data_KBaYSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaYSc
_chemical_formula_sum   'K1 Ba1 Y1 Sc1'
_cell_volume   162.16
_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  K1  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.16  0.16  0.16  1.0
  Y  Y3  1  0.49  0.49  0.49  1.0
  Sc  Sc2  1  0.33  0.33  0.33  1.0

data_KBaYSc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaYSc
_chemical_formula_sum   'K3 Ba3 Y3 Sc3'
_cell_volume   486.48
_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
  Ba  Ba1  3  0.0  0.0  0.84  1.0
  Y  Y2  3  0.0  0.0  0.51  1.0
  Sc  Sc3  3  0.0  0.0  0.67  1.0

K Ba Y Sc
KBaYSc crystallizes in the trigonal R3m space group. K(1) is bonded to one Ba(1) and three equivalent Sc(1) atoms to form distorted KBaSc3 trigonal pyramids that share  a cornercorner with one Sc(1)K3BaY trigonal bipyramid and corners with six equivalent K(1)BaSc3 trigonal pyramids. The K(1)-Ba(1) bond length is 2.46 Å. All K(1)-Sc(1) bond lengths are 3.53 Å. Ba(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Y(1), and one Sc(1) atom. All Ba(1)-Y(1) bond lengths are 3.53 Å. The Ba(1)-Sc(1) bond length is 2.46 Å. Y(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Sc(1) atom. The Y(1)-Sc(1) bond length is 2.46 Å. Sc(1) is bonded to three equivalent K(1), one Ba(1), and one Y(1) atom to form distorted ScK3BaY trigonal bipyramids that share corners with six equivalent Sc(1)K3BaY trigonal bipyramids and  a cornercorner with one K(1)BaSc3 trigonal pyramid.