data_KScNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScNi2
_chemical_formula_sum   'K1 Sc1 Ni2'
_cell_volume   82.8
_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  Sc3  1  0.0  0.0  0.87  1.0
  Ni  Ni1  1  0.64  0.64  0.53  1.0
  Ni  Ni2  1  0.64  0.64  0.2  1.0

data_KScNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KScNi2
_chemical_formula_sum   'K2 Sc2 Ni4'
_cell_volume   165.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.87  1.0
  Ni  Ni2  2  0.14  0.5  0.2  1.0
  Ni  Ni3  2  0.14  0.5  0.53  1.0

K Sc Ni Ni
KScNi2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 1-coordinate geometry to one Sc(1) and one Ni(2) atom. The K(1)-Sc(1) bond length is 1.04 Å. The K(1)-Ni(2) bond length is 2.27 Å. Sc(1) is bonded in a single-bond geometry to one K(1) and three equivalent Ni(1) atoms. There is one shorter (3.07 Å) and two longer (3.51 Å) Sc(1)-Ni(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 2.60 Å. In the second Ni site, Ni(2) is bonded in a 1-coordinate geometry to one K(1) and one Ni(1) atom.