data_BiIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiIrS
_chemical_formula_sum   'Bi4 Ir4 S4'
_cell_volume   240.27
_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
  Bi  Bi0  1  0.91  0.41  0.81  1.0
  Bi  Bi1  1  0.3  0.3  0.3  1.0
  Bi  Bi2  1  0.41  0.81  0.91  1.0
  Bi  Bi3  1  0.81  0.91  0.41  1.0
  Ir  Ir4  1  0.15  0.15  0.15  1.0
  Ir  Ir5  1  0.07  0.26  0.96  1.0
  Ir  Ir6  1  0.96  0.07  0.26  1.0
  Ir  Ir7  1  0.26  0.96  0.07  1.0
  S  S8  1  0.49  0.38  0.73  1.0
  S  S9  1  0.73  0.49  0.38  1.0
  S  S10  1  0.84  0.84  0.84  1.0
  S  S11  1  0.38  0.73  0.49  1.0

data_BiIrS
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.79
_cell_length_b   8.79
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   BiIrS
_chemical_formula_sum   'Bi12 Ir12 S12'
_cell_volume   720.82
_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  '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
  Bi  Bi0  9  0.03  0.46  0.38  1.0
  Bi  Bi1  3  0.0  0.0  0.3  1.0
  Ir  Ir2  9  0.16  0.03  0.09  1.0
  Ir  Ir3  3  0.0  0.0  0.15  1.0
  S  S4  9  0.18  0.71  0.2  1.0
  S  S5  3  0.0  0.0  0.84  1.0

Bi Bi Bi Bi Ir Ir Ir Ir S S S S
Bi Bi Bi Bi Ir Ir Ir Ir S S S S 0 5 + o o 0 8 o o o 0 9 o o o 0 10 o o o 1 4 o o o 1 8 o o o 1 9 o o o 1 11 o o o 2 7 o o + 2 8 o o o 2 10 o o o 2 11 o o o 3 6 o + o 3 9 o o o 3 10 o o o 3 11 o o o 4 6 - o o 4 5 o o - 4 7 o - o 4 10 - - - 5 8 o o o 5 10 - - o 6 9 o o o 6 10 o - - 7 10 - o - 7 11 o o o 8 11 o o o 8 9 o o o 9 11 o o o 
IrBiS crystallizes in the trigonal R3 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a tetrahedral geometry to three equivalent Ir(2) and one Bi(2) atom. All Ir(1)-Ir(2) bond lengths are 1.45 Å. The Ir(1)-Bi(2) bond length is 1.65 Å. In the second Ir site, Ir(2) is bonded in a distorted bent 150 degrees geometry to one Ir(1), one Bi(1), one S(1), and one S(2) atom. The Ir(2)-Bi(1) bond length is 1.65 Å. The Ir(2)-S(1) bond length is 3.06 Å. The Ir(2)-S(2) bond length is 3.06 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one Ir(2), one S(2), and two equivalent S(1) atoms. The Bi(1)-S(2) bond length is 2.71 Å. There is one shorter (2.71 Å) and one longer (2.94 Å) Bi(1)-S(1) bond length. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent S(1) atoms. All Bi(2)-S(1) bond lengths are 2.94 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ir(2), one Bi(2), two equivalent Bi(1), and two equivalent S(1) atoms. Both S(1)-S(1) bond lengths are 2.75 Å. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Ir(2) and three equivalent Bi(1) atoms.