data_TiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   115.51
_cell_angle_beta   115.51
_cell_angle_gamma   97.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiC2
_chemical_formula_sum   'Ti2 C4'
_cell_volume   57.61
_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
  Ti  Ti4  1  0.0  0.0  0.19  1.0
  Ti  Ti5  1  0.0  0.0  0.4  1.0
  C  C0  1  0.47  0.8  0.0  1.0
  C  C1  1  0.8  0.47  0.79  1.0
  C  C2  1  0.74  0.47  0.0  1.0
  C  C3  1  0.53  0.8  0.79  1.0

data_TiC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   97.97
_cell_angle_beta   115.51
_cell_angle_gamma   115.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiC2
_chemical_formula_sum   'Ti2 C4'
_cell_volume   57.61
_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
  Ti  Ti0  1  0.19  0.0  0.0  1.0
  Ti  Ti1  1  0.4  0.0  0.0  1.0
  C  C2  1  -0.0  0.74  0.47  1.0
  C  C3  1  -0.0  0.47  0.8  1.0
  C  C4  1  0.79  0.53  0.8  1.0
  C  C5  1  0.79  0.8  0.47  1.0

Ti Ti C C C C