The material structure described by In2Se3 crystallizes in the hexagonal P6_5 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Se(3) and two equivalent Se(1) atoms. In the second In site, In(2) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted corner-sharing InSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one In(2) and one Se(3) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one In(1), two equivalent In(2), and one Se(2) atom. is represented by the CIF file [CIF]
data_In2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.187
_cell_length_b   8.187
_cell_length_c   21.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1247.022
_cell_formula_units_Z   6
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  0.300  0.041  0.468  1.0
  In  In1  1  0.041  0.741  0.634  1.0
  In  In2  1  0.339  0.023  0.132  1.0
  In  In3  1  0.316  0.339  0.965  1.0
  In  In4  1  0.684  0.661  0.465  1.0
  In  In5  1  0.700  0.959  0.968  1.0
  In  In6  1  0.741  0.700  0.801  1.0
  In  In7  1  0.259  0.300  0.301  1.0
  In  In8  1  0.977  0.316  0.798  1.0
  In  In9  1  0.959  0.259  0.134  1.0
  In  In10  1  0.661  0.977  0.632  1.0
  In  In11  1  0.023  0.684  0.298  1.0
  Se  Se12  1  0.971  0.651  0.501  1.0
  Se  Se13  1  0.611  0.329  0.004  1.0
  Se  Se14  1  0.665  0.658  0.338  1.0
  Se  Se15  1  0.389  0.671  0.504  1.0
  Se  Se16  1  0.671  0.282  0.671  1.0
  Se  Se17  1  0.651  0.680  0.667  1.0
  Se  Se18  1  0.342  0.007  0.005  1.0
  Se  Se19  1  0.329  0.718  0.171  1.0
  Se  Se20  1  0.007  0.665  0.172  1.0
  Se  Se21  1  0.658  0.993  0.505  1.0
  Se  Se22  1  0.993  0.335  0.672  1.0
  Se  Se23  1  0.335  0.342  0.838  1.0
  Se  Se24  1  0.282  0.611  0.837  1.0
  Se  Se25  1  0.029  0.349  0.001  1.0
  Se  Se26  1  0.680  0.029  0.834  1.0
  Se  Se27  1  0.320  0.971  0.334  1.0
  Se  Se28  1  0.718  0.389  0.337  1.0
  Se  Se29  1  0.349  0.320  0.167  1.0
[/CIF]
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The material structure described by In2Se3 crystallizes in the hexagonal P6_5 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Se(3) and two equivalent Se(1) atoms. In the second In site, In(2) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted corner-sharing InSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one In(2) and one Se(3) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one In(1), two equivalent In(2), and one Se(2) atom. is represented by the CIF file [CIF]
data_In2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.187
_cell_length_b   8.187
_cell_length_c   21.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1247.022
_cell_formula_units_Z   6
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  0.300  0.041  0.468  1.0
  In  In1  1  0.041  0.741  0.634  1.0
  In  In2  1  0.339  0.023  0.132  1.0
  In  In3  1  0.316  0.339  0.965  1.0
  In  In4  1  0.684  0.661  0.465  1.0
  In  In5  1  0.700  0.959  0.968  1.0
  In  In6  1  0.741  0.700  0.801  1.0
  In  In7  1  0.259  0.300  0.301  1.0
  In  In8  1  0.977  0.316  0.798  1.0
  In  In9  1  0.959  0.259  0.134  1.0
  In  In10  1  0.661  0.977  0.632  1.0
  In  In11  1  0.023  0.684  0.298  1.0
  Se  Se12  1  0.971  0.651  0.501  1.0
  Se  Se13  1  0.611  0.329  0.004  1.0
  Se  Se14  1  0.665  0.658  0.338  1.0
  Se  Se15  1  0.389  0.671  0.504  1.0
  Se  Se16  1  0.671  0.282  0.671  1.0
  Se  Se17  1  0.651  0.680  0.667  1.0
  Se  Se18  1  0.342  0.007  0.005  1.0
  Se  Se19  1  0.329  0.718  0.171  1.0
  Se  Se20  1  0.007  0.665  0.172  1.0
  Se  Se21  1  0.658  0.993  0.505  1.0
  Se  Se22  1  0.993  0.335  0.672  1.0
  Se  Se23  1  0.335  0.342  0.838  1.0
  Se  Se24  1  0.282  0.611  0.837  1.0
  Se  Se25  1  0.029  0.349  0.001  1.0
  Se  Se26  1  0.680  0.029  0.834  1.0
  Se  Se27  1  0.320  0.971  0.334  1.0
  Se  Se28  1  0.718  0.389  0.337  1.0
  Se  Se29  1  0.349  0.320  0.167  1.0
[/CIF]
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