data_IrAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   4.75
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrAu2Se
_chemical_formula_sum   'Ir1 Au2 Se1'
_cell_volume   69.92
_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  0.49  0.37  0.0  1.0
  Au  Au0  1  0.0  0.37  0.47  1.0
  Au  Au1  1  0.49  0.0  0.47  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_IrAu2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.75
_cell_length_b   2.98
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   IrAu2Se
_chemical_formula_sum   'Ir1 Au2 Se1'
_cell_volume   69.92
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.37  0.5  0.0  1.0
  Au  Au1  1  0.0  0.5  0.47  1.0
  Au  Au2  1  0.37  0.0  0.47  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ir Au Au Se
Ir Au Au Se 0 3 o o o 0 3 + o o 0 1 o o - 0 1 o o o 0 1 + o o 0 0 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 1 + o o 1 3 o o o 2 3 o o o 2 3 o o + 2 3 + o o 2 2 + o o 3 3 + o o 
IrAu2Se crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 2-coordinate geometry to two equivalent Au(2), four equivalent Au(1), and two equivalent Se(1) atoms. There is one shorter (2.93 Å) and one longer (3.16 Å) Ir(1)-Au(2) bond length. There are a spread of Ir(1)-Au(1) bond distances ranging from 2.75-3.02 Å. There is one shorter (2.30 Å) and one longer (2.34 Å) Ir(1)-Se(1) bond length. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to four equivalent Ir(1) and four equivalent Au(2) atoms. There are a spread of Au(1)-Au(2) bond distances ranging from 2.30-3.34 Å. In the second Au site, Au(2) is bonded in a 12-coordinate geometry to two equivalent Ir(1), two equivalent Au(2), four equivalent Au(1), and four equivalent Se(1) atoms. Both Au(2)-Au(2) bond lengths are 2.98 Å. There are a spread of Au(2)-Se(1) bond distances ranging from 2.75-3.02 Å. Se(1) is bonded in a distorted L-shaped geometry to two equivalent Ir(1) and four equivalent Au(2) atoms.