data_In2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   145.35
_cell_angle_beta   145.35
_cell_angle_gamma   49.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2AsSe
_chemical_formula_sum   'In2 As1 Se1'
_cell_volume   100.14
_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  0.02  0.0  0.07  1.0
  In  In2  1  0.0  0.0  0.15  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.02  0.07  1.0

data_In2AsSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   6.78
_cell_angle_alpha   107.32
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2AsSe
_chemical_formula_sum   'In2 As1 Se1'
_cell_volume   100.14
_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  0.07  0.06  0.06  1.0
  In  In1  1  0.15  0.15  0.15  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.06  0.07  0.06  1.0

In In As Se
In2AsSe is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one In2AsSe cluster. There are two inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to one In(2), one As(1), and one Se(1) atom. The In(1)-In(2) bond length is 0.60 Å. The In(1)-As(1) bond length is 0.40 Å. The In(1)-Se(1) bond length is 0.10 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one In(1) and one Se(1) atom. The In(2)-Se(1) bond length is 0.60 Å. As(1) is bonded in a 2-coordinate geometry to one In(1) and one Se(1) atom. The As(1)-Se(1) bond length is 0.40 Å. Se(1) is bonded in a single-bond geometry to one In(1), one In(2), and one As(1) atom.