data_Sn2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.53
_cell_angle_alpha   90.0
_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   82.37
_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  0.65  0.65  0.07  1.0
  Sn  Sn3  1  0.65  0.65  0.47  1.0
  Ir  Ir0  1  0.0  0.0  0.77  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sn2IrSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2IrSe
_chemical_formula_sum   'Sn4 Ir2 Se2'
_cell_volume   164.74
_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
  Sn  Sn0  2  0.15  0.5  0.07  1.0
  Sn  Sn1  2  0.15  0.5  0.47  1.0
  Ir  Ir2  2  0.0  0.0  0.77  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Sn Sn Ir Se
Sn Sn Ir Se 0 3 + + o 0 1 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 o o + 
IrSn2Se crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a distorted single-bond geometry to three equivalent Sn(2) and one Se(1) atom. There is one shorter (2.78 Å) and two longer (3.33 Å) Ir(1)-Sn(2) bond lengths. The Ir(1)-Se(1) bond length is 1.75 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 1-coordinate geometry to one Sn(2) and one Se(1) atom. The Sn(1)-Sn(2) bond length is 3.03 Å. The Sn(1)-Se(1) bond length is 1.70 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 3.31 Å. Se(1) is bonded in a 2-coordinate geometry to one Ir(1) and one Sn(1) atom.