data_TiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   156.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2
_chemical_formula_sum   'Ti2 Si4'
_cell_volume   90.92
_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  0.42  0.82  0.58  1.0
  Ti  Ti5  1  0.42  0.18  0.19  1.0
  Si  Si0  1  0.42  0.33  0.58  1.0
  Si  Si1  1  0.42  0.85  0.58  1.0
  Si  Si2  1  0.42  0.15  0.19  1.0
  Si  Si3  1  0.42  0.67  0.19  1.0

data_TiSi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.83
_cell_length_b   4.77
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   101.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiSi2
_chemical_formula_sum   'Ti2 Si4'
_cell_volume   90.92
_cell_formula_units_Z   2
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
  Ti  Ti0  2  0.18  0.69  0.68  1.0
  Si  Si1  2  0.15  0.69  0.65  1.0
  Si  Si2  2  0.33  0.31  0.83  1.0

Ti Ti Si Si Si Si