data_Ir2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2AuSe
_chemical_formula_sum   'Ir2 Au1 Se1'
_cell_volume   68.51
_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  Ir1  1  0.0  0.0  0.22  1.0
  Ir  Ir2  1  0.43  0.43  0.01  1.0
  Au  Au0  1  0.43  0.43  0.53  1.0
  Se  Se3  1  0.0  0.0  0.78  1.0

data_Ir2AuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ir2AuSe
_chemical_formula_sum   'Ir4 Au2 Se2'
_cell_volume   137.03
_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  0.22  1.0
  Ir  Ir1  2  0.43  0.0  0.01  1.0
  Au  Au2  2  0.43  0.0  0.53  1.0
  Se  Se3  2  0.0  0.0  0.78  1.0

Ir Ir Au Se
Ir2AuSe crystallizes in the monoclinic Cm space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Au(1) atoms to form distorted IrIr8Au4 cuboctahedra that share corners with four equivalent Ir(1)Ir8Au4 cuboctahedra, edges with eight equivalent Au(1)Ir4Au4Se4 cuboctahedra, faces with four equivalent Au(1)Ir4Au4Se4 cuboctahedra, and faces with eight equivalent Ir(1)Ir8Au4 cuboctahedra. All Ir(1)-Ir(1) bond lengths are 2.86 Å. There are a spread of Ir(1)-Ir(2) bond distances ranging from 2.47-2.89 Å. There are a spread of Ir(1)-Au(1) bond distances ranging from 3.08-3.43 Å. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Se(1) atoms. All Ir(2)-Ir(2) bond lengths are 2.86 Å. There are a spread of Ir(2)-Se(1) bond distances ranging from 2.59-3.00 Å. Au(1) is bonded to four equivalent Ir(1), four equivalent Au(1), and four equivalent Se(1) atoms to form distorted AuIr4Au4Se4 cuboctahedra that share corners with four equivalent Au(1)Ir4Au4Se4 cuboctahedra, edges with eight equivalent Ir(1)Ir8Au4 cuboctahedra, faces with four equivalent Ir(1)Ir8Au4 cuboctahedra, and faces with eight equivalent Au(1)Ir4Au4Se4 cuboctahedra. All Au(1)-Au(1) bond lengths are 2.86 Å. There are a spread of Au(1)-Se(1) bond distances ranging from 2.77-3.16 Å. Se(1) is bonded in a 12-coordinate geometry to four equivalent Ir(2), four equivalent Au(1), and four equivalent Se(1) atoms. All Se(1)-Se(1) bond lengths are 2.86 Å.