data_IrPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   120.98
_cell_angle_beta   120.98
_cell_angle_gamma   88.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPtBr2
_chemical_formula_sum   'Ir1 Pt1 Br2'
_cell_volume   72.14
_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  Ir2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.0  0.31  0.68  1.0
  Br  Br1  1  0.31  0.0  0.68  1.0

data_IrPtBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   134.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrPtBr2
_chemical_formula_sum   'Ir2 Pt2 Br4'
_cell_volume   144.28
_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
  Ir  Ir0  2  0.0  0.0  0.0  1.0
  Pt  Pt1  2  0.13  0.5  0.63  1.0
  Br  Br2  4  0.47  0.16  0.63  1.0

Ir Pt Br Br
Ir Pt Br Br 0 1 o o o 1 2 o o o 1 3 o o o 
IrPtBr2 crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a 5-coordinate geometry to one Pt(1) and four equivalent Br(1) atoms. The Ir(1)-Pt(1) bond length is 1.74 Å. There are two shorter (2.57 Å) and two longer (2.77 Å) Ir(1)-Br(1) bond lengths. Pt(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Br(1) atoms. Both Pt(1)-Br(1) bond lengths are 1.45 Å. Br(1) is bonded in a distorted single-bond geometry to two equivalent Ir(1) and one Pt(1) atom.