data_IrPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   120.82
_cell_angle_beta   120.82
_cell_angle_gamma   88.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPd2Br
_chemical_formula_sum   'Ir1 Pd2 Br1'
_cell_volume   66.15
_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  0.25  0.0  0.63  1.0
  Pd  Pd2  1  0.0  0.0  0.26  1.0
  Pd  Pd3  1  0.0  0.25  0.63  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_IrPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.56
_cell_angle_alpha   119.59
_cell_angle_beta   119.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPd2Br
_chemical_formula_sum   'Ir1 Pd2 Br1'
_cell_volume   66.15
_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  0.37  0.0  0.62  1.0
  Pd  Pd1  1  0.62  0.25  0.62  1.0
  Pd  Pd2  1  0.74  0.0  0.74  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ir Pd Pd Br
Ir Pd Pd Br 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 
IrPd2Br crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 4-coordinate geometry to one Pd(1), one Pd(2), and two equivalent Br(1) atoms. The Ir(1)-Pd(1) bond length is 1.47 Å. The Ir(1)-Pd(2) bond length is 1.60 Å. There is one shorter (2.47 Å) and one longer (2.93 Å) Ir(1)-Br(1) bond length. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Ir(1), one Pd(2), and one Br(1) atom. The Pd(1)-Pd(2) bond length is 1.47 Å. The Pd(1)-Br(1) bond length is 1.20 Å. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to one Ir(1), one Pd(1), and two equivalent Br(1) atoms. There is one shorter (2.47 Å) and one longer (2.93 Å) Pd(2)-Br(1) bond length. Br(1) is bonded in a single-bond geometry to two equivalent Ir(1), one Pd(1), and two equivalent Pd(2) atoms.