data_IrRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   148.66
_cell_angle_beta   131.19
_cell_angle_gamma   59.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuSe2
_chemical_formula_sum   'Ir1 Ru1 Se2'
_cell_volume   65.23
_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  0.28  0.08  1.0
  Ru  Ru1  1  0.0  0.0  0.28  1.0
  Se  Se2  1  0.49  0.0  0.2  1.0
  Se  Se3  1  0.0  0.0  0.04  1.0

data_IrRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.56
_cell_length_c   5.52
_cell_angle_alpha   114.4
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuSe2
_chemical_formula_sum   'Ir1 Ru1 Se2'
_cell_volume   65.23
_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
  Ru  Ru0  1  0.0  0.28  0.28  1.0
  Ir  Ir1  1  0.72  0.8  0.8  1.0
  Se  Se2  1  0.0  0.04  0.04  1.0
  Se  Se3  1  0.0  0.2  0.71  1.0

Ir Ru Se Se
Ir Ru Se Se 0 3 o o o 0 2 o o o 0 2 - o - 1 3 o o o 1 2 - o o 2 3 o o o 
RuIrSe2 crystallizes in the triclinic P1 space group. Ru(1) is bonded in a distorted single-bond geometry to one Se(1) and one Se(2) atom. The Ru(1)-Se(1) bond length is 2.54 Å. The Ru(1)-Se(2) bond length is 1.33 Å. Ir(1) is bonded in a single-bond geometry to one Se(2) and three equivalent Se(1) atoms. The Ir(1)-Se(2) bond length is 1.35 Å. There are a spread of Ir(1)-Se(1) bond distances ranging from 2.29-2.88 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Ru(1), three equivalent Ir(1), and one Se(2) atom. The Se(1)-Se(2) bond length is 2.23 Å. In the second Se site, Se(2) is bonded in a bent 150 degrees geometry to one Ru(1), one Ir(1), and one Se(1) atom.