data_TiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.74
_cell_length_b   12.74
_cell_length_c   12.74
_cell_angle_alpha   167.42
_cell_angle_beta   167.42
_cell_angle_gamma   17.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiC2
_chemical_formula_sum   'Ti4 C8'
_cell_volume   98.08
_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
  Ti  Ti8  1  0.0  0.4  0.97  1.0
  Ti  Ti9  1  0.0  0.4  0.61  1.0
  Ti  Ti10  1  0.0  0.0  0.68  1.0
  Ti  Ti11  1  0.0  0.0  0.49  1.0
  C  C0  1  0.0  0.4  0.58  1.0
  C  C1  1  0.0  0.4  0.01  1.0
  C  C2  1  0.0  0.0  0.29  1.0
  C  C3  1  0.0  0.0  0.88  1.0
  C  C4  1  0.4  0.0  0.54  1.0
  C  C5  1  0.4  0.0  0.05  1.0
  C  C6  1  0.0  0.0  0.83  1.0
  C  C7  1  0.0  0.0  0.34  1.0

data_TiC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   12.74
_cell_angle_alpha   96.29
_cell_angle_beta   96.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiC2
_chemical_formula_sum   'Ti4 C8'
_cell_volume   98.08
_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
  Ti  Ti0  1  0.22  0.61  0.22  1.0
  Ti  Ti1  1  0.49  0.49  0.49  1.0
  Ti  Ti2  1  0.58  0.97  0.58  1.0
  Ti  Ti3  1  0.68  0.68  0.68  1.0
  C  C4  1  0.05  0.65  0.65  1.0
  C  C5  1  0.18  0.58  0.18  1.0
  C  C6  1  0.29  0.29  0.29  1.0
  C  C7  1  0.34  0.34  0.34  1.0
  C  C8  1  0.54  0.14  0.14  1.0
  C  C9  1  0.61  0.01  0.61  1.0
  C  C10  1  0.83  0.83  0.83  1.0
  C  C11  1  0.88  0.88  0.88  1.0

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