data_IrPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   152.89
_cell_angle_beta   134.03
_cell_angle_gamma   54.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPt2Br
_chemical_formula_sum   'Ir1 Pt2 Br1'
_cell_volume   68.86
_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  0.0  0.3  1.0
  Pt  Pt2  1  0.0  0.33  0.38  1.0
  Pt  Pt3  1  0.4  0.0  0.92  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_IrPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.65
_cell_length_c   5.96
_cell_angle_alpha   112.99
_cell_angle_beta   103.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPt2Br
_chemical_formula_sum   'Ir1 Pt2 Br1'
_cell_volume   68.86
_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  0.7  0.7  0.7  1.0
  Pt  Pt1  1  0.48  0.08  0.48  1.0
  Pt  Pt2  1  0.62  0.94  0.94  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ir Pt Pt Br
IrPt2Br crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 2-coordinate geometry to one Pt(1), two equivalent Pt(2), and one Br(1) atom. The Ir(1)-Pt(1) bond length is 1.52 Å. There is one shorter (2.59 Å) and one longer (2.64 Å) Ir(1)-Pt(2) bond length. The Ir(1)-Br(1) bond length is 1.80 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Br(1) atoms. There is one shorter (1.05 Å) and one longer (1.83 Å) Pt(1)-Br(1) bond length. In the second Pt site, Pt(2) is bonded in a 5-coordinate geometry to two equivalent Ir(1), two equivalent Pt(2), and one Br(1) atom. Both Pt(2)-Pt(2) bond lengths are 2.79 Å. The Pt(2)-Br(1) bond length is 2.72 Å. Br(1) is bonded in a 4-coordinate geometry to one Ir(1), one Pt(2), and two equivalent Pt(1) atoms.