data_Mn4SnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4SnIr
_chemical_formula_sum   'Mn4 Sn1 Ir1'
_cell_volume   77.21
_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
  Mn  Mn1  1  0.54  0.54  0.22  1.0
  Mn  Mn2  1  0.54  0.22  0.54  1.0
  Mn  Mn3  1  0.22  0.54  0.54  1.0
  Mn  Mn4  1  0.22  0.22  0.22  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.69  0.69  0.69  1.0

data_Mn4SnIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4SnIr
_chemical_formula_sum   'Mn12 Sn3 Ir3'
_cell_volume   231.62
_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
  Mn  Mn0  9  0.21  0.11  0.57  1.0
  Mn  Mn1  3  0.0  0.0  0.78  1.0
  Sn  Sn2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.31  1.0

Mn Mn Mn Mn Sn Ir
Mn4IrSn crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), one Ir(1), and three equivalent Sn(1) atoms. Both Mn(1)-Mn(1) bond lengths are 1.53 Å. The Mn(1)-Ir(1) bond length is 2.08 Å. There are two shorter (2.71 Å) and one longer (3.31 Å) Mn(1)-Sn(1) bond length. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to four equivalent Sn(1) atoms. There is one shorter (2.57 Å) and three longer (3.07 Å) Mn(2)-Sn(1) bond lengths. Ir(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) and three equivalent Sn(1) atoms. All Ir(1)-Sn(1) bond lengths are 2.77 Å. Sn(1) is bonded in a 16-coordinate geometry to four equivalent Mn(2), nine equivalent Mn(1), and three equivalent Ir(1) atoms.