The material structure described by Ir2Ge3Se3 is Skutterudite-derived structured and crystallizes in the cubic Pm-3 space group. Ir(1) is bonded to three equivalent Ge(1) and three equivalent Se(1) atoms to form corner-sharing IrGe3Se3 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Ge(1) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent Ge(1) atoms. Se(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ir(1) and two equivalent Se(1) atoms. is represented by the CIF card [CIF]
data_Ge3Ir2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.754
_cell_length_b   8.754
_cell_length_c   8.754
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.740
_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
  Ge  Ge0  1  0.671  0.000  0.141  1.0
  Ge  Ge1  1  0.329  0.000  0.859  1.0
  Ge  Ge2  1  0.329  0.000  0.141  1.0
  Ge  Ge3  1  0.671  0.000  0.859  1.0
  Ge  Ge4  1  0.141  0.671  0.000  1.0
  Ge  Ge5  1  0.859  0.329  0.000  1.0
  Ge  Ge6  1  0.141  0.329  0.000  1.0
  Ge  Ge7  1  0.859  0.671  0.000  1.0
  Ge  Ge8  1  0.000  0.141  0.671  1.0
  Ge  Ge9  1  0.000  0.859  0.329  1.0
  Ge  Ge10  1  0.000  0.141  0.329  1.0
  Ge  Ge11  1  0.000  0.859  0.671  1.0
  Ir  Ir12  1  0.745  0.255  0.255  1.0
  Ir  Ir13  1  0.255  0.255  0.745  1.0
  Ir  Ir14  1  0.255  0.745  0.255  1.0
  Ir  Ir15  1  0.745  0.745  0.745  1.0
  Ir  Ir16  1  0.255  0.745  0.745  1.0
  Ir  Ir17  1  0.745  0.745  0.255  1.0
  Ir  Ir18  1  0.745  0.255  0.745  1.0
  Ir  Ir19  1  0.255  0.255  0.255  1.0
  Se  Se20  1  0.161  0.500  0.649  1.0
  Se  Se21  1  0.839  0.500  0.351  1.0
  Se  Se22  1  0.839  0.500  0.649  1.0
  Se  Se23  1  0.161  0.500  0.351  1.0
  Se  Se24  1  0.649  0.161  0.500  1.0
  Se  Se25  1  0.351  0.839  0.500  1.0
  Se  Se26  1  0.649  0.839  0.500  1.0
  Se  Se27  1  0.351  0.161  0.500  1.0
  Se  Se28  1  0.500  0.649  0.161  1.0
  Se  Se29  1  0.500  0.351  0.839  1.0
  Se  Se30  1  0.500  0.649  0.839  1.0
  Se  Se31  1  0.500  0.351  0.161  1.0
[/CIF]
.
The material structure described by Ir2Ge3Se3 is Skutterudite-derived structured and crystallizes in the cubic Pm-3 space group. Ir(1) is bonded to three equivalent Ge(1) and three equivalent Se(1) atoms to form corner-sharing IrGe3Se3 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Ge(1) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent Ge(1) atoms. Se(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ir(1) and two equivalent Se(1) atoms. is represented by the CIF card [CIF]
data_Ge3Ir2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.754
_cell_length_b   8.754
_cell_length_c   8.754
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.740
_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
  Ge  Ge0  1  0.671  0.000  0.141  1.0
  Ge  Ge1  1  0.329  0.000  0.859  1.0
  Ge  Ge2  1  0.329  0.000  0.141  1.0
  Ge  Ge3  1  0.671  0.000  0.859  1.0
  Ge  Ge4  1  0.141  0.671  0.000  1.0
  Ge  Ge5  1  0.859  0.329  0.000  1.0
  Ge  Ge6  1  0.141  0.329  0.000  1.0
  Ge  Ge7  1  0.859  0.671  0.000  1.0
  Ge  Ge8  1  0.000  0.141  0.671  1.0
  Ge  Ge9  1  0.000  0.859  0.329  1.0
  Ge  Ge10  1  0.000  0.141  0.329  1.0
  Ge  Ge11  1  0.000  0.859  0.671  1.0
  Ir  Ir12  1  0.745  0.255  0.255  1.0
  Ir  Ir13  1  0.255  0.255  0.745  1.0
  Ir  Ir14  1  0.255  0.745  0.255  1.0
  Ir  Ir15  1  0.745  0.745  0.745  1.0
  Ir  Ir16  1  0.255  0.745  0.745  1.0
  Ir  Ir17  1  0.745  0.745  0.255  1.0
  Ir  Ir18  1  0.745  0.255  0.745  1.0
  Ir  Ir19  1  0.255  0.255  0.255  1.0
  Se  Se20  1  0.161  0.500  0.649  1.0
  Se  Se21  1  0.839  0.500  0.351  1.0
  Se  Se22  1  0.839  0.500  0.649  1.0
  Se  Se23  1  0.161  0.500  0.351  1.0
  Se  Se24  1  0.649  0.161  0.500  1.0
  Se  Se25  1  0.351  0.839  0.500  1.0
  Se  Se26  1  0.649  0.839  0.500  1.0
  Se  Se27  1  0.351  0.161  0.500  1.0
  Se  Se28  1  0.500  0.649  0.161  1.0
  Se  Se29  1  0.500  0.351  0.839  1.0
  Se  Se30  1  0.500  0.649  0.839  1.0
  Se  Se31  1  0.500  0.351  0.161  1.0
[/CIF]
.