data_TiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   5.24
_cell_angle_alpha   112.02
_cell_angle_beta   112.02
_cell_angle_gamma   43.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiC
_chemical_formula_sum   'Ti3 C3'
_cell_volume   59.68
_cell_formula_units_Z   3
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  Ti3  1  0.55  0.0  0.68  1.0
  Ti  Ti4  1  0.21  0.0  0.35  1.0
  Ti  Ti5  1  0.05  0.0  0.97  1.0
  C  C0  1  0.76  0.0  0.91  1.0
  C  C1  1  0.73  0.0  0.05  1.0
  C  C2  1  0.87  0.0  0.63  1.0

data_TiC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.27
_cell_length_c   5.24
_cell_angle_alpha   112.02
_cell_angle_beta   90.0
_cell_angle_gamma   111.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiC
_chemical_formula_sum   'Ti3 C3'
_cell_volume   59.68
_cell_formula_units_Z   3
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  0.45  0.32  1.0
  Ti  Ti1  1  0.0  0.79  0.65  1.0
  Ti  Ti2  1  0.0  0.95  0.03  1.0
  C  C3  1  0.0  0.13  0.37  1.0
  C  C4  1  0.0  0.24  0.09  1.0
  C  C5  1  0.0  0.27  0.95  1.0

Ti Ti Ti C C C
Ti Ti Ti C C C 0 5 o o o 0 3 o o o 0 1 o o o 1 2 o o - 1 4 - o o 2 3 - o o 2 5 - o o 3 4 o o + 3 5 o o o 