data_CuIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrSe2
_chemical_formula_sum   'Cu1 Ir1 Se2'
_cell_volume   64.35
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.97  0.0  0.0  1.0
  Se  Se2  1  0.48  0.27  0.57  1.0
  Se  Se3  1  0.48  0.73  0.57  1.0

data_CuIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   98.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrSe2
_chemical_formula_sum   'Cu1 Ir1 Se2'
_cell_volume   64.35
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.97  0.0  1.0
  Se  Se2  1  0.57  0.48  0.27  1.0
  Se  Se3  1  0.57  0.48  0.73  1.0

Cu Ir Se Se
IrCuSe2 crystallizes in the triclinic P1 space group. Ir(1) is bonded in a single-bond geometry to one Cu(1), two equivalent Se(1), and two equivalent Se(2) atoms. The Ir(1)-Cu(1) bond length is 0.14 Å. There is one shorter (3.01 Å) and one longer (3.22 Å) Ir(1)-Se(1) bond length. There is one shorter (2.73 Å) and one longer (2.95 Å) Ir(1)-Se(2) bond length. Cu(1) is bonded in a single-bond geometry to one Ir(1), one Se(2), and two equivalent Se(1) atoms. The Cu(1)-Se(2) bond length is 3.01 Å. There is one shorter (2.73 Å) and one longer (2.95 Å) Cu(1)-Se(1) bond length. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ir(1), two equivalent Cu(1), and two equivalent Se(2) atoms. There is one shorter (2.10 Å) and one longer (2.46 Å) Se(1)-Se(2) bond length. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Ir(1), one Cu(1), and two equivalent Se(1) atoms.