data_LiScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.35
_cell_angle_alpha   101.94
_cell_angle_beta   101.94
_cell_angle_gamma   34.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScTi2
_chemical_formula_sum   'Li1 Sc1 Ti2'
_cell_volume   74.68
_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
  Li  Li0  1  0.32  0.0  0.57  1.0
  Sc  Sc1  1  0.96  0.0  0.38  1.0
  Ti  Ti2  1  0.45  0.0  0.96  1.0
  Ti  Ti3  1  0.48  0.0  0.15  1.0

data_LiScTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.04
_cell_length_c   5.35
_cell_angle_alpha   101.94
_cell_angle_beta   90.0
_cell_angle_gamma   107.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScTi2
_chemical_formula_sum   'Li1 Sc1 Ti2'
_cell_volume   74.68
_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
  Li  Li0  1  0.0  0.68  0.43  1.0
  Sc  Sc1  1  0.0  0.04  0.62  1.0
  Ti  Ti2  1  0.0  0.52  0.85  1.0
  Ti  Ti3  1  0.0  0.55  0.04  1.0

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