data_KSc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Ni
_chemical_formula_sum   'K1 Sc2 Ni1'
_cell_volume   93.82
_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
  Sc  Sc2  1  0.61  0.61  0.61  1.0
  Sc  Sc3  1  0.41  0.41  0.41  1.0
  Ni  Ni1  1  0.8  0.8  0.8  1.0

data_KSc2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSc2Ni
_chemical_formula_sum   'K3 Sc6 Ni3'
_cell_volume   281.46
_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  3  0.0  0.0  0.39  1.0
  Sc  Sc2  3  0.0  0.0  0.59  1.0
  Ni  Ni3  3  0.0  0.0  0.2  1.0

K Sc Sc Ni
K Sc Sc Ni 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
KSc2Ni crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Sc(2) and one Ni(1) atom. All K(1)-Sc(2) bond lengths are 3.10 Å. The K(1)-Ni(1) bond length is 2.46 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Sc(2) and one Ni(1) atom. The Sc(1)-Sc(2) bond length is 2.46 Å. The Sc(1)-Ni(1) bond length is 2.46 Å. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to three equivalent K(1), one Sc(1), and three equivalent Ni(1) atoms. All Sc(2)-Ni(1) bond lengths are 3.04 Å. Ni(1) is bonded in a distorted linear geometry to one K(1), one Sc(1), and three equivalent Sc(2) atoms.