data_Ir2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   150.56
_cell_angle_beta   130.57
_cell_angle_gamma   58.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2WBr
_chemical_formula_sum   'Ir2 W1 Br1'
_cell_volume   66.47
_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  Ir1  1  0.0  0.36  0.91  1.0
  Ir  Ir2  1  0.0  0.0  0.69  1.0
  W  W3  1  0.43  0.0  0.92  1.0
  Br  Br0  1  0.0  0.0  0.16  1.0

data_Ir2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.72
_cell_length_c   5.64
_cell_angle_alpha   114.72
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2WBr
_chemical_formula_sum   'Ir2 W1 Br1'
_cell_volume   66.47
_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  Ir0  1  0.09  0.45  0.45  1.0
  Ir  Ir1  1  0.31  0.31  0.31  1.0
  W  W2  1  0.52  0.08  0.52  1.0
  Br  Br3  1  0.84  0.84  0.84  1.0

Ir Ir W Br
WIr2Br crystallizes in the triclinic P1 space group. W(1) is bonded in a distorted linear geometry to one Ir(2) and one Br(1) atom. The W(1)-Ir(2) bond length is 1.88 Å. The W(1)-Br(1) bond length is 2.53 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent Ir(2) and two equivalent Br(1) atoms. There is one shorter (1.12 Å) and one longer (2.17 Å) Ir(1)-Ir(2) bond length. There is one shorter (2.48 Å) and one longer (2.65 Å) Ir(1)-Br(1) bond length. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to one W(1), two equivalent Ir(1), and one Br(1) atom. The Ir(2)-Br(1) bond length is 2.67 Å. Br(1) is bonded in a 4-coordinate geometry to one W(1), one Ir(2), and two equivalent Ir(1) atoms.