data_K4BaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4BaIr
_chemical_formula_sum   'K4 Ba1 Ir1'
_cell_volume   259.91
_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  0.83  0.83  0.3  1.0
  K  K3  1  0.83  0.3  0.83  1.0
  K  K4  1  0.3  0.83  0.83  1.0
  K  K5  1  0.3  0.3  0.3  1.0
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.53  0.53  0.53  1.0

data_K4BaIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   17.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K4BaIr
_chemical_formula_sum   'K12 Ba3 Ir3'
_cell_volume   779.72
_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  0.03  0.51  0.68  1.0
  K  K1  3  0.0  0.0  0.7  1.0
  Ba  Ba2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.47  1.0

K K K K Ba Ir
K K K K Ba Ir 0 4 + + o 0 3 + o o 0 3 o + o 0 5 o o o 1 4 + o + 1 3 + o o 1 3 o o + 1 5 o o o 2 4 o + + 2 3 o + o 2 3 o o + 2 5 o o o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 o o o 
K4BaIr crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a bent 150 degrees geometry to two equivalent K(2), one Ba(1), and one Ir(1) atom. Both K(1)-K(2) bond lengths are 3.61 Å. The K(1)-Ba(1) bond length is 1.92 Å. The K(1)-Ir(1) bond length is 3.09 Å. In the second K site, K(2) is bonded to six equivalent K(1) and one Ir(1) atom to form distorted corner-sharing KK6Ir hexagonal pyramids. The K(2)-Ir(1) bond length is 4.15 Å. Ba(1) is bonded in a trigonal planar geometry to three equivalent K(1) atoms. Ir(1) is bonded in a 3-coordinate geometry to one K(2) and three equivalent K(1) atoms.