data_GaB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   3.03
_cell_angle_alpha   102.6
_cell_angle_beta   102.6
_cell_angle_gamma   113.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB2Ir
_chemical_formula_sum   'Ga1 B2 Ir1'
_cell_volume   49.34
_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
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.21  0.17  0.0  1.0
  B  B1  1  0.21  0.83  0.0  1.0
  Ir  Ir3  1  0.42  0.0  0.0  1.0

data_GaB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   113.1
_cell_angle_beta   102.6
_cell_angle_gamma   102.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB2Ir
_chemical_formula_sum   'Ga1 B2 Ir1'
_cell_volume   49.34
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.21  0.17  1.0
  B  B2  1  0.0  0.21  0.83  1.0
  Ir  Ir3  1  0.0  0.42  0.0  1.0

Ga B B Ir
Ga B B Ir 0 1 o o o 2 3 o + o 
IrGaB2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one IrGaB2 cluster. Ir(1) is bonded in a 1-coordinate geometry to one B(2) atom. The Ir(1)-B(2) bond length is 0.93 Å. Ga(1) is bonded in a 1-coordinate geometry to one B(1) and one B(2) atom. The Ga(1)-B(1) bond length is 0.93 Å. The Ga(1)-B(2) bond length is 1.39 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Ga(1) atom. In the second B site, B(2) is bonded in a distorted water-like geometry to one Ir(1) and one Ga(1) atom.