data_KNi4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi4Ir
_chemical_formula_sum   'K1 Ni4 Ir1'
_cell_volume   84.22
_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
  Ni  Ni2  1  0.35  0.35  0.61  1.0
  Ni  Ni3  1  0.35  0.61  0.35  1.0
  Ni  Ni4  1  0.61  0.35  0.35  1.0
  Ni  Ni5  1  0.61  0.61  0.61  1.0
  Ir  Ir0  1  0.22  0.22  0.22  1.0

data_KNi4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNi4Ir
_chemical_formula_sum   'K3 Ni12 Ir3'
_cell_volume   252.66
_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
  Ni  Ni1  9  0.09  0.18  0.57  1.0
  Ni  Ni2  3  0.0  0.0  0.39  1.0
  Ir  Ir3  3  0.0  0.0  0.78  1.0

K Ni Ni Ni Ni Ir
KIrNi4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent Ir(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. There is one shorter (2.63 Å) and three longer (3.16 Å) K(1)-Ir(1) bond lengths. All K(1)-Ni(1) bond lengths are 2.41 Å. All K(1)-Ni(2) bond lengths are 2.91 Å. Ir(1) is bonded in a 13-coordinate geometry to four equivalent K(1), three equivalent Ni(2), and six equivalent Ni(1) atoms. All Ir(1)-Ni(2) bond lengths are 2.93 Å. There are three shorter (2.52 Å) and three longer (2.71 Å) Ir(1)-Ni(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent Ir(1), one Ni(2), and two equivalent Ni(1) atoms. The Ni(1)-Ni(2) bond length is 2.28 Å. Both Ni(1)-Ni(1) bond lengths are 1.31 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Ir(1), and three equivalent Ni(1) atoms.