data_Zr2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.27
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrCl
_chemical_formula_sum   'Zr2 Ir1 Cl1'
_cell_volume   79.99
_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
  Zr  Zr2  1  0.96  0.63  0.62  1.0
  Zr  Zr3  1  0.08  0.63  0.2  1.0
  Ir  Ir1  1  0.52  0.0  0.91  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.27
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrCl
_chemical_formula_sum   'Zr2 Ir1 Cl1'
_cell_volume   79.99
_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
  Zr  Zr0  1  0.08  0.63  0.2  1.0
  Zr  Zr1  1  0.96  0.63  0.62  1.0
  Ir  Ir2  1  0.52  0.0  0.91  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Zr Ir Cl
Zr2IrCl crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to one Zr(2), four equivalent Zr(1), four equivalent Ir(1), and one Cl(1) atom. The Zr(1)-Zr(2) bond length is 3.27 Å. There are two shorter (3.13 Å) and two longer (3.27 Å) Zr(1)-Zr(1) bond lengths. There are a spread of Zr(1)-Ir(1) bond distances ranging from 2.93-3.54 Å. The Zr(1)-Cl(1) bond length is 3.24 Å. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to one Zr(1) and two equivalent Cl(1) atoms. There is one shorter (1.98 Å) and one longer (2.61 Å) Zr(2)-Cl(1) bond length. Ir(1) is bonded in a distorted bent 120 degrees geometry to four equivalent Zr(1) and two equivalent Cl(1) atoms. There is one shorter (1.66 Å) and one longer (1.79 Å) Ir(1)-Cl(1) bond length. Cl(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Zr(2), and two equivalent Ir(1) atoms.