data_GeSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeSb2Se
_chemical_formula_sum   'Ge1 Sb2 Se1'
_cell_volume   101.54
_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
  Ge  Ge0  1  0.0  0.0  0.57  1.0
  Sb  Sb1  1  0.79  0.79  0.04  1.0
  Sb  Sb2  1  0.0  0.0  0.9  1.0
  Se  Se3  1  0.79  0.79  0.45  1.0

data_GeSb2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeSb2Se
_chemical_formula_sum   'Ge2 Sb4 Se2'
_cell_volume   203.07
_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
  Ge  Ge0  2  0.0  0.0  0.57  1.0
  Sb  Sb1  2  0.0  0.0  0.9  1.0
  Sb  Sb2  2  0.29  0.5  0.04  1.0
  Se  Se3  2  0.29  0.5  0.45  1.0

Ge Sb Sb Se
Ge Sb Sb Se 0 3 - - o 1 2 + + - 
Sb2GeSe is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sb2GeSe clusters. Ge(1) is bonded in a single-bond geometry to one Sb(2) and one Se(1) atom. The Ge(1)-Sb(2) bond length is 2.62 Å. The Ge(1)-Se(1) bond length is 1.45 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 1-coordinate geometry to one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.57 Å. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Ge(1) and one Sb(1) atom. Se(1) is bonded in a single-bond geometry to one Ge(1) atom.