data_ScTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.91
_cell_angle_alpha   103.19
_cell_angle_beta   103.19
_cell_angle_gamma   33.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Si
_chemical_formula_sum   'Sc1 Ti2 Si1'
_cell_volume   69.85
_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  0.44  0.0  0.5  1.0
  Ti  Ti2  1  0.48  0.0  0.75  1.0
  Ti  Ti3  1  0.01  0.0  0.09  1.0
  Si  Si1  1  0.68  0.0  0.59  1.0

data_ScTi2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.91
_cell_length_c   5.13
_cell_angle_alpha   103.19
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Si
_chemical_formula_sum   'Sc1 Ti2 Si1'
_cell_volume   69.85
_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  0.5  0.44  1.0
  Ti  Ti1  1  0.0  0.09  0.01  1.0
  Ti  Ti2  1  0.0  0.75  0.48  1.0
  Si  Si3  1  0.0  0.59  0.68  1.0

Sc Ti Ti Si