data_ZnSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.48
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   99.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSn2Ir
_chemical_formula_sum   'Zn1 Sn2 Ir1'
_cell_volume   83.47
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.35  0.74  0.62  1.0
  Sn  Sn2  1  0.33  0.74  0.27  1.0
  Ir  Ir0  1  0.84  0.0  0.94  1.0

data_ZnSn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.48
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   99.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSn2Ir
_chemical_formula_sum   'Zn1 Sn2 Ir1'
_cell_volume   83.47
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.33  0.74  0.27  1.0
  Sn  Sn2  1  0.35  0.74  0.62  1.0
  Ir  Ir3  1  0.84  0.0  0.94  1.0

Zn Sn Sn Ir
IrZnSn2 crystallizes in the triclinic P1 space group. Ir(1) is bonded in a single-bond geometry to one Zn(1) and two equivalent Sn(1) atoms. The Ir(1)-Zn(1) bond length is 0.61 Å. There is one shorter (2.92 Å) and one longer (3.38 Å) Ir(1)-Sn(1) bond length. Zn(1) is bonded in a single-bond geometry to one Ir(1) and one Sn(2) atom. The Zn(1)-Sn(2) bond length is 2.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one Sn(2), and four equivalent Sn(1) atoms. The Sn(1)-Sn(2) bond length is 2.78 Å. There are two shorter (3.04 Å) and two longer (3.48 Å) Sn(1)-Sn(1) bond lengths. In the second Sn site, Sn(2) is bonded in a distorted single-bond geometry to one Zn(1) and one Sn(1) atom.