data_YMgAlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgAlIr
_chemical_formula_sum   'Y1 Mg1 Al1 Ir1'
_cell_volume   72.35
_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
  Y  Y3  1  0.96  0.96  0.96  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.31  0.31  0.31  1.0
  Ir  Ir1  1  0.65  0.65  0.65  1.0

data_YMgAlIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMgAlIr
_chemical_formula_sum   'Y3 Mg3 Al3 Ir3'
_cell_volume   217.06
_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
  Y  Y0  3  0.0  0.0  0.04  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Al  Al2  3  0.0  0.0  0.69  1.0
  Ir  Ir3  3  0.0  0.0  0.35  1.0

Y Mg Al Ir
Y Mg Al Ir 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 0 3 + o o 0 3 o + o 0 3 o o + 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
MgYIrAl crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to one Y(1), three equivalent Ir(1), and three equivalent Al(1) atoms. The Mg(1)-Y(1) bond length is 0.45 Å. All Mg(1)-Ir(1) bond lengths are 2.70 Å. All Mg(1)-Al(1) bond lengths are 2.72 Å. Y(1) is bonded in a single-bond geometry to one Mg(1), four equivalent Ir(1), and three equivalent Al(1) atoms. There are three shorter (2.72 Å) and one longer (3.52 Å) Y(1)-Ir(1) bond length. All Y(1)-Al(1) bond lengths are 2.70 Å. Ir(1) is bonded in a distorted q6 geometry to three equivalent Mg(1), four equivalent Y(1), and three equivalent Al(1) atoms. All Ir(1)-Al(1) bond lengths are 2.70 Å. Al(1) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Y(1), and three equivalent Ir(1) atoms.