data_KSc3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc3Ti
_chemical_formula_sum   'K1 Sc3 Ti1'
_cell_volume   117.99
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Sc  Sc0  1  0.0  0.45  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.45  1.0
  Sc  Sc2  1  0.45  0.0  0.0  1.0
  Ti  Ti4  1  0.45  0.45  0.45  1.0

data_KSc3Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSc3Ti
_chemical_formula_sum   'K3 Sc9 Ti3'
_cell_volume   353.97
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  9  0.18  0.37  0.82  1.0
  Ti  Ti2  3  0.0  0.0  0.45  1.0

K Sc Sc Sc Ti
K Sc Sc Sc Ti 0 3 o o o 0 3 - o o 0 2 o o o 0 2 o o - 0 1 o o o 0 1 o - o 0 4 o o o 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
KSc3Ti is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. K(1) is bonded to six equivalent Sc(1) atoms to form KSc6 octahedra that share corners with six equivalent K(1)Sc6 octahedra and faces with eight equivalent Ti(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.22 Å) and three longer (2.69 Å) K(1)-Sc(1) bond lengths. Sc(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and four equivalent Ti(1) atoms. There are a spread of Sc(1)-Ti(1) bond distances ranging from 3.14-3.80 Å. Ti(1) is bonded to twelve equivalent Sc(1) atoms to form TiSc12 cuboctahedra that share corners with twelve equivalent Ti(1)Sc12 cuboctahedra, faces with six equivalent Ti(1)Sc12 cuboctahedra, and faces with eight equivalent K(1)Sc6 octahedra.