data_ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi
_chemical_formula_sum   'Sc2 Ti2'
_cell_volume   81.85
_cell_formula_units_Z   2
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  0.54  0.31  0.53  1.0
  Sc  Sc1  1  0.54  0.69  0.18  1.0
  Ti  Ti2  1  0.54  0.4  0.53  1.0
  Ti  Ti3  1  0.54  0.6  0.18  1.0

data_ScTi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.08
_cell_length_b   4.71
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   105.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScTi
_chemical_formula_sum   'Sc2 Ti2'
_cell_volume   81.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.31  0.32  0.31  1.0
  Ti  Ti1  2  0.4  0.32  0.4  1.0

Sc Sc Ti Ti
Sc Sc Ti Ti 0 2 o o o 1 3 o o o 