data_AlNiIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiIr4
_chemical_formula_sum   'Al1 Ni1 Ir4'
_cell_volume   94.68
_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  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.43  0.43  0.43  1.0
  Ir  Ir1  1  0.52  0.52  0.71  1.0
  Ir  Ir2  1  0.52  0.71  0.52  1.0
  Ir  Ir3  1  0.71  0.52  0.52  1.0
  Ir  Ir4  1  0.71  0.71  0.71  1.0

data_AlNiIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlNiIr4
_chemical_formula_sum   'Al3 Ni3 Ir12'
_cell_volume   284.05
_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  0.0  1.0
  Ni  Ni1  3  0.0  0.0  0.57  1.0
  Ir  Ir2  9  0.06  0.13  0.41  1.0
  Ir  Ir3  3  0.0  0.0  0.29  1.0

Al Ni Ir Ir Ir Ir
Ir4NiAl crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a distorted q6 geometry to three equivalent Ir(1), three equivalent Ni(1), and three equivalent Al(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.69 Å. All Ir(2)-Ni(1) bond lengths are 3.01 Å. All Ir(2)-Al(1) bond lengths are 3.01 Å. In the second Ir site, Ir(1) is bonded in a 2-coordinate geometry to one Ir(2), two equivalent Ir(1), two equivalent Ni(1), and two equivalent Al(1) atoms. Both Ir(1)-Ir(1) bond lengths are 0.98 Å. There is one shorter (2.08 Å) and one longer (3.23 Å) Ir(1)-Ni(1) bond length. Both Ir(1)-Al(1) bond lengths are 2.90 Å. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Ir(2), six equivalent Ir(1), and three equivalent Al(1) atoms. All Ni(1)-Al(1) bond lengths are 3.18 Å. Al(1) is bonded in a 12-coordinate geometry to three equivalent Ir(2), six equivalent Ir(1), and three equivalent Ni(1) atoms.