The compound described by CsGaTe2 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 Te(2), one Te(3), one Te(4), two equivalent Te(1), and three equivalent Te(5) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Te(2), one Te(3), one Te(5), two equivalent Te(1), and three equivalent Te(4) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Te(1), one Te(3), one Te(4), and one Te(5) atom to form corner-sharing GaTe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Te(1), one Te(2), one Te(4), and one Te(5) atom to form corner-sharing GaTe4 tetrahedra. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Ga(1), and one Ga(2) atom. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ga(2) atoms. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ga(1) atoms. In the fourth Te site, Te(4) is bonded to one Cs(1), three equivalent Cs(2), one Ga(1), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth Te site, Te(5) is bonded to one Cs(2), three equivalent Cs(1), one Ga(1), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF card [CIF]
data_CsGaTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.494
_cell_length_b   8.494
_cell_length_c   18.131
_cell_angle_alpha   83.279
_cell_angle_beta   83.280
_cell_angle_gamma   89.899
_symmetry_Int_Tables_number   1
_cell_volume   1290.034
_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  0.775  0.150  0.401  1.0
  Cs  Cs1  1  0.850  0.225  0.099  1.0
  Cs  Cs2  1  0.225  0.850  0.599  1.0
  Cs  Cs3  1  0.150  0.775  0.901  1.0
  Cs  Cs4  1  0.349  0.223  0.107  1.0
  Cs  Cs5  1  0.777  0.651  0.393  1.0
  Cs  Cs6  1  0.652  0.777  0.893  1.0
  Cs  Cs7  1  0.223  0.348  0.607  1.0
  Ga  Ga8  1  0.293  0.915  0.329  1.0
  Ga  Ga9  1  0.579  0.707  0.172  1.0
  Ga  Ga10  1  0.293  0.421  0.328  1.0
  Ga  Ga11  1  0.421  0.293  0.828  1.0
  Ga  Ga12  1  0.707  0.579  0.672  1.0
  Ga  Ga13  1  0.085  0.708  0.171  1.0
  Ga  Ga14  1  0.708  0.085  0.671  1.0
  Ga  Ga15  1  0.915  0.292  0.829  1.0
  Te  Te16  1  0.947  0.572  0.751  1.0
  Te  Te17  1  0.428  0.053  0.749  1.0
  Te  Te18  1  0.053  0.428  0.249  1.0
  Te  Te19  1  0.572  0.428  0.250  1.0
  Te  Te20  1  0.572  0.947  0.251  1.0
  Te  Te21  1  0.947  0.053  0.750  1.0
  Te  Te22  1  0.053  0.947  0.250  1.0
  Te  Te23  1  0.428  0.572  0.750  1.0
  Te  Te24  1  0.730  0.356  0.581  1.0
  Te  Te25  1  0.644  0.270  0.919  1.0
  Te  Te26  1  0.270  0.644  0.419  1.0
  Te  Te27  1  0.356  0.730  0.081  1.0
  Te  Te28  1  0.146  0.271  0.917  1.0
  Te  Te29  1  0.729  0.854  0.583  1.0
  Te  Te30  1  0.854  0.730  0.083  1.0
  Te  Te31  1  0.270  0.146  0.418  1.0
[/CIF]
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The compound described by CsGaTe2 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 Te(2), one Te(3), one Te(4), two equivalent Te(1), and three equivalent Te(5) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Te(2), one Te(3), one Te(5), two equivalent Te(1), and three equivalent Te(4) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Te(1), one Te(3), one Te(4), and one Te(5) atom to form corner-sharing GaTe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Te(1), one Te(2), one Te(4), and one Te(5) atom to form corner-sharing GaTe4 tetrahedra. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Ga(1), and one Ga(2) atom. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ga(2) atoms. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ga(1) atoms. In the fourth Te site, Te(4) is bonded to one Cs(1), three equivalent Cs(2), one Ga(1), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth Te site, Te(5) is bonded to one Cs(2), three equivalent Cs(1), one Ga(1), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF card [CIF]
data_CsGaTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.494
_cell_length_b   8.494
_cell_length_c   18.131
_cell_angle_alpha   83.279
_cell_angle_beta   83.280
_cell_angle_gamma   89.899
_symmetry_Int_Tables_number   1
_cell_volume   1290.034
_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  0.775  0.150  0.401  1.0
  Cs  Cs1  1  0.850  0.225  0.099  1.0
  Cs  Cs2  1  0.225  0.850  0.599  1.0
  Cs  Cs3  1  0.150  0.775  0.901  1.0
  Cs  Cs4  1  0.349  0.223  0.107  1.0
  Cs  Cs5  1  0.777  0.651  0.393  1.0
  Cs  Cs6  1  0.652  0.777  0.893  1.0
  Cs  Cs7  1  0.223  0.348  0.607  1.0
  Ga  Ga8  1  0.293  0.915  0.329  1.0
  Ga  Ga9  1  0.579  0.707  0.172  1.0
  Ga  Ga10  1  0.293  0.421  0.328  1.0
  Ga  Ga11  1  0.421  0.293  0.828  1.0
  Ga  Ga12  1  0.707  0.579  0.672  1.0
  Ga  Ga13  1  0.085  0.708  0.171  1.0
  Ga  Ga14  1  0.708  0.085  0.671  1.0
  Ga  Ga15  1  0.915  0.292  0.829  1.0
  Te  Te16  1  0.947  0.572  0.751  1.0
  Te  Te17  1  0.428  0.053  0.749  1.0
  Te  Te18  1  0.053  0.428  0.249  1.0
  Te  Te19  1  0.572  0.428  0.250  1.0
  Te  Te20  1  0.572  0.947  0.251  1.0
  Te  Te21  1  0.947  0.053  0.750  1.0
  Te  Te22  1  0.053  0.947  0.250  1.0
  Te  Te23  1  0.428  0.572  0.750  1.0
  Te  Te24  1  0.730  0.356  0.581  1.0
  Te  Te25  1  0.644  0.270  0.919  1.0
  Te  Te26  1  0.270  0.644  0.419  1.0
  Te  Te27  1  0.356  0.730  0.081  1.0
  Te  Te28  1  0.146  0.271  0.917  1.0
  Te  Te29  1  0.729  0.854  0.583  1.0
  Te  Te30  1  0.854  0.730  0.083  1.0
  Te  Te31  1  0.270  0.146  0.418  1.0
[/CIF]
.