# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68513038
_cell_length_b   7.00055844
_cell_length_c   51.67157759
_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   'Fe60 C20'
_cell_volume   1694.75173948
_cell_formula_units_Z   20
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  0.175117  0.895290  0.268217  1
  Fe  Fe2  1  0.680679  0.577794  0.345622  1
  Fe  Fe3  1  0.400528  0.401300  0.319629  1
  Fe  Fe4  1  0.418615  0.230609  0.273845  1
  Fe  Fe5  1  0.703379  0.895423  0.339627  1
  Fe  Fe6  1  0.212474  0.576347  0.275068  1
  Fe  Fe7  1  0.953212  0.237291  0.341463  1
  Fe  Fe8  1  0.926857  0.387311  0.300573  1
  Fe  Fe9  1  0.423056  0.078951  0.314188  1
  Fe  Fe10  1  0.664810  0.729486  0.293919  1
  Fe  Fe11  1  0.895277  0.070608  0.294592  1
  Fe  Fe12  1  0.161430  0.736817  0.318113  1
  Fe  Fe13  1  0.182929  0.889032  0.359527  1
  Fe  Fe14  1  0.682712  0.577630  0.436745  1
  Fe  Fe15  1  0.402064  0.397397  0.410892  1
  Fe  Fe16  1  0.451131  0.229057  0.363499  1
  Fe  Fe17  1  0.707733  0.896626  0.430718  1
  Fe  Fe18  1  0.207306  0.570481  0.365593  1
  Fe  Fe19  1  0.951686  0.237141  0.432581  1
  Fe  Fe20  1  0.926443  0.388752  0.391332  1
  Fe  Fe21  1  0.426980  0.077999  0.404922  1
  Fe  Fe22  1  0.658553  0.728949  0.386967  1
  Fe  Fe23  1  0.902350  0.070026  0.385270  1
  Fe  Fe24  1  0.159169  0.737125  0.409175  1
  Fe  Fe25  1  0.183113  0.888676  0.450440  1
  Fe  Fe26  1  0.683113  0.577726  0.527758  1
  Fe  Fe27  1  0.402332  0.396904  0.501954  1
  Fe  Fe28  1  0.451684  0.229212  0.454611  1
  Fe  Fe29  1  0.707752  0.896667  0.521700  1
  Fe  Fe30  1  0.207752  0.569735  0.456498  1
  Fe  Fe31  1  0.951684  0.237190  0.523587  1
  Fe  Fe32  1  0.927050  0.388620  0.482301  1
  Fe  Fe33  1  0.427050  0.077782  0.495897  1
  Fe  Fe34  1  0.658952  0.729206  0.478039  1
  Fe  Fe35  1  0.902332  0.069498  0.476244  1
  Fe  Fe36  1  0.158952  0.737196  0.500159  1
  Fe  Fe37  1  0.182712  0.888772  0.541453  1
  Fe  Fe38  1  0.682929  0.577370  0.618671  1
  Fe  Fe39  1  0.402350  0.396376  0.592928  1
  Fe  Fe40  1  0.451686  0.229260  0.545616  1
  Fe  Fe41  1  0.707306  0.895921  0.612605  1
  Fe  Fe42  1  0.207733  0.569776  0.547480  1
  Fe  Fe43  1  0.951131  0.237345  0.614699  1
  Fe  Fe44  1  0.926980  0.388403  0.573276  1
  Fe  Fe45  1  0.426443  0.077649  0.586866  1
  Fe  Fe46  1  0.659169  0.729277  0.569023  1
  Fe  Fe47  1  0.902064  0.069005  0.567306  1
  Fe  Fe48  1  0.158553  0.737453  0.591231  1
  Fe  Fe49  1  0.180679  0.888608  0.632575  1
  Fe  Fe50  1  0.675117  0.571112  0.709981  1
  Fe  Fe51  1  0.395277  0.395794  0.683606  1
  Fe  Fe52  1  0.453212  0.229111  0.636735  1
  Fe  Fe53  1  0.712474  0.890055  0.703130  1
  Fe  Fe54  1  0.203379  0.570979  0.638571  1
  Fe  Fe55  1  0.918615  0.235793  0.704353  1
  Fe  Fe56  1  0.923056  0.387451  0.664010  1
  Fe  Fe57  1  0.426857  0.079091  0.677624  1
  Fe  Fe58  1  0.661430  0.729585  0.660085  1
  Fe  Fe59  1  0.900528  0.065102  0.658569  1
  Fe  Fe60  1  0.164810  0.736916  0.684279  1
  C  C61  1  0.059875  -0.005509  0.327053  1
  C  C62  1  0.539532  0.974292  0.281463  1
  C  C63  1  0.566387  0.468104  0.286829  1
  C  C64  1  1.045099  0.497326  0.332903  1
  C  C65  1  0.063361  -0.003961  0.417977  1
  C  C66  1  0.547039  0.970479  0.372477  1
  C  C67  1  0.563144  0.470019  0.378129  1
  C  C68  1  1.046652  0.496183  0.423777  1
  C  C69  1  0.063417  -0.003873  0.508974  1
  C  C70  1  0.546844  0.970255  0.463445  1
  C  C71  1  0.563417  0.470275  0.469224  1
  C  C72  1  1.046844  0.496147  0.514753  1
  C  C73  1  0.063144  -0.003617  0.600068  1
  C  C74  1  0.546652  0.970219  0.554421  1
  C  C75  1  0.563361  0.470363  0.560221  1
  C  C76  1  1.047039  0.495923  0.605721  1
  C  C77  1  0.066387  -0.001702  0.691369  1
  C  C78  1  0.545099  0.969076  0.645295  1
  C  C79  1  0.559875  0.471911  0.651145  1
  C  C80  1  1.039532  0.492110  0.696735  1
