data_BH3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH3Ir
_chemical_formula_sum   'B1 H3 Ir1'
_cell_volume   30.95
_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
  B  B3  1  0.0  0.0  0.0  1.0
  H  H0  1  0.0  0.57  0.0  1.0
  H  H1  1  0.0  0.0  0.57  1.0
  H  H2  1  0.57  0.0  0.0  1.0
  Ir  Ir4  1  0.57  0.57  0.57  1.0

data_BH3Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BH3Ir
_chemical_formula_sum   'B3 H9 Ir3'
_cell_volume   92.86
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  B  B0  3  0.0  0.0  0.0  1.0
  H  H1  9  0.05  0.52  0.52  1.0
  Ir  Ir2  3  0.0  0.0  0.57  1.0

B H H H Ir
IrBH3 crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 9-coordinate geometry to nine equivalent H(1) atoms. There are three shorter (1.91 Å) and six longer (2.24 Å) Ir(1)-H(1) bond lengths. B(1) is bonded to six equivalent H(1) atoms to form distorted corner-sharing BH6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (1.35 Å) and three longer (1.79 Å) B(1)-H(1) bond lengths. H(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1) and two equivalent B(1) atoms.