data_Sb3IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3IrSe
_chemical_formula_sum   'Sb3 Ir1 Se1'
_cell_volume   141.96
_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
  Sb  Sb0  1  0.0  0.61  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.61  1.0
  Sb  Sb2  1  0.61  0.0  0.0  1.0
  Ir  Ir3  1  0.61  0.61  0.61  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_Sb3IrSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sb3IrSe
_chemical_formula_sum   'Sb9 Ir3 Se3'
_cell_volume   425.88
_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
  Sb  Sb0  9  0.07  0.54  0.54  1.0
  Ir  Ir1  3  0.0  0.0  0.61  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Sb Sb Sb Ir Se
Sb Sb Sb Ir Se 0 4 o + o 0 3 - o - 1 4 o o + 1 3 - - o 2 4 + o o 2 3 o - - 
IrSb3Se is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three IrSb3Se clusters. Ir(1) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. All Ir(1)-Sb(1) bond lengths are 2.89 Å. Sb(1) is bonded in a distorted single-bond geometry to one Ir(1) and one Se(1) atom. The Sb(1)-Se(1) bond length is 2.04 Å. Se(1) is bonded in a distorted octahedral geometry to three equivalent Sb(1) atoms.