data_ZnIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIr3
_chemical_formula_sum   'Zn2 Ir6'
_cell_volume   120.12
_cell_formula_units_Z   2
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  Zn6  1  0.47  0.47  0.47  1.0
  Zn  Zn7  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.47  0.7  0.0  1.0
  Ir  Ir1  1  0.47  0.23  0.0  1.0
  Ir  Ir2  1  0.7  0.0  0.47  1.0
  Ir  Ir3  1  0.0  0.47  0.7  1.0
  Ir  Ir4  1  0.0  0.47  0.23  1.0
  Ir  Ir5  1  0.23  0.0  0.47  1.0

data_ZnIr3
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZnIr3
_chemical_formula_sum   'Zn6 Ir18'
_cell_volume   360.37
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Zn  Zn1  3  0.0  0.0  0.47  1.0
  Ir  Ir2  9  0.0  0.77  0.23  1.0
  Ir  Ir3  9  0.08  0.39  0.39  1.0

Zn Zn Ir Ir Ir Ir Ir Ir
Ir3Zn is beta Plutonium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Ir(2), two equivalent Zn(1), and two equivalent Zn(2) atoms. There is one shorter (2.30 Å) and one longer (2.63 Å) Ir(1)-Ir(2) bond length. There is one shorter (2.58 Å) and one longer (2.87 Å) Ir(1)-Zn(1) bond length. There is one shorter (2.74 Å) and one longer (3.02 Å) Ir(1)-Zn(2) bond length. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to two equivalent Ir(1), two equivalent Zn(1), and two equivalent Zn(2) atoms. There is one shorter (2.58 Å) and one longer (2.87 Å) Ir(2)-Zn(1) bond length. There is one shorter (2.58 Å) and one longer (2.87 Å) Ir(2)-Zn(2) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Ir(1) and six equivalent Ir(2) atoms to form a mixture of face and edge-sharing ZnIr12 cuboctahedra. In the second Zn site, Zn(2) is bonded to six equivalent Ir(1) and six equivalent Ir(2) atoms to form a mixture of face and edge-sharing ZnIr12 cuboctahedra.