data_KLiSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSc4
_chemical_formula_sum   'K1 Li1 Sc4'
_cell_volume   184.26
_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  K0  1  0.77  0.77  0.77  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.66  0.66  0.37  1.0
  Sc  Sc3  1  0.66  0.37  0.66  1.0
  Sc  Sc4  1  0.37  0.66  0.66  1.0
  Sc  Sc5  1  0.37  0.37  0.37  1.0

data_KLiSc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   15.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiSc4
_chemical_formula_sum   'K3 Li3 Sc12'
_cell_volume   552.78
_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  0.23  1.0
  Li  Li1  3  0.0  0.0  -0.0  1.0
  Sc  Sc2  9  0.19  0.1  0.44  1.0
  Sc  Sc3  3  0.0  0.0  0.63  1.0

K Li Sc Sc Sc Sc
KLiSc4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Sc(2) atoms. All K(1)-Sc(1) bond lengths are 3.26 Å. All K(1)-Sc(2) bond lengths are 3.84 Å. Li(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Sc(2) atoms. All Li(1)-Sc(1) bond lengths are 3.08 Å. All Li(1)-Sc(2) bond lengths are 3.74 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a 15-coordinate geometry to three equivalent K(1), three equivalent Li(1), and nine equivalent Sc(1) atoms. There are three shorter (3.18 Å) and six longer (3.97 Å) Sc(2)-Sc(1) bond lengths. In the second Sc site, Sc(1) is bonded in a 4-coordinate geometry to one K(1), one Li(1), two equivalent Sc(1), and three equivalent Sc(2) atoms. Both Sc(1)-Sc(1) bond lengths are 1.83 Å.