data_Zn4IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4IrSe
_chemical_formula_sum   'Zn4 Ir1 Se1'
_cell_volume   91.84
_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  Zn2  1  0.69  0.47  0.69  1.0
  Zn  Zn3  1  0.47  0.69  0.69  1.0
  Zn  Zn4  1  0.47  0.47  0.47  1.0
  Zn  Zn5  1  0.69  0.69  0.47  1.0
  Ir  Ir0  1  0.79  0.79  0.79  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zn4IrSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4IrSe
_chemical_formula_sum   'Zn12 Ir3 Se3'
_cell_volume   275.51
_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  9  0.15  0.07  0.38  1.0
  Zn  Zn1  3  0.0  0.0  0.53  1.0
  Ir  Ir2  3  0.0  0.0  0.21  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Zn Zn Zn Zn Ir Se
IrZn4Se crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Zn(2), six equivalent Zn(1), and one Se(1) atom. All Ir(1)-Zn(2) bond lengths are 2.93 Å. There are three shorter (2.24 Å) and three longer (3.03 Å) Ir(1)-Zn(1) bond lengths. The Ir(1)-Se(1) bond length is 2.60 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to two equivalent Ir(1), one Zn(2), two equivalent Zn(1), and one Se(1) atom. The Zn(1)-Zn(2) bond length is 1.91 Å. Both Zn(1)-Zn(1) bond lengths are 1.10 Å. The Zn(1)-Se(1) bond length is 2.37 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Zn(1) atoms. Se(1) is bonded in a 4-coordinate geometry to one Ir(1) and three equivalent Zn(1) atoms.