data_IrBr4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrBr4Cl
_chemical_formula_sum   'Ir1 Br4 Cl1'
_cell_volume   152.44
_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
  Ir  Ir5  1  0.12  0.12  0.12  1.0
  Br  Br0  1  0.18  0.18  0.3  1.0
  Br  Br1  1  0.18  0.3  0.18  1.0
  Br  Br2  1  0.3  0.18  0.18  1.0
  Br  Br3  1  0.3  0.3  0.3  1.0
  Cl  Cl4  1  0.0  0.0  0.0  1.0

data_IrBr4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   14.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   IrBr4Cl
_chemical_formula_sum   'Ir3 Br12 Cl3'
_cell_volume   457.31
_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
  Ir  Ir0  3  0.0  0.0  0.88  1.0
  Br  Br1  9  0.04  0.07  0.78  1.0
  Br  Br2  3  0.0  0.0  0.7  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ir Br Br Br Br Cl
Ir Br Br Br Br Cl 0 5 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
IrBr4Cl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three IrBr4Cl clusters. Ir(1) is bonded in a distorted single-bond geometry to three equivalent Br(1) and one Cl(1) atom. All Ir(1)-Br(1) bond lengths are 1.54 Å. The Ir(1)-Cl(1) bond length is 1.76 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Ir(1), one Br(2), and two equivalent Br(1) atoms. The Br(1)-Br(2) bond length is 1.16 Å. Both Br(1)-Br(1) bond lengths are 0.67 Å. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to three equivalent Br(1) atoms. Cl(1) is bonded in a single-bond geometry to one Ir(1) atom.