data_BiIrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiIrCl4
_chemical_formula_sum   'Bi1 Ir1 Cl4'
_cell_volume   133.11
_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
  Bi  Bi0  1  0.03  0.03  0.03  1.0
  Ir  Ir5  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.03  0.03  0.08  1.0
  Cl  Cl2  1  0.03  0.08  0.03  1.0
  Cl  Cl3  1  0.08  0.03  0.03  1.0
  Cl  Cl4  1  0.08  0.08  0.08  1.0

data_BiIrCl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   14.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiIrCl4
_chemical_formula_sum   'Bi3 Ir3 Cl12'
_cell_volume   399.34
_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
  Bi  Bi0  3  0.0  0.0  0.97  1.0
  Ir  Ir1  3  0.0  0.0  0.0  1.0
  Cl  Cl2  9  0.02  0.03  0.96  1.0
  Cl  Cl3  3  0.0  0.0  0.92  1.0

Bi Ir Cl Cl Cl Cl
Bi Ir Cl Cl Cl Cl 0 4 o o o 0 3 o o o 0 2 o o o 0 1 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
IrBiCl4 is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three IrBiCl4 clusters. Ir(1) is bonded in a single-bond geometry to one Bi(1) atom. The Ir(1)-Bi(1) bond length is 0.37 Å. Bi(1) is bonded in a 4-coordinate geometry to one Ir(1) and three equivalent Cl(1) atoms. All Bi(1)-Cl(1) bond lengths are 0.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 3-coordinate geometry to three equivalent Cl(1) atoms. All Cl(2)-Cl(1) bond lengths are 0.48 Å. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Bi(1) and one Cl(2) atom.