data_CuB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   138.73
_cell_angle_beta   138.73
_cell_angle_gamma   59.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Ir
_chemical_formula_sum   'Cu1 B2 Ir1'
_cell_volume   39.75
_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
  Cu  Cu2  1  0.0  0.0  0.92  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.59  0.0  0.96  1.0
  Ir  Ir3  1  0.0  0.59  0.96  1.0

data_CuB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   4.52
_cell_angle_alpha   110.64
_cell_angle_beta   110.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Ir
_chemical_formula_sum   'Cu1 B2 Ir1'
_cell_volume   39.75
_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
  Cu  Cu0  1  0.08  0.0  0.08  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.04  0.0  0.63  1.0
  Ir  Ir3  1  0.63  0.59  0.63  1.0

Cu B B Ir
Cu B B Ir 0 1 o o + 0 2 - o o 0 3 o - o 1 2 - o - 1 3 o - - 2 3 + - o 
IrCuB2 crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 6-coordinate geometry to one Cu(1), one B(1), and four equivalent B(2) atoms. The Ir(1)-Cu(1) bond length is 2.54 Å. The Ir(1)-B(1) bond length is 1.71 Å. There are a spread of Ir(1)-B(2) bond distances ranging from 1.83-2.67 Å. Cu(1) is bonded in a single-bond geometry to one Ir(1), one B(1), and one B(2) atom. The Cu(1)-B(1) bond length is 0.37 Å. The Cu(1)-B(2) bond length is 2.54 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Ir(1), one Cu(1), and one B(2) atom. The B(1)-B(2) bond length is 1.71 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to four equivalent Ir(1), one Cu(1), and one B(1) atom.