# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83231894
_cell_length_b   6.52074390
_cell_length_c   48.45479125
_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   1526.82569907
_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  0.178045  0.751877  0.382608  1
  Fe  Fe2  1  0.668110  0.251877  0.346917  1
  Fe  Fe3  1  0.307524  0.751877  0.336468  1
  Fe  Fe4  1  0.851687  0.251877  0.299800  1
  Fe  Fe5  1  0.655410  0.576456  0.365976  1
  Fe  Fe6  1  0.156263  0.426277  0.364489  1
  Fe  Fe7  1  0.833121  0.928235  0.321015  1
  Fe  Fe8  1  0.322380  0.073608  0.319074  1
  Fe  Fe9  1  0.322380  0.430145  0.319074  1
  Fe  Fe10  1  0.833121  0.575518  0.321015  1
  Fe  Fe11  1  0.156263  0.077476  0.364489  1
  Fe  Fe12  1  0.655410  0.927298  0.365976  1
  Fe  Fe13  1  0.178701  0.751877  0.473238  1
  Fe  Fe14  1  0.678246  0.251877  0.438807  1
  Fe  Fe15  1  0.312454  0.751877  0.427825  1
  Fe  Fe16  1  0.811847  0.251877  0.393445  1
  Fe  Fe17  1  0.658451  0.576874  0.456855  1
  Fe  Fe18  1  0.158760  0.426782  0.455209  1
  Fe  Fe19  1  0.831686  0.927282  0.411528  1
  Fe  Fe20  1  0.332636  0.077926  0.409634  1
  Fe  Fe21  1  0.332636  0.425827  0.409634  1
  Fe  Fe22  1  0.831686  0.576471  0.411528  1
  Fe  Fe23  1  0.158760  0.076972  0.455209  1
  Fe  Fe24  1  0.658451  0.926880  0.456855  1
  Fe  Fe25  1  0.178651  0.751877  0.564088  1
  Fe  Fe26  1  0.678687  0.251877  0.529722  1
  Fe  Fe27  1  0.312596  0.751877  0.518655  1
  Fe  Fe28  1  0.812631  0.251877  0.484290  1
  Fe  Fe29  1  0.658600  0.577024  0.547720  1
  Fe  Fe30  1  0.158614  0.426830  0.546096  1
  Fe  Fe31  1  0.832669  0.926830  0.502282  1
  Fe  Fe32  1  0.332683  0.077024  0.500658  1
  Fe  Fe33  1  0.332683  0.426730  0.500658  1
  Fe  Fe34  1  0.832669  0.576923  0.502282  1
  Fe  Fe35  1  0.158614  0.076923  0.546096  1
  Fe  Fe36  1  0.658600  0.926730  0.547720  1
  Fe  Fe37  1  0.179435  0.751877  0.654932  1
  Fe  Fe38  1  0.678829  0.251877  0.620553  1
  Fe  Fe39  1  0.313037  0.751877  0.609571  1
  Fe  Fe40  1  0.812581  0.251877  0.575139  1
  Fe  Fe41  1  0.658647  0.577926  0.638744  1
  Fe  Fe42  1  0.159596  0.427282  0.636850  1
  Fe  Fe43  1  0.832522  0.926782  0.593169  1
  Fe  Fe44  1  0.332831  0.076874  0.591523  1
  Fe  Fe45  1  0.332831  0.426880  0.591523  1
  Fe  Fe46  1  0.832522  0.576972  0.593169  1
  Fe  Fe47  1  0.159596  0.076471  0.636850  1
  Fe  Fe48  1  0.658647  0.925827  0.638744  1
  Fe  Fe49  1  0.139595  0.751877  0.748578  1
  Fe  Fe50  1  0.683759  0.251877  0.711909  1
  Fe  Fe51  1  0.323173  0.751877  0.701461  1
  Fe  Fe52  1  0.813238  0.251877  0.665770  1
  Fe  Fe53  1  0.668902  0.573608  0.729303  1
  Fe  Fe54  1  0.158161  0.428235  0.727363  1
  Fe  Fe55  1  0.835020  0.926277  0.683888  1
  Fe  Fe56  1  0.335873  0.076456  0.682401  1
  Fe  Fe57  1  0.335873  0.427298  0.682401  1
  Fe  Fe58  1  0.835020  0.577476  0.683888  1
  Fe  Fe59  1  0.158161  0.075518  0.727363  1
  Fe  Fe60  1  0.668902  0.930145  0.729303  1
  C  C61  1  0.555219  0.751877  0.305468  1
  C  C62  1  0.045512  0.251877  0.334449  1
  C  C63  1  0.937777  0.751877  0.351034  1
  C  C64  1  0.439966  0.251877  0.379416  1
  C  C65  1  0.551605  0.751877  0.396149  1
  C  C66  1  0.051341  0.251877  0.425102  1
  C  C67  1  0.939505  0.751877  0.441567  1
  C  C68  1  0.439737  0.251877  0.470532  1
  C  C69  1  0.551667  0.751877  0.486974  1
  C  C70  1  0.051627  0.251877  0.515978  1
  C  C71  1  0.939655  0.751877  0.532400  1
  C  C72  1  0.439615  0.251877  0.561404  1
  C  C73  1  0.551546  0.751877  0.577846  1
  C  C74  1  0.051778  0.251877  0.606811  1
  C  C75  1  0.939942  0.751877  0.623276  1
  C  C76  1  0.439678  0.251877  0.652229  1
  C  C77  1  0.551317  0.751877  0.668962  1
  C  C78  1  0.053506  0.251877  0.697344  1
  C  C79  1  0.945771  0.751877  0.713929  1
  C  C80  1  0.436063  0.251877  0.742910  1
