data_LiSc3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc3I
_chemical_formula_sum   'Li1 Sc3 I1'
_cell_volume   126.72
_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  Li4  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.51  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.51  1.0
  Sc  Sc3  1  0.51  0.0  0.0  1.0
  I  I0  1  0.51  0.51  0.51  1.0

data_LiSc3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiSc3I
_chemical_formula_sum   'Li3 Sc9 I3'
_cell_volume   380.17
_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  9  0.01  0.5  0.5  1.0
  I  I2  3  0.0  0.0  0.51  1.0

Li Sc Sc Sc I
LiSc3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to six equivalent Sc(1) atoms to form LiSc6 octahedra that share corners with six equivalent Li(1)Sc6 octahedra and faces with eight equivalent I(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.45 Å) and three longer (2.57 Å) Li(1)-Sc(1) bond lengths. Sc(1) is bonded to two equivalent Li(1) and four equivalent I(1) atoms to form a mixture of distorted corner, edge, and face-sharing ScLi2I4 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There are a spread of Sc(1)-I(1) bond distances ranging from 3.47-3.63 Å. I(1) is bonded to twelve equivalent Sc(1) atoms to form ISc12 cuboctahedra that share corners with twelve equivalent I(1)Sc12 cuboctahedra, faces with six equivalent I(1)Sc12 cuboctahedra, and faces with eight equivalent Li(1)Sc6 octahedra.