data_IrPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   150.55
_cell_angle_beta   61.37
_cell_angle_gamma   127.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPt3
_chemical_formula_sum   'Ir1 Pt3'
_cell_volume   61.85
_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  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.38  0.19  1.0
  Pt  Pt2  1  0.0  0.67  0.02  1.0
  Pt  Pt3  1  0.38  0.29  0.79  1.0

data_IrPt3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.8
_cell_length_c   5.43
_cell_angle_alpha   116.26
_cell_angle_beta   104.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPt3
_chemical_formula_sum   'Ir1 Pt3'
_cell_volume   61.85
_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  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.02  0.35  0.35  1.0
  Pt  Pt2  1  0.19  0.81  0.81  1.0
  Pt  Pt3  1  0.79  0.5  0.88  1.0

Ir Pt Pt Pt
Ir Pt Pt Pt 0 1 o o o 0 2 o - o 0 3 o o - 1 3 o + o 1 3 o o - 
Pt3Ir crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 1-coordinate geometry to one Pt(1), one Pt(2), and two equivalent Pt(3) atoms. The Ir(1)-Pt(1) bond length is 1.29 Å. The Ir(1)-Pt(2) bond length is 1.88 Å. There is one shorter (2.23 Å) and one longer (2.78 Å) Ir(1)-Pt(3) bond length. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted single-bond geometry to one Ir(1) and two equivalent Pt(3) atoms. There is one shorter (2.07 Å) and one longer (2.29 Å) Pt(1)-Pt(3) bond length. In the second Pt site, Pt(2) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Pt(3) atoms. There are a spread of Pt(2)-Pt(3) bond distances ranging from 2.87-2.90 Å. In the third Pt site, Pt(3) is bonded in a 9-coordinate geometry to two equivalent Ir(1), two equivalent Pt(1), two equivalent Pt(3), and three equivalent Pt(2) atoms. Both Pt(3)-Pt(3) bond lengths are 2.76 Å.