Fe52  1  0.963698  0.794213  0.643891  1
  Fe  Fe53  1  0.267572  0.531172  0.630707  1
  Fe  Fe54  1  0.283265  0.805331  0.604058  1
  Fe  Fe55  1  0.767364  0.367100  0.590724  1
  Fe  Fe56  1  0.782965  0.093348  0.617356  1
  Fe  Fe57  1  0.782253  0.867100  0.590724  1
  Fe  Fe58  1  0.766652  0.593348  0.617356  1
  Fe  Fe59  1  0.282045  0.031172  0.630707  1
  Fe  Fe60  1  0.266352  0.305331  0.604058  1
  Fe  Fe61  1  0.087085  0.247748  0.654230  1
  Fe  Fe62  1  0.462531  0.747748  0.654230  1
  Fe  Fe63  1  0.594992  0.954006  0.722769  1
  Fe  Fe64  1  0.954625  0.454006  0.722769  1
  Fe  Fe65  1  0.266364  0.180378  0.707244  1
  Fe  Fe66  1  0.278224  0.447736  0.681297  1
  Fe  Fe67  1  0.768565  0.010177  0.667466  1
  Fe  Fe68  1  0.782120  0.738744  0.693707  1
  Fe  Fe69  1  0.781052  0.510177  0.667466  1
  Fe  Fe70  1  0.767497  0.238744  0.693707  1
  Fe  Fe71  1  0.283253  0.680378  0.707244  1
  Fe  Fe72  1  0.271392  0.947736  0.681297  1
  C  C73  1  0.935374  0.807711  0.318903  1
  C  C74  1  0.614243  0.307711  0.318903  1
  C  C75  1  0.437774  0.942092  0.288989  1
  C  C76  1  0.111843  0.442092  0.288989  1
  C  C77  1  0.935036  0.450317  0.395579  1
  C  C78  1  0.614581  0.950317  0.395579  1
  C  C79  1  0.434775  0.588334  0.365630  1
  C  C80  1  0.114842  0.088334  0.365630  1
  C  C81  1  0.935092  0.093546  0.472280  1
  C  C82  1  0.614524  0.593546  0.472280  1
  C  C83  1  0.435069  0.231806  0.442338  1
  C  C84  1  0.114548  0.731806  0.442338  1
  C  C85  1  0.935069  0.736809  0.548982  1
  C  C86  1  0.614548  0.236809  0.548982  1
  C  C87  1  0.435092  0.875069  0.519039  1
  C  C88  1  0.114524  0.375069  0.519039  1
  C  C89  1  0.934775  0.380280  0.625690  1
  C  C90  1  0.614842  0.880280  0.625690  1
  C  C91  1  0.435036  0.518297  0.595740  1
  C  C92  1  0.114581  0.018297  0.595740  1
  C  C93  1  0.937774  0.026522  0.702331  1
  C  C94  1  0.611843  0.526522  0.702331  1
  C  C95  1  0.435374  0.160904  0.672417  1
  C  C96  1  0.114243  0.660904  0.672417  1
