data_K2ScIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   127.26
_cell_angle_beta   127.26
_cell_angle_gamma   77.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScIr2
_chemical_formula_sum   'K2 Sc1 Ir2'
_cell_volume   121.54
_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  K2  1  0.0  0.0  0.79  1.0
  K  K3  1  0.0  0.0  0.28  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.59  0.27  1.0
  Ir  Ir1  1  0.59  0.0  0.27  1.0

data_K2ScIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   128.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2ScIr2
_chemical_formula_sum   'K4 Sc2 Ir4'
_cell_volume   243.09
_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  0.21  0.0  0.21  1.0
  K  K1  2  0.22  0.5  0.72  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  4  0.03  0.71  0.32  1.0

K K Sc Ir Ir
K K Sc Ir Ir 0 2 o o + 0 3 o - o 0 3 o o + 0 4 o o + 0 4 - o o 1 2 o o o 1 3 o - o 1 4 - o o 2 3 o o o 2 4 o o o 
K2ScIr2 crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one Sc(1) and four equivalent Ir(1) atoms. The K(1)-Sc(1) bond length is 1.23 Å. There are two shorter (2.48 Å) and two longer (2.82 Å) K(1)-Ir(1) bond lengths. In the second K site, K(2) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Ir(1) atoms. The K(2)-Sc(1) bond length is 1.64 Å. Both K(2)-Ir(1) bond lengths are 2.35 Å. Sc(1) is bonded in a distorted linear geometry to one K(1), one K(2), and two equivalent Ir(1) atoms. Both Sc(1)-Ir(1) bond lengths are 2.78 Å. Ir(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Sc(1) atom.