data_CoIrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIrSe3
_chemical_formula_sum   'Co1 Ir1 Se3'
_cell_volume   118.1
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.45  0.45  0.45  1.0
  Se  Se2  1  0.45  0.0  0.45  1.0
  Se  Se3  1  0.45  0.45  0.0  1.0
  Se  Se4  1  0.0  0.45  0.45  1.0

data_CoIrSe3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoIrSe3
_chemical_formula_sum   'Co3 Ir3 Se9'
_cell_volume   354.3
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.45  1.0
  Se  Se2  9  0.03  0.52  0.97  1.0

Co Ir Se Se Se
Co Ir Se Se Se 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 0 1 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
IrCoSe3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ir(1) is bonded to six equivalent Se(1) atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.22 Å) and three longer (2.68 Å) Ir(1)-Se(1) bond lengths. Co(1) is bonded in a 3-coordinate geometry to three equivalent Se(1) atoms. All Co(1)-Se(1) bond lengths are 3.14 Å. Se(1) is bonded in a distorted T-shaped geometry to two equivalent Ir(1) and one Co(1) atom.