data_IrPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPtSe2
_chemical_formula_sum   'Ir1 Pt1 Se2'
_cell_volume   66.11
_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  0.0  0.25  1.0
  Se  Se2  1  0.59  0.59  0.94  1.0
  Se  Se3  1  0.59  0.59  0.56  1.0

data_IrPtSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrPtSe2
_chemical_formula_sum   'Ir2 Pt2 Se4'
_cell_volume   132.21
_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  0.0  0.0  0.25  1.0
  Se  Se2  2  0.09  0.5  0.56  1.0
  Se  Se3  2  0.09  0.5  0.94  1.0

Ir Pt Se Se
IrPtSe2 crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a 5-coordinate geometry to one Pt(1) and four equivalent Se(1) atoms. The Ir(1)-Pt(1) bond length is 1.64 Å. There are a spread of Ir(1)-Se(1) bond distances ranging from 1.87-2.70 Å. Pt(1) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Se(2) atoms. There is one shorter (2.72 Å) and two longer (3.05 Å) Pt(1)-Se(2) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to four equivalent Ir(1) and one Se(2) atom. The Se(1)-Se(2) bond length is 2.48 Å. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Pt(1) and one Se(1) atom.