The material structure described by CsGaSe3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Ga(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form corner-sharing GaSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ga(1) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to four equivalent Cs(1) and two equivalent Ga(1) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_CsGaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.152
_cell_length_b   6.773
_cell_length_c   7.815
_cell_angle_alpha   73.899
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   668.818
_cell_formula_units_Z   4
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  0.581  0.785  0.747  1.0
  Cs  Cs1  1  0.081  0.715  0.253  1.0
  Cs  Cs2  1  0.419  0.215  0.253  1.0
  Cs  Cs3  1  0.919  0.285  0.747  1.0
  Ga  Ga4  1  0.728  0.855  0.183  1.0
  Ga  Ga5  1  0.228  0.645  0.817  1.0
  Ga  Ga6  1  0.272  0.145  0.817  1.0
  Ga  Ga7  1  0.772  0.355  0.183  1.0
  Se  Se8  1  0.922  0.153  0.293  1.0
  Se  Se9  1  0.422  0.347  0.707  1.0
  Se  Se10  1  0.078  0.847  0.707  1.0
  Se  Se11  1  0.578  0.653  0.293  1.0
  Se  Se12  1  0.327  0.814  0.995  1.0
  Se  Se13  1  0.827  0.686  0.005  1.0
  Se  Se14  1  0.673  0.186  0.005  1.0
  Se  Se15  1  0.173  0.314  0.995  1.0
  Se  Se16  1  0.825  0.862  0.447  1.0
  Se  Se17  1  0.325  0.638  0.553  1.0
  Se  Se18  1  0.175  0.138  0.553  1.0
  Se  Se19  1  0.675  0.362  0.447  1.0
[/CIF]
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The material structure described by CsGaSe3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Ga(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form corner-sharing GaSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ga(1) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to four equivalent Cs(1) and two equivalent Ga(1) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_CsGaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.152
_cell_length_b   6.773
_cell_length_c   7.815
_cell_angle_alpha   73.899
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   668.818
_cell_formula_units_Z   4
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  0.581  0.785  0.747  1.0
  Cs  Cs1  1  0.081  0.715  0.253  1.0
  Cs  Cs2  1  0.419  0.215  0.253  1.0
  Cs  Cs3  1  0.919  0.285  0.747  1.0
  Ga  Ga4  1  0.728  0.855  0.183  1.0
  Ga  Ga5  1  0.228  0.645  0.817  1.0
  Ga  Ga6  1  0.272  0.145  0.817  1.0
  Ga  Ga7  1  0.772  0.355  0.183  1.0
  Se  Se8  1  0.922  0.153  0.293  1.0
  Se  Se9  1  0.422  0.347  0.707  1.0
  Se  Se10  1  0.078  0.847  0.707  1.0
  Se  Se11  1  0.578  0.653  0.293  1.0
  Se  Se12  1  0.327  0.814  0.995  1.0
  Se  Se13  1  0.827  0.686  0.005  1.0
  Se  Se14  1  0.673  0.186  0.005  1.0
  Se  Se15  1  0.173  0.314  0.995  1.0
  Se  Se16  1  0.825  0.862  0.447  1.0
  Se  Se17  1  0.325  0.638  0.553  1.0
  Se  Se18  1  0.175  0.138  0.553  1.0
  Se  Se19  1  0.675  0.362  0.447  1.0
[/CIF]
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