data_Ti8C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   60.46
_cell_angle_beta   60.46
_cell_angle_gamma   60.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti8C5
_chemical_formula_sum   'Ti8 C5'
_cell_volume   161.91
_cell_formula_units_Z   1
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
  Ti  Ti5  1  0.42  0.09  0.58  1.0
  Ti  Ti6  1  0.0  0.82  0.58  1.0
  Ti  Ti7  1  0.58  0.09  0.58  1.0
  Ti  Ti8  1  0.58  0.91  0.3  1.0
  Ti  Ti9  1  0.0  0.18  0.3  1.0
  Ti  Ti10  1  0.42  0.91  0.3  1.0
  Ti  Ti11  1  0.0  0.0  0.21  1.0
  Ti  Ti12  1  0.0  0.0  0.67  1.0
  C  C0  1  0.53  0.89  0.48  1.0
  C  C1  1  0.0  0.23  0.48  1.0
  C  C2  1  0.47  0.89  0.48  1.0
  C  C3  1  0.0  0.0  0.0  1.0
  C  C4  1  0.0  0.0  0.44  1.0

data_Ti8C5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   60.46
_cell_angle_beta   60.46
_cell_angle_gamma   60.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti8C5
_chemical_formula_sum   'Ti8 C5'
_cell_volume   161.91
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.0  0.0  0.33  1.0
  Ti  Ti1  1  0.0  0.0  0.79  1.0
  Ti  Ti2  1  0.09  0.42  0.7  1.0
  Ti  Ti3  1  0.09  0.58  0.7  1.0
  Ti  Ti4  1  0.18  0.0  0.42  1.0
  Ti  Ti5  1  0.82  0.0  0.7  1.0
  Ti  Ti6  1  0.91  0.42  0.42  1.0
  Ti  Ti7  1  0.91  0.58  0.42  1.0
  C  C8  1  0.0  0.0  0.0  1.0
  C  C9  1  0.0  0.0  0.56  1.0
  C  C10  1  0.11  0.47  0.52  1.0
  C  C11  1  0.11  0.53  0.52  1.0
  C  C12  1  0.77  0.0  0.52  1.0

Ti Ti Ti Ti Ti Ti Ti Ti C C C C C
Ti Ti Ti Ti Ti Ti Ti Ti C C C C C 0 2 o o o 1 12 o + o 1 7 o + o 3 10 o o o 3 8 o o o 3 5 o o o 4 12 o o o 4 6 o o o 4 9 o o o 6 11 o o o 6 12 o o o 7 12 o o o 7 9 o o o 8 10 o o o 9 12 o o o 