data_LiSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.43
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ti
_chemical_formula_sum   'Li1 Sc2 Ti1'
_cell_volume   84.94
_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  0.0  0.55  1.0
  Sc  Sc1  1  0.57  0.22  0.07  1.0
  Sc  Sc2  1  0.0  0.0  0.68  1.0
  Ti  Ti3  1  0.57  0.22  0.97  1.0

data_LiSc2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.43
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ti
_chemical_formula_sum   'Li1 Sc2 Ti1'
_cell_volume   84.94
_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  0.0  0.55  1.0
  Sc  Sc1  1  0.0  0.0  0.68  1.0
  Sc  Sc2  1  0.57  0.22  0.07  1.0
  Ti  Ti3  1  0.57  0.22  0.97  1.0

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