data_KPu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPu2Ir
_chemical_formula_sum   'K1 Pu2 Ir1'
_cell_volume   96.99
_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
  Pu  Pu2  1  0.82  0.82  0.82  1.0
  Pu  Pu3  1  0.47  0.47  0.47  1.0
  Ir  Ir0  1  0.65  0.65  0.65  1.0

data_KPu2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KPu2Ir
_chemical_formula_sum   'K3 Pu6 Ir3'
_cell_volume   290.96
_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
  Pu  Pu1  3  0.0  0.0  0.18  1.0
  Pu  Pu2  3  0.0  0.0  0.53  1.0
  Ir  Ir3  3  0.0  0.0  0.35  1.0

K Pu Pu Ir
KPu2Ir crystallizes in the trigonal R3m space group. K(1) is bonded to one Pu(1) and three equivalent Ir(1) atoms to form distorted KPuIr3 trigonal pyramids that share  a cornercorner with one Ir(1)K3Pu2 trigonal bipyramid and corners with six equivalent K(1)PuIr3 trigonal pyramids. The K(1)-Pu(1) bond length is 2.23 Å. All K(1)-Ir(1) bond lengths are 2.99 Å. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a linear geometry to one K(1) and one Ir(1) atom. The Pu(1)-Ir(1) bond length is 2.23 Å. In the second Pu site, Pu(2) is bonded in a single-bond geometry to one Ir(1) atom. The Pu(2)-Ir(1) bond length is 2.23 Å. Ir(1) is bonded to three equivalent K(1), one Pu(1), and one Pu(2) atom to form distorted IrK3Pu2 trigonal bipyramids that share corners with six equivalent Ir(1)K3Pu2 trigonal bipyramids and  a cornercorner with one K(1)PuIr3 trigonal pyramid.