data_KIrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIrPb2
_chemical_formula_sum   'K1 Ir1 Pb2'
_cell_volume   94.58
_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  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.62  0.62  0.62  1.0
  Pb  Pb2  1  0.81  0.81  0.81  1.0
  Pb  Pb3  1  0.42  0.42  0.42  1.0

data_KIrPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KIrPb2
_chemical_formula_sum   'K3 Ir3 Pb6'
_cell_volume   283.74
_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
  Ir  Ir1  3  0.0  0.0  0.38  1.0
  Pb  Pb2  3  0.0  0.0  0.19  1.0
  Pb  Pb3  3  0.0  0.0  0.58  1.0

K Ir Pb Pb
K Ir Pb Pb 0 2 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 2 o o o 2 3 + o o 2 3 o + o 2 3 o o + 
KIrPb2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to three equivalent Ir(1), one Pb(1), and three equivalent Pb(2) atoms. All K(1)-Ir(1) bond lengths are 3.02 Å. The K(1)-Pb(1) bond length is 2.40 Å. All K(1)-Pb(2) bond lengths are 3.17 Å. Ir(1) is bonded to three equivalent K(1), one Pb(1), and one Pb(2) atom to form distorted IrK3Pb2 trigonal bipyramids that share corners with three equivalent Pb(2)K3Ir tetrahedra, corners with six equivalent Ir(1)K3Pb2 trigonal bipyramids, and edges with three equivalent Pb(2)K3Ir tetrahedra. The Ir(1)-Pb(1) bond length is 2.40 Å. The Ir(1)-Pb(2) bond length is 2.40 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one K(1) and one Ir(1) atom. In the second Pb site, Pb(2) is bonded to three equivalent K(1) and one Ir(1) atom to form distorted PbK3Ir tetrahedra that share corners with six equivalent Pb(2)K3Ir tetrahedra, corners with three equivalent Ir(1)K3Pb2 trigonal bipyramids, and edges with three equivalent Ir(1)K3Pb2 trigonal bipyramids.