data_Zn4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4Ir
_chemical_formula_sum   'Zn16 Ir4'
_cell_volume   314.23
_cell_formula_units_Z   4
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  Zn4  1  0.7  0.3  0.3  1.0
  Zn  Zn5  1  0.99  0.99  0.99  1.0
  Zn  Zn6  1  0.3  0.3  0.7  1.0
  Zn  Zn7  1  0.3  0.7  0.3  1.0
  Zn  Zn8  1  0.0  0.0  0.95  1.0
  Zn  Zn9  1  0.0  0.0  0.62  1.0
  Zn  Zn10  1  0.0  0.95  0.0  1.0
  Zn  Zn11  1  0.0  0.62  0.0  1.0
  Zn  Zn12  1  0.62  0.0  0.0  1.0
  Zn  Zn13  1  0.95  0.0  0.0  1.0
  Zn  Zn14  1  0.0  0.28  0.14  1.0
  Zn  Zn15  1  0.28  0.0  0.14  1.0
  Zn  Zn16  1  0.28  0.14  0.0  1.0
  Zn  Zn17  1  0.0  0.14  0.28  1.0
  Zn  Zn18  1  0.14  0.28  0.0  1.0
  Zn  Zn19  1  0.14  0.0  0.28  1.0
  Ir  Ir0  1  0.21  0.79  0.79  1.0
  Ir  Ir1  1  0.49  0.49  0.49  1.0
  Ir  Ir2  1  0.79  0.79  0.21  1.0
  Ir  Ir3  1  0.79  0.21  0.79  1.0

data_Zn4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.11
_cell_length_b   12.11
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4Ir
_chemical_formula_sum   'Zn48 Ir12'
_cell_volume   942.68
_cell_formula_units_Z   12
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+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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.14  0.14  1.0
  Zn  Zn1  9  0.02  0.04  0.98  1.0
  Zn  Zn2  9  0.08  0.54  0.54  1.0
  Zn  Zn3  9  0.2  0.4  0.1  1.0
  Zn  Zn4  3  0.0  0.0  0.99  1.0
  Ir  Ir5  9  0.2  0.39  0.6  1.0
  Ir  Ir6  3  0.0  0.0  0.49  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ir Ir Ir Ir
IrZn4 crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to two equivalent Zn(5) and three equivalent Zn(4) atoms. Both Ir(1)-Zn(5) bond lengths are 2.26 Å. There is one shorter (2.51 Å) and two longer (2.81 Å) Ir(1)-Zn(4) bond lengths. In the second Ir site, Ir(2) is bonded in a distorted trigonal planar geometry to three equivalent Zn(1) atoms. All Ir(2)-Zn(1) bond lengths are 2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 2-coordinate geometry to one Ir(2) and one Zn(4) atom. The Zn(1)-Zn(4) bond length is 2.24 Å. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent Zn(3) atoms. All Zn(2)-Zn(3) bond lengths are 0.38 Å. In the third Zn site, Zn(3) is bonded in a single-bond geometry to one Zn(2) and two equivalent Zn(5) atoms. Both Zn(3)-Zn(5) bond lengths are 1.83 Å. In the fourth Zn site, Zn(4) is bonded in a 1-coordinate geometry to three equivalent Ir(1) and one Zn(1) atom. In the fifth Zn site, Zn(5) is bonded in a 4-coordinate geometry to one Ir(1), one Zn(3), and two equivalent Zn(5) atoms. Both Zn(5)-Zn(5) bond lengths are 1.71 Å.