data_YTiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   3.07
_cell_angle_alpha   92.35
_cell_angle_beta   92.35
_cell_angle_gamma   106.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiSi2
_chemical_formula_sum   'Y1 Ti1 Si2'
_cell_volume   72.36
_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
  Y  Y3  1  0.97  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Si  Si0  1  0.38  0.01  0.53  1.0
  Si  Si1  1  0.38  0.99  0.53  1.0

data_YTiSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   106.4
_cell_angle_beta   92.35
_cell_angle_gamma   92.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiSi2
_chemical_formula_sum   'Y1 Ti1 Si2'
_cell_volume   72.36
_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
  Y  Y0  1  0.0  0.97  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.53  0.38  0.01  1.0
  Si  Si3  1  0.53  0.38  0.99  1.0

Y Ti Si Si