The material described by Cu2InGa(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent Cu(2)Te2Se2 tetrahedra, corners with four equivalent In(1)Te2Se2 tetrahedra, and corners with four equivalent Ga(1)Te2Se2 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra, corners with four equivalent In(1)Te2Se2 tetrahedra, and corners with four equivalent Ga(1)Te2Se2 tetrahedra. In(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form InTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra, corners with four equivalent Cu(2)Te2Se2 tetrahedra, and corners with four equivalent Ga(1)Te2Se2 tetrahedra. Ga(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra, corners with four equivalent Cu(2)Te2Se2 tetrahedra, and corners with four equivalent In(1)Te2Se2 tetrahedra. Te(1) is bonded to one Cu(1), one Cu(2), one In(1), and one Ga(1) atom to form TeInGaCu2 tetrahedra that share corners with four equivalent Te(1)InGaCu2 tetrahedra and corners with eight equivalent Se(1)InGaCu2 tetrahedra. Se(1) is bonded to one Cu(1), one Cu(2), one In(1), and one Ga(1) atom to form SeInGaCu2 tetrahedra that share corners with four equivalent Se(1)InGaCu2 tetrahedra and corners with eight equivalent Te(1)InGaCu2 tetrahedra. is represented by the CIF card [CIF]
data_InGaCu2(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.004
_cell_length_c   7.344
_cell_angle_alpha   66.002
_cell_angle_beta   65.991
_cell_angle_gamma   90.316
_symmetry_Int_Tables_number   1
_cell_volume   216.445
_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  0.509  0.509  0.982  1.0
  Ga  Ga1  1  0.242  0.742  0.517  1.0
  Cu  Cu2  1  0.742  0.242  0.516  1.0
  Cu  Cu3  1  0.009  0.009  0.981  1.0
  Te  Te4  1  0.095  0.107  0.261  1.0
  Te  Te5  1  0.643  0.632  0.261  1.0
  Se  Se6  1  0.365  0.896  0.741  1.0
  Se  Se7  1  0.894  0.363  0.741  1.0
[/CIF]
.
The material described by Cu2InGa(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent Cu(2)Te2Se2 tetrahedra, corners with four equivalent In(1)Te2Se2 tetrahedra, and corners with four equivalent Ga(1)Te2Se2 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra, corners with four equivalent In(1)Te2Se2 tetrahedra, and corners with four equivalent Ga(1)Te2Se2 tetrahedra. In(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form InTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra, corners with four equivalent Cu(2)Te2Se2 tetrahedra, and corners with four equivalent Ga(1)Te2Se2 tetrahedra. Ga(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra, corners with four equivalent Cu(2)Te2Se2 tetrahedra, and corners with four equivalent In(1)Te2Se2 tetrahedra. Te(1) is bonded to one Cu(1), one Cu(2), one In(1), and one Ga(1) atom to form TeInGaCu2 tetrahedra that share corners with four equivalent Te(1)InGaCu2 tetrahedra and corners with eight equivalent Se(1)InGaCu2 tetrahedra. Se(1) is bonded to one Cu(1), one Cu(2), one In(1), and one Ga(1) atom to form SeInGaCu2 tetrahedra that share corners with four equivalent Se(1)InGaCu2 tetrahedra and corners with eight equivalent Te(1)InGaCu2 tetrahedra. is represented by the CIF card [CIF]
data_InGaCu2(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.004
_cell_length_c   7.344
_cell_angle_alpha   66.002
_cell_angle_beta   65.991
_cell_angle_gamma   90.316
_symmetry_Int_Tables_number   1
_cell_volume   216.445
_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  0.509  0.509  0.982  1.0
  Ga  Ga1  1  0.242  0.742  0.517  1.0
  Cu  Cu2  1  0.742  0.242  0.516  1.0
  Cu  Cu3  1  0.009  0.009  0.981  1.0
  Te  Te4  1  0.095  0.107  0.261  1.0
  Te  Te5  1  0.643  0.632  0.261  1.0
  Se  Se6  1  0.365  0.896  0.741  1.0
  Se  Se7  1  0.894  0.363  0.741  1.0
[/CIF]
.