data_ZrCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26
_cell_length_b   9.26
_cell_length_c   9.26
_cell_angle_alpha   17.37
_cell_angle_beta   17.37
_cell_angle_gamma   17.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrIr2
_chemical_formula_sum   'Zr1 Cr1 Ir2'
_cell_volume   61.68
_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  Zr3  1  0.0  0.0  0.67  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.26  1.0
  Ir  Ir2  1  0.0  0.0  0.08  1.0

data_ZrCrIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.8
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCrIr2
_chemical_formula_sum   'Zr2 Cr2 Ir4'
_cell_volume   123.35
_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
  Zr  Zr0  2  0.0  0.0  0.33  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.74  1.0
  Ir  Ir3  2  0.0  0.0  0.92  1.0

Zr Cr Ir Ir
ZrCrIr2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded to six equivalent Zr(1), one Cr(1), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing ZrZr6CrIr hexagonal bipyramids. All Zr(1)-Zr(1) bond lengths are 2.80 Å. The Zr(1)-Cr(1) bond length is 3.05 Å. The Zr(1)-Ir(1) bond length is 3.83 Å. Cr(1) is bonded in a single-bond geometry to one Zr(1) and one Ir(2) atom. The Cr(1)-Ir(2) bond length is 0.78 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Zr(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 1.60 Å. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Cr(1) and one Ir(1) atom.