The material structure described by Ir2Sn3S3 crystallizes in the cubic Pm-3 space group. Ir(1) is bonded to three equivalent Sn(1) and three equivalent S(1) atoms to form distorted corner-sharing IrSn3S3 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. Sn(1) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent Sn(1) atoms. S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn3Ir2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.921
_cell_length_b   8.921
_cell_length_c   8.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   709.986
_cell_formula_units_Z   4
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  0.675  0.000  0.161  1.0
  Sn  Sn1  1  0.325  0.000  0.839  1.0
  Sn  Sn2  1  0.325  0.000  0.161  1.0
  Sn  Sn3  1  0.675  0.000  0.839  1.0
  Sn  Sn4  1  0.161  0.675  0.000  1.0
  Sn  Sn5  1  0.839  0.325  0.000  1.0
  Sn  Sn6  1  0.161  0.325  0.000  1.0
  Sn  Sn7  1  0.839  0.675  0.000  1.0
  Sn  Sn8  1  0.000  0.161  0.675  1.0
  Sn  Sn9  1  0.000  0.839  0.325  1.0
  Sn  Sn10  1  0.000  0.161  0.325  1.0
  Sn  Sn11  1  0.000  0.839  0.675  1.0
  Ir  Ir12  1  0.723  0.277  0.277  1.0
  Ir  Ir13  1  0.277  0.277  0.723  1.0
  Ir  Ir14  1  0.277  0.723  0.277  1.0
  Ir  Ir15  1  0.723  0.723  0.723  1.0
  Ir  Ir16  1  0.277  0.723  0.723  1.0
  Ir  Ir17  1  0.723  0.723  0.277  1.0
  Ir  Ir18  1  0.723  0.277  0.723  1.0
  Ir  Ir19  1  0.277  0.277  0.277  1.0
  S  S20  1  0.182  0.500  0.628  1.0
  S  S21  1  0.818  0.500  0.372  1.0
  S  S22  1  0.818  0.500  0.628  1.0
  S  S23  1  0.182  0.500  0.372  1.0
  S  S24  1  0.628  0.182  0.500  1.0
  S  S25  1  0.372  0.818  0.500  1.0
  S  S26  1  0.628  0.818  0.500  1.0
  S  S27  1  0.372  0.182  0.500  1.0
  S  S28  1  0.500  0.628  0.182  1.0
  S  S29  1  0.500  0.372  0.818  1.0
  S  S30  1  0.500  0.628  0.818  1.0
  S  S31  1  0.500  0.372  0.182  1.0
[/CIF]
.
The material structure described by Ir2Sn3S3 crystallizes in the cubic Pm-3 space group. Ir(1) is bonded to three equivalent Sn(1) and three equivalent S(1) atoms to form distorted corner-sharing IrSn3S3 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. Sn(1) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent Sn(1) atoms. S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn3Ir2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.921
_cell_length_b   8.921
_cell_length_c   8.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   709.986
_cell_formula_units_Z   4
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  0.675  0.000  0.161  1.0
  Sn  Sn1  1  0.325  0.000  0.839  1.0
  Sn  Sn2  1  0.325  0.000  0.161  1.0
  Sn  Sn3  1  0.675  0.000  0.839  1.0
  Sn  Sn4  1  0.161  0.675  0.000  1.0
  Sn  Sn5  1  0.839  0.325  0.000  1.0
  Sn  Sn6  1  0.161  0.325  0.000  1.0
  Sn  Sn7  1  0.839  0.675  0.000  1.0
  Sn  Sn8  1  0.000  0.161  0.675  1.0
  Sn  Sn9  1  0.000  0.839  0.325  1.0
  Sn  Sn10  1  0.000  0.161  0.325  1.0
  Sn  Sn11  1  0.000  0.839  0.675  1.0
  Ir  Ir12  1  0.723  0.277  0.277  1.0
  Ir  Ir13  1  0.277  0.277  0.723  1.0
  Ir  Ir14  1  0.277  0.723  0.277  1.0
  Ir  Ir15  1  0.723  0.723  0.723  1.0
  Ir  Ir16  1  0.277  0.723  0.723  1.0
  Ir  Ir17  1  0.723  0.723  0.277  1.0
  Ir  Ir18  1  0.723  0.277  0.723  1.0
  Ir  Ir19  1  0.277  0.277  0.277  1.0
  S  S20  1  0.182  0.500  0.628  1.0
  S  S21  1  0.818  0.500  0.372  1.0
  S  S22  1  0.818  0.500  0.628  1.0
  S  S23  1  0.182  0.500  0.372  1.0
  S  S24  1  0.628  0.182  0.500  1.0
  S  S25  1  0.372  0.818  0.500  1.0
  S  S26  1  0.628  0.818  0.500  1.0
  S  S27  1  0.372  0.182  0.500  1.0
  S  S28  1  0.500  0.628  0.182  1.0
  S  S29  1  0.500  0.372  0.818  1.0
  S  S30  1  0.500  0.628  0.818  1.0
  S  S31  1  0.500  0.372  0.182  1.0
[/CIF]
.