data_Al4BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4BIr
_chemical_formula_sum   'Al4 B1 Ir1'
_cell_volume   88.21
_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
  Al  Al0  1  0.42  0.65  0.42  1.0
  Al  Al1  1  0.65  0.42  0.42  1.0
  Al  Al2  1  0.65  0.65  0.65  1.0
  Al  Al3  1  0.42  0.42  0.65  1.0
  B  B4  1  0.0  0.0  0.0  1.0
  Ir  Ir5  1  0.3  0.3  0.3  1.0

data_Al4BIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4BIr
_chemical_formula_sum   'Al12 B3 Ir3'
_cell_volume   264.64
_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
  Al  Al0  9  0.08  0.16  0.51  1.0
  Al  Al1  3  0.0  0.0  0.35  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.7  1.0

Al Al Al Al B Ir
Al Al Al Al B Ir 0 3 o o o 0 1 o o o 0 2 o o o 0 4 + + o 0 4 o + + 0 4 o + o 0 5 o + o 0 5 o o o 1 3 o o o 1 2 o o o 1 4 + + o 1 4 + o + 1 4 + o o 1 5 + o o 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 4 o + + 2 5 + o o 2 5 o + o 2 5 o o + 3 4 + o + 3 4 o + + 3 4 o o + 3 5 o o + 3 5 o o o 4 5 - o o 4 5 o - o 4 5 o o - 
IrAl4B crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 12-coordinate geometry to three equivalent Al(2), six equivalent Al(1), and three equivalent B(1) atoms. All Ir(1)-Al(2) bond lengths are 2.89 Å. There are three shorter (2.47 Å) and three longer (2.79 Å) Ir(1)-Al(1) bond lengths. All Ir(1)-B(1) bond lengths are 2.91 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to two equivalent Ir(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 2.03 Å. Both Al(1)-Al(1) bond lengths are 1.17 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Al(1) atoms. B(1) is bonded in a 3-coordinate geometry to three equivalent Ir(1) atoms.