data_Sb3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Ir
_chemical_formula_sum   'Sb6 Ir2'
_cell_volume   186.04
_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
  Sb  Sb2  1  0.43  0.0  0.85  1.0
  Sb  Sb3  1  0.28  0.0  0.85  1.0
  Sb  Sb4  1  0.85  0.43  0.0  1.0
  Sb  Sb5  1  0.85  0.28  0.0  1.0
  Sb  Sb6  1  0.0  0.85  0.28  1.0
  Sb  Sb7  1  0.0  0.85  0.43  1.0
  Ir  Ir0  1  0.85  0.85  0.85  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Sb3Ir
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.07
_cell_length_b   8.07
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Sb3Ir
_chemical_formula_sum   'Sb18 Ir6'
_cell_volume   558.12
_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
  Sb  Sb0  9  0.0  0.57  0.43  1.0
  Sb  Sb1  9  0.14  0.71  0.71  1.0
  Ir  Ir2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.85  1.0

Sb Sb Sb Sb Sb Sb Ir Ir
IrSb3 crystallizes in the trigonal R3 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted tetrahedral geometry to one Ir(2) and three equivalent Sb(1) atoms. The Ir(1)-Ir(2) bond length is 1.44 Å. All Ir(1)-Sb(1) bond lengths are 2.58 Å. In the second Ir site, Ir(2) is bonded in a tetrahedral geometry to one Ir(1) and three equivalent Sb(2) atoms. All Ir(2)-Sb(2) bond lengths are 1.81 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted bent 150 degrees geometry to one Ir(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 0.83 Å. In the second Sb site, Sb(2) is bonded in a distorted bent 150 degrees geometry to one Ir(2) and one Sb(1) atom.