data_IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrCl
_chemical_formula_sum   'Ir4 Cl4'
_cell_volume   137.49
_cell_formula_units_Z   4
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  Ir4  1  0.27  0.85  0.9  1.0
  Ir  Ir5  1  0.32  0.32  0.32  1.0
  Ir  Ir6  1  0.9  0.27  0.85  1.0
  Ir  Ir7  1  0.85  0.9  0.27  1.0
  Cl  Cl0  1  0.89  0.47  0.27  1.0
  Cl  Cl1  1  0.69  0.69  0.69  1.0
  Cl  Cl2  1  0.27  0.89  0.47  1.0
  Cl  Cl3  1  0.47  0.27  0.89  1.0

data_IrCl
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   IrCl
_chemical_formula_sum   'Ir12 Cl12'
_cell_volume   412.48
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Ir  Ir0  9  0.18  0.4  0.67  1.0
  Ir  Ir1  3  0.0  0.0  0.32  1.0
  Cl  Cl2  9  0.01  0.61  0.88  1.0
  Cl  Cl3  3  0.0  0.0  0.69  1.0

Ir Ir Ir Ir Cl Cl Cl Cl
Ir Ir Ir Ir Cl Cl Cl Cl 0 5 o o o 0 7 o + o 0 6 o o o 1 6 o - o 1 4 - o o 1 7 o o - 2 5 o o o 2 4 o o + 2 7 o o o 3 5 o o o 3 6 + o o 3 4 o o o 4 5 o o o 5 7 o o o 5 6 o o o 
IrCl crystallizes in the trigonal R3 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Cl(2) and two equivalent Cl(1) atoms. The Ir(1)-Cl(2) bond length is 2.57 Å. There is one shorter (2.21 Å) and one longer (2.44 Å) Ir(1)-Cl(1) bond length. In the second Ir site, Ir(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cl(1) atoms. All Ir(2)-Cl(1) bond lengths are 2.35 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ir(2) and two equivalent Ir(1) atoms. In the second Cl site, Cl(2) is bonded in a trigonal planar geometry to three equivalent Ir(1) atoms.