data_IrOsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   152.75
_cell_angle_beta   152.75
_cell_angle_gamma   38.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOsSe
_chemical_formula_sum   'Ir1 Os1 Se1'
_cell_volume   47.4
_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  0.0  0.32  1.0
  Os  Os1  1  0.0  0.0  0.83  1.0
  Se  Se2  1  0.0  0.0  0.84  1.0

data_IrOsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   109.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrOsSe
_chemical_formula_sum   'Ir2 Os2 Se2'
_cell_volume   94.81
_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  0.32  0.0  0.32  1.0
  Os  Os1  2  0.33  0.5  0.83  1.0
  Se  Se2  2  0.34  0.5  0.84  1.0

Ir Os Se
Ir Os Se 0 0 + o + 0 0 o + + 0 2 o o - 0 2 o o o 0 1 o o - 0 1 o o o 1 2 o o o 
OsIrSe crystallizes in the monoclinic Cm space group. Os(1) is bonded in a single-bond geometry to one Ir(1) and one Se(1) atom. The Os(1)-Ir(1) bond length is 3.09 Å. The Os(1)-Se(1) bond length is 0.08 Å. Ir(1) is bonded in a 6-coordinate geometry to one Os(1), four equivalent Ir(1), and one Se(1) atom. All Ir(1)-Ir(1) bond lengths are 2.87 Å. The Ir(1)-Se(1) bond length is 2.93 Å. Se(1) is bonded in a single-bond geometry to one Os(1) and one Ir(1) atom.