The material described by CsInSe2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), one Se(5), two equivalent Se(2), and three equivalent Se(4) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), one Se(4), two equivalent Se(2), and three equivalent Se(5) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form corner-sharing InSe4 tetrahedra. In the second In site, In(2) is bonded to one Se(2), one Se(3), one Se(4), and one Se(5) atom to form corner-sharing InSe4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one In(1), and one In(2) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(2) atoms. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one In(1), and one In(2) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.288
_cell_length_b   8.288
_cell_length_c   17.198
_cell_angle_alpha   83.053
_cell_angle_beta   83.053
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   1164.084
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.651  0.276  0.395  1.0
  Cs  Cs1  1  0.724  0.349  0.105  1.0
  Cs  Cs2  1  0.349  0.724  0.605  1.0
  Cs  Cs3  1  0.276  0.651  0.895  1.0
  Cs  Cs4  1  0.277  0.152  0.891  1.0
  Cs  Cs5  1  0.848  0.723  0.609  1.0
  Cs  Cs6  1  0.723  0.848  0.109  1.0
  Cs  Cs7  1  0.152  0.277  0.391  1.0
  In  In8  1  0.585  0.209  0.666  1.0
  In  In9  1  0.791  0.415  0.834  1.0
  In  In10  1  0.415  0.791  0.334  1.0
  In  In11  1  0.209  0.585  0.166  1.0
  In  In12  1  0.082  0.208  0.667  1.0
  In  In13  1  0.792  0.918  0.833  1.0
  In  In14  1  0.918  0.792  0.333  1.0
  In  In15  1  0.208  0.082  0.167  1.0
  Se  Se16  1  0.552  0.448  0.750  1.0
  Se  Se17  1  0.448  0.552  0.250  1.0
  Se  Se18  1  0.551  0.926  0.750  1.0
  Se  Se19  1  0.074  0.449  0.750  1.0
  Se  Se20  1  0.449  0.074  0.250  1.0
  Se  Se21  1  0.926  0.551  0.250  1.0
  Se  Se22  1  0.074  0.926  0.750  1.0
  Se  Se23  1  0.926  0.074  0.250  1.0
  Se  Se24  1  0.357  0.233  0.573  1.0
  Se  Se25  1  0.767  0.643  0.927  1.0
  Se  Se26  1  0.643  0.767  0.427  1.0
  Se  Se27  1  0.233  0.357  0.073  1.0
  Se  Se28  1  0.858  0.232  0.572  1.0
  Se  Se29  1  0.768  0.142  0.928  1.0
  Se  Se30  1  0.142  0.768  0.428  1.0
  Se  Se31  1  0.232  0.858  0.072  1.0
[/CIF]
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The material described by CsInSe2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), one Se(5), two equivalent Se(2), and three equivalent Se(4) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), one Se(4), two equivalent Se(2), and three equivalent Se(5) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form corner-sharing InSe4 tetrahedra. In the second In site, In(2) is bonded to one Se(2), one Se(3), one Se(4), and one Se(5) atom to form corner-sharing InSe4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one In(1), and one In(2) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(2) atoms. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one In(1), and one In(2) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.288
_cell_length_b   8.288
_cell_length_c   17.198
_cell_angle_alpha   83.053
_cell_angle_beta   83.053
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   1164.084
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.651  0.276  0.395  1.0
  Cs  Cs1  1  0.724  0.349  0.105  1.0
  Cs  Cs2  1  0.349  0.724  0.605  1.0
  Cs  Cs3  1  0.276  0.651  0.895  1.0
  Cs  Cs4  1  0.277  0.152  0.891  1.0
  Cs  Cs5  1  0.848  0.723  0.609  1.0
  Cs  Cs6  1  0.723  0.848  0.109  1.0
  Cs  Cs7  1  0.152  0.277  0.391  1.0
  In  In8  1  0.585  0.209  0.666  1.0
  In  In9  1  0.791  0.415  0.834  1.0
  In  In10  1  0.415  0.791  0.334  1.0
  In  In11  1  0.209  0.585  0.166  1.0
  In  In12  1  0.082  0.208  0.667  1.0
  In  In13  1  0.792  0.918  0.833  1.0
  In  In14  1  0.918  0.792  0.333  1.0
  In  In15  1  0.208  0.082  0.167  1.0
  Se  Se16  1  0.552  0.448  0.750  1.0
  Se  Se17  1  0.448  0.552  0.250  1.0
  Se  Se18  1  0.551  0.926  0.750  1.0
  Se  Se19  1  0.074  0.449  0.750  1.0
  Se  Se20  1  0.449  0.074  0.250  1.0
  Se  Se21  1  0.926  0.551  0.250  1.0
  Se  Se22  1  0.074  0.926  0.750  1.0
  Se  Se23  1  0.926  0.074  0.250  1.0
  Se  Se24  1  0.357  0.233  0.573  1.0
  Se  Se25  1  0.767  0.643  0.927  1.0
  Se  Se26  1  0.643  0.767  0.427  1.0
  Se  Se27  1  0.233  0.357  0.073  1.0
  Se  Se28  1  0.858  0.232  0.572  1.0
  Se  Se29  1  0.768  0.142  0.928  1.0
  Se  Se30  1  0.142  0.768  0.428  1.0
  Se  Se31  1  0.232  0.858  0.072  1.0
[/CIF]
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