data_K4ZrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4ZrIr
_chemical_formula_sum   'K4 Zr1 Ir1'
_cell_volume   195.51
_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  0.48  0.48  0.73  1.0
  K  K2  1  0.48  0.73  0.48  1.0
  K  K3  1  0.73  0.48  0.48  1.0
  K  K4  1  0.73  0.73  0.73  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.3  0.3  0.3  1.0

data_K4ZrIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   15.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K4ZrIr
_chemical_formula_sum   'K12 Zr3 Ir3'
_cell_volume   586.54
_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  9  0.08  0.17  0.44  1.0
  K  K1  3  0.0  0.0  0.27  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.7  1.0

K K K K Zr Ir
K4ZrIr crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one K(2), two equivalent K(1), two equivalent Zr(1), and one Ir(1) atom. The K(1)-K(2) bond length is 2.85 Å. Both K(1)-K(1) bond lengths are 1.65 Å. Both K(1)-Zr(1) bond lengths are 3.76 Å. The K(1)-Ir(1) bond length is 3.04 Å. In the second K site, K(2) is bonded in a 10-coordinate geometry to three equivalent K(1), four equivalent Zr(1), and three equivalent Ir(1) atoms. There are three shorter (3.91 Å) and one longer (4.26 Å) K(2)-Zr(1) bond length. All K(2)-Ir(1) bond lengths are 4.06 Å. Zr(1) is bonded in a 13-coordinate geometry to four equivalent K(2), six equivalent K(1), and three equivalent Ir(1) atoms. All Zr(1)-Ir(1) bond lengths are 3.79 Å. Ir(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent K(1), three equivalent K(2), and three equivalent Zr(1) atoms.