data_LiSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   128.21
_cell_angle_beta   128.21
_cell_angle_gamma   76.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ti
_chemical_formula_sum   'Li1 Sc2 Ti1'
_cell_volume   84.76
_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  0.0  1.0
  Sc  Sc1  1  0.27  0.0  0.05  1.0
  Sc  Sc2  1  0.0  0.27  0.05  1.0
  Ti  Ti3  1  0.0  0.0  0.1  1.0

data_LiSc2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   128.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSc2Ti
_chemical_formula_sum   'Li2 Sc4 Ti2'
_cell_volume   169.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  4  0.36  0.36  0.77  1.0
  Ti  Ti2  2  0.0  0.0  0.1  1.0

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