data_LaSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Ti
_chemical_formula_sum   'La1 Sc2 Ti1'
_cell_volume   99.58
_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
  La  La0  1  0.68  0.68  0.68  1.0
  Sc  Sc1  1  0.52  0.52  0.52  1.0
  Sc  Sc2  1  0.84  0.84  0.84  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_LaSc2Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaSc2Ti
_chemical_formula_sum   'La3 Sc6 Ti3'
_cell_volume   298.75
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  La  La0  3  0.0  0.0  0.32  1.0
  Sc  Sc1  3  0.0  0.0  0.16  1.0
  Sc  Sc2  3  0.0  0.0  0.48  1.0
  Ti  Ti3  3  0.0  0.0  0.0  1.0

La Sc Sc Ti
LaSc2Ti crystallizes in the trigonal R3m space group. La(1) is bonded to one Sc(1), one Sc(2), and three equivalent Ti(1) atoms to form distorted LaSc2Ti3 trigonal bipyramids that share corners with six equivalent La(1)Sc2Ti3 trigonal bipyramids and  a cornercorner with one Ti(1)La3Sc trigonal pyramid. The La(1)-Sc(1) bond length is 2.05 Å. The La(1)-Sc(2) bond length is 2.05 Å. All La(1)-Ti(1) bond lengths are 3.01 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one La(1) atom. In the second Sc site, Sc(2) is bonded in a linear geometry to one La(1) and one Ti(1) atom. The Sc(2)-Ti(1) bond length is 2.05 Å. Ti(1) is bonded to three equivalent La(1) and one Sc(2) atom to form distorted TiLa3Sc trigonal pyramids that share  a cornercorner with one La(1)Sc2Ti3 trigonal bipyramid and corners with six equivalent Ti(1)La3Sc trigonal pyramids.