data_InGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGeSe2
_chemical_formula_sum   'In1 Ge1 Se2'
_cell_volume   93.69
_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
  In  In1  1  0.0  0.0  0.67  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.19  0.0  0.59  1.0
  Se  Se3  1  0.19  0.0  0.74  1.0

data_InGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGeSe2
_chemical_formula_sum   'In1 Ge1 Se2'
_cell_volume   93.69
_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
  In  In0  1  0.0  0.0  0.67  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.19  0.0  0.59  1.0
  Se  Se3  1  0.19  0.0  0.74  1.0

In Ge Se Se
InGeSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one InGeSe2 cluster. In(1) is bonded in a 2-coordinate geometry to one Se(1) and one Se(2) atom. The In(1)-Se(1) bond length is 0.87 Å. The In(1)-Se(2) bond length is 0.87 Å. Ge(1) is bonded in a single-bond geometry to one Se(2) atom. The Ge(1)-Se(2) bond length is 2.00 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one In(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one In(1) and one Ge(1) atom.