data_MgSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Ir
_chemical_formula_sum   'Mg1 Sn2 Ir1'
_cell_volume   83.5
_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  Mg1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.62  0.62  0.28  1.0
  Sn  Sn3  1  0.62  0.62  0.67  1.0
  Ir  Ir0  1  0.0  0.0  0.98  1.0

data_MgSn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSn2Ir
_chemical_formula_sum   'Mg2 Sn4 Ir2'
_cell_volume   167.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Mg0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.12  0.5  0.28  1.0
  Sn  Sn2  2  0.12  0.5  0.67  1.0
  Ir  Ir3  2  0.0  0.0  0.98  1.0

Mg Sn Sn Ir
Mg Sn Sn Ir 0 3 o o - 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 2 o - - 0 2 - o - 0 2 - - - 1 3 o + - 1 3 + o - 1 3 + + - 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
MgIrSn2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a single-bond geometry to one Ir(1) and one Sn(1) atom. The Mg(1)-Ir(1) bond length is 0.17 Å. The Mg(1)-Sn(1) bond length is 2.84 Å. Ir(1) is bonded in a single-bond geometry to one Mg(1) and three equivalent Sn(2) atoms. There is one shorter (2.98 Å) and two longer (3.38 Å) Ir(1)-Sn(2) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 1-coordinate geometry to one Mg(1) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 3.12 Å. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to three equivalent Ir(1), one Sn(1), and four equivalent Sn(2) atoms. All Sn(2)-Sn(2) bond lengths are 3.24 Å.