data_AlBIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   3.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlBIr
_chemical_formula_sum   'Al1 B1 Ir1'
_cell_volume   41.02
_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  0.37  0.37  0.37  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.74  0.74  0.74  1.0

data_AlBIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlBIr
_chemical_formula_sum   'Al3 B3 Ir3'
_cell_volume   123.06
_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  3  0.0  0.0  0.63  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.26  1.0

Al B Ir
Al B Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 - o - 1 2 o - - 
IrAlB crystallizes in the trigonal R3m space group. Ir(1) is bonded to three equivalent Al(1) and four equivalent B(1) atoms to form distorted IrAl3B4 hexagonal pyramids that share corners with three equivalent B(1)Al3Ir4 hexagonal pyramids, corners with six equivalent Ir(1)Al3B4 hexagonal pyramids, edges with three equivalent B(1)Al3Ir4 hexagonal pyramids, and edges with six equivalent Ir(1)Al3B4 hexagonal pyramids. All Ir(1)-Al(1) bond lengths are 2.26 Å. There are three shorter (2.33 Å) and one longer (2.49 Å) Ir(1)-B(1) bond length. Al(1) is bonded in a hexagonal planar geometry to three equivalent Ir(1) and three equivalent B(1) atoms. All Al(1)-B(1) bond lengths are 2.26 Å. B(1) is bonded to four equivalent Ir(1) and three equivalent Al(1) atoms to form distorted BAl3Ir4 hexagonal pyramids that share corners with three equivalent Ir(1)Al3B4 hexagonal pyramids, corners with six equivalent B(1)Al3Ir4 hexagonal pyramids, edges with three equivalent Ir(1)Al3B4 hexagonal pyramids, and edges with six equivalent B(1)Al3Ir4 hexagonal pyramids.