data_FeC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   5.3
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeC3
_chemical_formula_sum   'Fe4 C12'
_cell_volume   121.71
_cell_formula_units_Z   4
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  Fe12  1  0.08  0.97  0.31  1.0
  Fe  Fe13  1  0.16  0.32  0.69  1.0
  Fe  Fe14  1  0.67  0.97  0.07  1.0
  Fe  Fe15  1  0.75  0.32  0.44  1.0
  C  C0  1  0.48  0.97  0.37  1.0
  C  C1  1  0.77  0.32  0.75  1.0
  C  C2  1  0.06  0.97  0.01  1.0
  C  C3  1  0.35  0.32  0.39  1.0
  C  C4  1  0.16  0.71  0.9  1.0
  C  C5  1  0.26  0.59  0.52  1.0
  C  C6  1  0.57  0.24  0.23  1.0
  C  C7  1  0.67  0.06  0.86  1.0
  C  C8  1  0.67  0.59  0.86  1.0
  C  C9  1  0.57  0.71  0.23  1.0
  C  C10  1  0.26  0.06  0.52  1.0
  C  C11  1  0.16  0.24  0.9  1.0

data_FeC3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.75
_cell_length_b   4.83
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeC3
_chemical_formula_sum   'Fe4 C12'
_cell_volume   121.71
_cell_formula_units_Z   4
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  0.07  0.33  0.18  1.0
  Fe  Fe1  2  0.31  0.75  0.18  1.0
  C  C2  2  0.01  0.94  0.18  1.0
  C  C3  2  0.14  0.84  0.91  1.0
  C  C4  2  0.14  0.84  0.44  1.0
  C  C5  2  0.37  0.35  0.18  1.0
  C  C6  2  0.48  0.26  0.91  1.0
  C  C7  2  0.48  0.26  0.44  1.0

Fe Fe Fe Fe C C C C C C C C C C C C
Fe Fe Fe Fe C C C C C C C C C C C C 0 6 o o o 0 14 o + o 1 15 o o o 1 7 o o o 1 9 o o o 2 11 o + - 2 4 o o o 2 13 o o o 3 10 o o o 3 5 o o o 4 14 o + o 4 13 o o o 4 10 o + o 5 11 o o o 5 12 o o o 6 8 o o - 6 15 o + - 7 14 o o o 7 9 o o o 7 10 o o o 8 9 o o o 12 13 o o + 