data_KZrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrSc2
_chemical_formula_sum   'K1 Zr1 Sc2'
_cell_volume   112.06
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.83  0.83  0.83  1.0
  Sc  Sc1  1  0.74  0.74  0.74  1.0
  Sc  Sc2  1  0.91  0.91  0.91  1.0

data_KZrSc2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrSc2
_chemical_formula_sum   'K3 Zr3 Sc6'
_cell_volume   336.18
_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
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Sc  Sc2  3  0.0  0.0  0.09  1.0
  Sc  Sc3  3  0.0  0.0  0.26  1.0

K Zr Sc Sc
KSc2Zr crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Sc(2) and three equivalent Sc(1) atoms. The K(1)-Sc(2) bond length is 1.15 Å. All K(1)-Sc(1) bond lengths are 3.27 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent K(1) and one Zr(1) atom to form distorted corner-sharing ScK3Zr tetrahedra. The Sc(1)-Zr(1) bond length is 1.15 Å. In the second Sc site, Sc(2) is bonded in a distorted linear geometry to one K(1) and one Zr(1) atom. The Sc(2)-Zr(1) bond length is 1.15 Å. Zr(1) is bonded in a linear geometry to one Sc(1) and one Sc(2) atom.