data_ZnIr4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIr4Ru
_chemical_formula_sum   'Zn1 Ir4 Ru1'
_cell_volume   95.8
_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
  Zn  Zn5  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.54  0.54  0.72  1.0
  Ir  Ir1  1  0.54  0.72  0.54  1.0
  Ir  Ir2  1  0.72  0.54  0.54  1.0
  Ir  Ir3  1  0.72  0.72  0.72  1.0
  Ru  Ru4  1  0.45  0.45  0.45  1.0

data_ZnIr4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnIr4Ru
_chemical_formula_sum   'Zn3 Ir12 Ru3'
_cell_volume   287.4
_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
  Zn  Zn0  3  0.0  0.0  0.0  1.0
  Ir  Ir1  9  0.06  0.12  0.4  1.0
  Ir  Ir2  3  0.0  0.0  0.28  1.0
  Ru  Ru3  3  0.0  0.0  0.55  1.0

Zn Ir Ir Ir Ir Ru
RuIr4Zn crystallizes in the trigonal R3m space group. Ru(1) is bonded in a 12-coordinate geometry to three equivalent Ir(2), six equivalent Ir(1), and three equivalent Zn(1) atoms. All Ru(1)-Ir(2) bond lengths are 3.05 Å. There are three shorter (2.01 Å) and three longer (3.31 Å) Ru(1)-Ir(1) bond lengths. All Ru(1)-Zn(1) bond lengths are 3.30 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent Ru(1), one Ir(2), two equivalent Ir(1), and two equivalent Zn(1) atoms. The Ir(1)-Ir(2) bond length is 1.62 Å. Both Ir(1)-Ir(1) bond lengths are 0.94 Å. Both Ir(1)-Zn(1) bond lengths are 2.86 Å. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to three equivalent Ru(1), three equivalent Ir(1), and three equivalent Zn(1) atoms. All Ir(2)-Zn(1) bond lengths are 3.05 Å. Zn(1) is bonded in a 12-coordinate geometry to three equivalent Ru(1), three equivalent Ir(2), and six equivalent Ir(1) atoms.