data_K2SbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SbIr
_chemical_formula_sum   'K2 Sb1 Ir1'
_cell_volume   100.94
_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  0.85  0.85  0.85  1.0
  K  K2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.7  0.7  0.7  1.0
  Ir  Ir0  1  0.54  0.54  0.54  1.0

data_K2SbIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2SbIr
_chemical_formula_sum   'K6 Sb3 Ir3'
_cell_volume   302.82
_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
  K  K1  3  0.0  0.0  0.15  1.0
  Sb  Sb2  3  0.0  0.0  0.3  1.0
  Ir  Ir3  3  0.0  0.0  0.46  1.0

K K Sb Ir
K2IrSb crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted single-bond geometry to one K(2), three equivalent Ir(1), and one Sb(1) atom. The K(1)-K(2) bond length is 1.95 Å. All K(1)-Ir(1) bond lengths are 3.04 Å. The K(1)-Sb(1) bond length is 1.95 Å. In the second K site, K(2) is bonded to one K(1) and three equivalent Sb(1) atoms to form distorted KKSb3 trigonal pyramids that share corners with six equivalent K(2)KSb3 trigonal pyramids and edges with three equivalent Ir(1)K3Sb trigonal pyramids. All K(2)-Sb(1) bond lengths are 3.04 Å. Ir(1) is bonded to three equivalent K(1) and one Sb(1) atom to form distorted IrK3Sb trigonal pyramids that share corners with six equivalent Ir(1)K3Sb trigonal pyramids and edges with three equivalent K(2)KSb3 trigonal pyramids. The Ir(1)-Sb(1) bond length is 1.95 Å. Sb(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent K(2), and one Ir(1) atom.