# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40538068
_cell_length_b   6.51578157
_cell_length_c   53.13919194
_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   1525.33384157
_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  0.086368  0.252259  0.343046  1
  Fe  Fe2  1  0.473324  0.752259  0.296844  1
  Fe  Fe3  1  0.587072  0.252259  0.330814  1
  Fe  Fe4  1  0.989712  0.752259  0.283832  1
  Fe  Fe5  1  0.272144  0.425039  0.300094  1
  Fe  Fe6  1  0.286521  0.578027  0.344137  1
  Fe  Fe7  1  0.766551  0.078752  0.283461  1
  Fe  Fe8  1  0.789955  0.924863  0.328527  1
  Fe  Fe9  1  0.789955  0.579655  0.328527  1
  Fe  Fe10  1  0.766551  0.425765  0.283461  1
  Fe  Fe11  1  0.286521  0.926490  0.344137  1
  Fe  Fe12  1  0.272144  0.079478  0.300094  1
  Fe  Fe13  1  0.085878  0.252259  0.433761  1
  Fe  Fe14  1  0.464042  0.752259  0.388005  1
  Fe  Fe15  1  0.586584  0.252259  0.421576  1
  Fe  Fe16  1  0.967197  0.752259  0.375762  1
  Fe  Fe17  1  0.266826  0.427339  0.390232  1
  Fe  Fe18  1  0.283151  0.577490  0.435394  1
  Fe  Fe19  1  0.767214  0.076988  0.374276  1
  Fe  Fe20  1  0.783968  0.926595  0.419610  1
  Fe  Fe21  1  0.783968  0.577922  0.419610  1
  Fe  Fe22  1  0.767214  0.427529  0.374276  1
  Fe  Fe23  1  0.283151  0.927028  0.435394  1
  Fe  Fe24  1  0.266826  0.077179  0.390232  1
  Fe  Fe25  1  0.084901  0.252259  0.524702  1
  Fe  Fe26  1  0.462615  0.752259  0.479084  1
  Fe  Fe27  1  0.585667  0.252259  0.512503  1
  Fe  Fe28  1  0.963381  0.752259  0.466885  1
  Fe  Fe29  1  0.265821  0.427022  0.481028  1
  Fe  Fe30  1  0.282137  0.577335  0.526401  1
  Fe  Fe31  1  0.766145  0.077335  0.465186  1
  Fe  Fe32  1  0.782461  0.927022  0.510559  1
  Fe  Fe33  1  0.782461  0.577496  0.510559  1
  Fe  Fe34  1  0.766145  0.427182  0.465186  1
  Fe  Fe35  1  0.282137  0.927182  0.526401  1
  Fe  Fe36  1  0.265821  0.077496  0.481028  1
  Fe  Fe37  1  0.081086  0.252259  0.615825  1
  Fe  Fe38  1  0.461699  0.752259  0.570011  1
  Fe  Fe39  1  0.584240  0.252259  0.603583  1
  Fe  Fe40  1  0.962405  0.752259  0.557826  1
  Fe  Fe41  1  0.264315  0.426595  0.571977  1
  Fe  Fe42  1  0.281068  0.576988  0.617311  1
  Fe  Fe43  1  0.765131  0.077490  0.556193  1
  Fe  Fe44  1  0.781457  0.927339  0.601355  1
  Fe  Fe45  1  0.781457  0.577179  0.601355  1
  Fe  Fe46  1  0.765131  0.427028  0.556193  1
  Fe  Fe47  1  0.281068  0.927529  0.617311  1
  Fe  Fe48  1  0.264315  0.077922  0.571977  1
  Fe  Fe49  1  0.058570  0.252259  0.707755  1
  Fe  Fe50  1  0.461211  0.752259  0.660773  1
  Fe  Fe51  1  0.574959  0.252259  0.694743  1
  Fe  Fe52  1  0.961915  0.752259  0.648541  1
  Fe  Fe53  1  0.258327  0.424863  0.663060  1
  Fe  Fe54  1  0.281731  0.578752  0.708126  1
  Fe  Fe55  1  0.761762  0.078027  0.647450  1
  Fe  Fe56  1  0.776138  0.925039  0.691493  1
  Fe  Fe57  1  0.776138  0.579478  0.691493  1
  Fe  Fe58  1  0.761762  0.426490  0.647450  1
  Fe  Fe59  1  0.281731  0.925765  0.708126  1
  Fe  Fe60  1  0.258327  0.079655  0.663060  1
  C  C61  1  0.935762  0.252259  0.309121  1
  C  C62  1  0.617529  0.752259  0.354154  1
  C  C63  1  0.432512  0.252259  0.273958  1
  C  C64  1  0.122025  0.752259  0.318308  1
  C  C65  1  0.935044  0.252259  0.399837  1
  C  C66  1  0.614489  0.752259  0.445191  1
  C  C67  1  0.435525  0.252259  0.364701  1
  C  C68  1  0.115629  0.752259  0.409766  1
  C  C69  1  0.934241  0.252259  0.490770  1
  C  C70  1  0.613612  0.752259  0.536123  1
  C  C71  1  0.434671  0.252259  0.455464  1
  C  C72  1  0.114042  0.752259  0.500817  1
  C  C73  1  0.932654  0.252259  0.581821  1
  C  C74  1  0.612757  0.752259  0.626886  1
  C  C75  1  0.433794  0.252259  0.546397  1
  C  C76  1  0.113239  0.752259  0.591750  1
  C  C77  1  0.926258  0.252259  0.673279  1
  C  C78  1  0.615770  0.752259  0.717629  1
  C  C79  1  0.430753  0.252259  0.637433  1
  C  C80  1  0.112520  0.752259  0.682466  1
