data_IrOs4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOs4Cl
_chemical_formula_sum   'Ir1 Os4 Cl1'
_cell_volume   98.47
_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  0.5  0.5  0.5  1.0
  Os  Os2  1  0.58  0.75  0.58  1.0
  Os  Os3  1  0.75  0.58  0.58  1.0
  Os  Os4  1  0.75  0.75  0.75  1.0
  Os  Os5  1  0.58  0.58  0.75  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_IrOs4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   IrOs4Cl
_chemical_formula_sum   'Ir3 Os12 Cl3'
_cell_volume   295.42
_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
  Os  Os0  9  0.06  0.11  0.36  1.0
  Os  Os1  3  0.0  0.0  0.25  1.0
  Ir  Ir2  3  0.0  0.0  0.5  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ir Os Os Os Os Cl
Os4IrCl crystallizes in the trigonal R3m space group. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 2-coordinate geometry to one Os(2), two equivalent Os(1), one Ir(1), and two equivalent Cl(1) atoms. The Os(1)-Os(2) bond length is 1.53 Å. Both Os(1)-Os(1) bond lengths are 0.89 Å. The Os(1)-Ir(1) bond length is 1.84 Å. Both Os(1)-Cl(1) bond lengths are 2.80 Å. In the second Os site, Os(2) is bonded in a 4-coordinate geometry to three equivalent Os(1), three equivalent Ir(1), and one Cl(1) atom. All Os(2)-Ir(1) bond lengths are 3.16 Å. The Os(2)-Cl(1) bond length is 3.17 Å. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Os(1) and three equivalent Os(2) atoms. Cl(1) is bonded in a 7-coordinate geometry to one Os(2) and six equivalent Os(1) atoms.