data_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   2.65
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   101.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe8 C2'
_cell_volume   99.25
_cell_formula_units_Z   2
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  0.41  0.99  0.12  1.0
  Fe  Fe1  1  0.37  0.66  0.11  1.0
  Fe  Fe2  1  0.4  0.99  0.9  1.0
  Fe  Fe3  1  0.38  0.66  0.33  1.0
  Fe  Fe4  1  0.75  0.66  0.83  1.0
  Fe  Fe5  1  0.03  0.99  0.4  1.0
  Fe  Fe6  1  0.48  0.66  0.98  1.0
  Fe  Fe7  1  0.3  0.99  0.25  1.0
  C  C8  1  0.96  0.66  0.54  1.0
  C  C9  1  0.81  0.99  0.69  1.0

data_Fe4C
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.65
_cell_length_b   6.01
_cell_length_c   6.35
_cell_angle_alpha   101.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe8 C2'
_cell_volume   99.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.16  0.51  0.28  1.0
  Fe  Fe1  2  0.16  0.52  0.51  1.0
  Fe  Fe2  2  0.16  0.14  0.79  1.0
  Fe  Fe3  2  0.16  0.41  0.64  1.0
  C  C4  2  0.16  0.92  0.08  1.0

Fe Fe Fe Fe Fe Fe Fe Fe C C
Fe Fe Fe Fe Fe Fe Fe Fe C C 0 1 o o o 0 7 o o o 1 6 o o - 2 6 o o o 3 7 o o o 4 9 o o o 5 8 - o o 