data_Bi2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.2
_cell_angle_alpha   105.01
_cell_angle_beta   105.01
_cell_angle_gamma   85.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2IrBr
_chemical_formula_sum   'Bi2 Ir1 Br1'
_cell_volume   102.03
_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  0.15  0.98  0.0  1.0
  Bi  Bi1  1  0.15  0.02  0.0  1.0
  Ir  Ir3  1  0.31  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Bi2IrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.2
_cell_length_b   11.3
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   105.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Bi2IrBr
_chemical_formula_sum   'Bi4 Ir2 Br2'
_cell_volume   204.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.01  0.01  0.15  1.0
  Ir  Ir1  2  -0.0  0.0  0.31  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Bi Bi Ir Br
IrBi2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one IrBi2Br cluster. Ir(1) is bonded in a 2-coordinate geometry to one Bi(1) and one Bi(2) atom. The Ir(1)-Bi(1) bond length is 0.93 Å. The Ir(1)-Bi(2) bond length is 0.90 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a single-bond geometry to one Ir(1), one Bi(2), and one Br(1) atom. The Bi(1)-Bi(2) bond length is 0.27 Å. The Bi(1)-Br(1) bond length is 0.90 Å. In the second Bi site, Bi(2) is bonded in a single-bond geometry to one Ir(1), one Bi(1), and one Br(1) atom. The Bi(2)-Br(1) bond length is 0.93 Å. Br(1) is bonded in a 2-coordinate geometry to one Bi(1) and one Bi(2) atom.