data_MgSbIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSbIr4
_chemical_formula_sum   'Mg1 Sb1 Ir4'
_cell_volume   104.72
_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  Mg4  1  0.0  0.0  0.0  1.0
  Sb  Sb5  1  0.87  0.87  0.87  1.0
  Ir  Ir0  1  0.8  0.8  0.68  1.0
  Ir  Ir1  1  0.8  0.68  0.8  1.0
  Ir  Ir2  1  0.68  0.8  0.8  1.0
  Ir  Ir3  1  0.68  0.68  0.68  1.0

data_MgSbIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   12.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgSbIr4
_chemical_formula_sum   'Mg3 Sb3 Ir12'
_cell_volume   314.16
_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
  Sb  Sb1  3  0.0  0.0  0.13  1.0
  Ir  Ir2  9  0.08  0.04  0.24  1.0
  Ir  Ir3  3  0.0  0.0  0.32  1.0

Mg Sb Ir Ir Ir Ir
Mg Sb Ir Ir Ir Ir 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
MgIr4Sb crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Sb(1) atom. All Mg(1)-Ir(1) bond lengths are 2.94 Å. All Mg(1)-Ir(2) bond lengths are 3.06 Å. The Mg(1)-Sb(1) bond length is 1.68 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Ir(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.15 Å. In the second Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ir(2), two equivalent Ir(1), and one Sb(1) atom. Both Ir(1)-Ir(1) bond lengths are 0.67 Å. The Ir(1)-Sb(1) bond length is 1.46 Å. Sb(1) is bonded in a distorted single-bond geometry to one Mg(1) and three equivalent Ir(1) atoms.