data_ScTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   134.9
_cell_angle_beta   134.9
_cell_angle_gamma   65.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Si
_chemical_formula_sum   'Sc1 Ti2 Si1'
_cell_volume   67.54
_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
  Sc  Sc0  1  0.0  0.98  0.16  1.0
  Ti  Ti2  1  0.98  0.0  0.16  1.0
  Ti  Ti3  1  0.0  0.0  0.33  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_ScTi2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.15
_cell_angle_alpha   112.55
_cell_angle_beta   112.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Si
_chemical_formula_sum   'Sc1 Ti2 Si1'
_cell_volume   67.54
_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
  Sc  Sc0  1  0.81  0.98  0.81  1.0
  Ti  Ti1  1  0.67  0.0  0.67  1.0
  Ti  Ti2  1  0.84  0.0  0.81  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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