data_Sn2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.4
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   91.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2IrSe
_chemical_formula_sum   'Sn2 Ir1 Se1'
_cell_volume   80.55
_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
  Sn  Sn2  1  0.82  0.7  0.73  1.0
  Sn  Sn3  1  0.62  0.7  0.88  1.0
  Ir  Ir0  1  0.93  0.0  0.3  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sn2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.58
_cell_length_c   6.61
_cell_angle_alpha   91.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2IrSe
_chemical_formula_sum   'Sn2 Ir1 Se1'
_cell_volume   80.55
_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
  Sn  Sn0  1  0.3  0.18  0.27  1.0
  Sn  Sn1  1  0.3  0.38  0.12  1.0
  Ir  Ir2  1  0.0  0.07  0.7  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sn Sn Ir Se
IrSn2Se crystallizes in the triclinic P1 space group. Ir(1) is bonded in a distorted single-bond geometry to one Sn(1) and one Se(1) atom. The Ir(1)-Sn(1) bond length is 3.04 Å. The Ir(1)-Se(1) bond length is 2.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one Ir(1), one Sn(2), and one Se(1) atom. The Sn(1)-Sn(2) bond length is 1.20 Å. The Sn(1)-Se(1) bond length is 2.12 Å. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Sn(1) and three equivalent Se(1) atoms. There are a spread of Sn(2)-Se(1) bond distances ranging from 1.87-2.86 Å. Se(1) is bonded in a 2-coordinate geometry to one Ir(1), one Sn(1), and three equivalent Sn(2) atoms.