data_MgIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr2Au
_chemical_formula_sum   'Mg1 Ir2 Au1'
_cell_volume   63.47
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.58  0.58  0.58  1.0
  Ir  Ir2  1  0.75  0.75  0.75  1.0
  Au  Au0  1  0.17  0.17  0.17  1.0

data_MgIr2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgIr2Au
_chemical_formula_sum   'Mg3 Ir6 Au3'
_cell_volume   190.4
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.25  1.0
  Ir  Ir2  3  0.0  0.0  0.42  1.0
  Au  Au3  3  0.0  0.0  0.83  1.0

Mg Ir Ir Au
Mg Ir Ir Au 0 3 o o o 1 2 o o o 
MgIr2Au crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1), four equivalent Ir(2), and one Au(1) atom. All Mg(1)-Ir(1) bond lengths are 2.74 Å. There are three shorter (2.74 Å) and one longer (2.75 Å) Mg(1)-Ir(2) bond length. The Mg(1)-Au(1) bond length is 1.82 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Ir(2), and three equivalent Au(1) atoms. The Ir(1)-Ir(2) bond length is 1.82 Å. All Ir(1)-Au(1) bond lengths are 2.74 Å. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to four equivalent Mg(1), one Ir(1), and three equivalent Au(1) atoms. All Ir(2)-Au(1) bond lengths are 2.74 Å. Au(1) is bonded in a single-bond geometry to one Mg(1), three equivalent Ir(1), and three equivalent Ir(2) atoms.