data_LiScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScCl
_chemical_formula_sum   'Li1 Sc1 Cl1'
_cell_volume   60.24
_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  Li1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.11  0.11  0.11  1.0
  Cl  Cl0  1  0.56  0.56  0.56  1.0

data_LiScCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   10.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiScCl
_chemical_formula_sum   'Li3 Sc3 Cl3'
_cell_volume   180.71
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.89  1.0
  Cl  Cl2  3  0.0  0.0  0.44  1.0

Li Sc Cl
LiScCl crystallizes in the trigonal R3m space group. Li(1) is bonded to one Sc(1) and three equivalent Cl(1) atoms to form distorted LiScCl3 tetrahedra that share corners with three equivalent Cl(1)Li3Sc3 octahedra, corners with three equivalent Sc(1)LiCl3 tetrahedra, corners with six equivalent Li(1)ScCl3 tetrahedra, and edges with three equivalent Sc(1)LiCl3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. The Li(1)-Sc(1) bond length is 1.20 Å. All Li(1)-Cl(1) bond lengths are 2.81 Å. Sc(1) is bonded to one Li(1) and three equivalent Cl(1) atoms to form distorted ScLiCl3 tetrahedra that share corners with three equivalent Cl(1)Li3Sc3 octahedra, corners with three equivalent Li(1)ScCl3 tetrahedra, corners with six equivalent Sc(1)LiCl3 tetrahedra, and edges with three equivalent Li(1)ScCl3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Sc(1)-Cl(1) bond lengths are 2.81 Å. Cl(1) is bonded to three equivalent Li(1) and three equivalent Sc(1) atoms to form distorted ClLi3Sc3 octahedra that share corners with three equivalent Li(1)ScCl3 tetrahedra, corners with three equivalent Sc(1)LiCl3 tetrahedra, and edges with six equivalent Cl(1)Li3Sc3 octahedra.