data_TiSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   140.61
_cell_angle_beta   67.36
_cell_angle_gamma   127.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi3
_chemical_formula_sum   'Ti1 Si3'
_cell_volume   57.55
_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  Ti3  1  0.65  0.0  0.53  1.0
  Si  Si0  1  0.65  0.03  0.88  1.0
  Si  Si1  1  0.0  0.04  0.03  1.0
  Si  Si2  1  0.0  0.0  0.74  1.0

data_TiSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.3
_cell_length_c   4.88
_cell_angle_alpha   116.13
_cell_angle_beta   109.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi3
_chemical_formula_sum   'Ti1 Si3'
_cell_volume   57.55
_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  0.35  0.47  0.82  1.0
  Si  Si1  1  -0.0  0.26  0.26  1.0
  Si  Si2  1  0.04  0.01  0.01  1.0
  Si  Si3  1  0.38  0.15  0.5  1.0

Ti Si Si Si