data_CrIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr3
_chemical_formula_sum   'Cr1 Ir3'
_cell_volume   55.49
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.34  1.0
  Ir  Ir2  1  0.0  0.57  0.03  1.0
  Ir  Ir3  1  0.0  0.57  0.65  1.0

data_CrIr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.72
_cell_length_b   4.71
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrIr3
_chemical_formula_sum   'Cr2 Ir6'
_cell_volume   110.99
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.34  1.0
  Ir  Ir2  2  0.07  0.5  0.03  1.0
  Ir  Ir3  2  0.07  0.5  0.65  1.0

Cr Ir Ir Ir
Ir3Cr crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a distorted bent 150 degrees geometry to one Ir(1), two equivalent Ir(2), and two equivalent Ir(3) atoms. The Cr(1)-Ir(1) bond length is 2.95 Å. There is one shorter (1.21 Å) and one longer (1.57 Å) Cr(1)-Ir(2) bond length. There is one shorter (3.28 Å) and one longer (3.44 Å) Cr(1)-Ir(3) bond length. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 11-coordinate geometry to one Cr(1), two equivalent Ir(2), two equivalent Ir(3), and six equivalent Ir(1) atoms. There is one shorter (2.91 Å) and one longer (3.08 Å) Ir(1)-Ir(2) bond length. There is one shorter (2.91 Å) and one longer (3.08 Å) Ir(1)-Ir(3) bond length. All Ir(1)-Ir(1) bond lengths are 2.72 Å. In the second Ir site, Ir(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1) and two equivalent Ir(1) atoms. In the third Ir site, Ir(3) is bonded in a 10-coordinate geometry to two equivalent Cr(1), two equivalent Ir(1), and six equivalent Ir(3) atoms. All Ir(3)-Ir(3) bond lengths are 2.72 Å.