data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe18 C6'
_cell_volume   241.77
_cell_formula_units_Z   6
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  Fe6  1  0.0  0.12  0.04  1.0
  Fe  Fe7  1  0.83  0.09  0.04  1.0
  Fe  Fe8  1  0.17  0.09  0.04  1.0
  Fe  Fe9  1  0.4  0.03  0.11  1.0
  Fe  Fe10  1  0.57  0.06  0.11  1.0
  Fe  Fe11  1  0.22  0.06  0.11  1.0
  Fe  Fe12  1  0.4  0.77  0.04  1.0
  Fe  Fe13  1  0.2  0.69  0.04  1.0
  Fe  Fe14  1  0.6  0.69  0.04  1.0
  Fe  Fe15  1  0.4  0.77  0.03  1.0
  Fe  Fe16  1  0.2  0.69  0.03  1.0
  Fe  Fe17  1  0.6  0.69  0.03  1.0
  Fe  Fe18  1  0.0  0.38  0.1  1.0
  Fe  Fe19  1  0.2  0.46  0.1  1.0
  Fe  Fe20  1  0.8  0.46  0.1  1.0
  Fe  Fe21  1  0.0  0.38  0.11  1.0
  Fe  Fe22  1  0.2  0.46  0.11  1.0
  Fe  Fe23  1  0.8  0.46  0.11  1.0
  C  C0  1  0.0  0.0  0.04  1.0
  C  C1  1  0.0  0.0  0.11  1.0
  C  C2  1  0.4  0.38  0.76  1.0
  C  C3  1  0.4  0.38  0.45  1.0
  C  C4  1  0.0  0.77  0.69  1.0
  C  C5  1  0.0  0.77  0.38  1.0

data_Fe3C
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe18 C6'
_cell_volume   241.77
_cell_formula_units_Z   6
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  Fe0  1  0.0  0.12  0.04  1.0
  Fe  Fe1  1  0.0  0.38  0.1  1.0
  Fe  Fe2  1  0.0  0.38  0.11  1.0
  Fe  Fe3  1  0.17  0.09  0.04  1.0
  Fe  Fe4  1  0.2  0.69  0.03  1.0
  Fe  Fe5  1  0.2  0.69  0.04  1.0
  Fe  Fe6  1  0.2  0.46  0.1  1.0
  Fe  Fe7  1  0.2  0.46  0.11  1.0
  Fe  Fe8  1  0.22  0.06  0.11  1.0
  Fe  Fe9  1  0.4  0.03  0.11  1.0
  Fe  Fe10  1  0.4  0.77  0.03  1.0
  Fe  Fe11  1  0.4  0.77  0.04  1.0
  Fe  Fe12  1  0.57  0.06  0.11  1.0
  Fe  Fe13  1  0.6  0.69  0.03  1.0
  Fe  Fe14  1  0.6  0.69  0.04  1.0
  Fe  Fe15  1  0.8  0.46  0.1  1.0
  Fe  Fe16  1  0.8  0.46  0.11  1.0
  Fe  Fe17  1  0.83  0.09  0.04  1.0
  C  C18  1  0.0  0.0  0.04  1.0
  C  C19  1  0.0  0.0  0.11  1.0
  C  C20  1  0.0  0.77  0.38  1.0
  C  C21  1  0.0  0.77  0.69  1.0
  C  C22  1  0.4  0.38  0.45  1.0
  C  C23  1  0.4  0.38  0.76  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C C C C C C