data_SrTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.56
_cell_angle_alpha   104.36
_cell_angle_beta   104.36
_cell_angle_gamma   32.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Si
_chemical_formula_sum   'Sr1 Ti2 Si1'
_cell_volume   87.05
_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
  Sr  Sr1  1  0.54  0.0  0.68  1.0
  Ti  Ti2  1  0.19  0.0  0.89  1.0
  Ti  Ti3  1  0.88  0.0  0.48  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_SrTi2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.48
_cell_length_c   5.56
_cell_angle_alpha   104.36
_cell_angle_beta   90.0
_cell_angle_gamma   106.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Si
_chemical_formula_sum   'Sr1 Ti2 Si1'
_cell_volume   87.05
_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
  Sr  Sr0  1  0.0  0.46  0.32  1.0
  Ti  Ti1  1  0.0  0.12  0.52  1.0
  Ti  Ti2  1  0.0  0.81  0.11  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Sr Ti Ti Si
Sr Ti Ti Si 0 1 o o o 0 2 o o o 0 3 + o + 1 3 o o + 1 2 - o o 2 2 + - o 2 3 + o o 2 3 + o + 