data_LiSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.56
_cell_length_b   10.56
_cell_length_c   10.56
_cell_angle_alpha   16.9
_cell_angle_beta   16.9
_cell_angle_gamma   16.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ti
_chemical_formula_sum   'Li1 Sc2 Ti1'
_cell_volume   86.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.63  1.0
  Sc  Sc2  1  0.0  0.0  0.6  1.0
  Ti  Ti3  1  0.0  0.0  0.62  1.0

data_LiSc2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.1
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   99.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSc2Ti
_chemical_formula_sum   'Li2 Sc4 Ti2'
_cell_volume   173.7
_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  2  -0.0  0.0  0.4  1.0
  Sc  Sc2  2  -0.0  0.0  0.37  1.0
  Ti  Ti3  2  -0.0  0.0  0.38  1.0

Li Sc Sc Ti