The material structure described by CuGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Te(1) atoms to form CuTe4 tetrahedra that share corners with four equivalent Cu(1)Te4 tetrahedra and corners with eight equivalent Ga(1)Te4 tetrahedra. Ga(1) is bonded to four equivalent Te(1) atoms to form GaTe4 tetrahedra that share corners with four equivalent Ga(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. Te(1) is bonded to two equivalent Cu(1) and two equivalent Ga(1) atoms to form corner-sharing TeGa2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_GaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   6.025
_cell_length_c   7.369
_cell_angle_alpha   114.131
_cell_angle_beta   114.131
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.290
_cell_formula_units_Z   2
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
  Ga  Ga0  1  0.500  0.500  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Te  Te4  1  0.364  0.375  0.250  1.0
  Te  Te5  1  0.125  0.636  0.750  1.0
  Te  Te6  1  0.625  0.114  0.750  1.0
  Te  Te7  1  0.886  0.875  0.250  1.0
[/CIF]
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The material structure described by CuGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Te(1) atoms to form CuTe4 tetrahedra that share corners with four equivalent Cu(1)Te4 tetrahedra and corners with eight equivalent Ga(1)Te4 tetrahedra. Ga(1) is bonded to four equivalent Te(1) atoms to form GaTe4 tetrahedra that share corners with four equivalent Ga(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. Te(1) is bonded to two equivalent Cu(1) and two equivalent Ga(1) atoms to form corner-sharing TeGa2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_GaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   6.025
_cell_length_c   7.369
_cell_angle_alpha   114.131
_cell_angle_beta   114.131
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.290
_cell_formula_units_Z   2
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
  Ga  Ga0  1  0.500  0.500  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Te  Te4  1  0.364  0.375  0.250  1.0
  Te  Te5  1  0.125  0.636  0.750  1.0
  Te  Te6  1  0.625  0.114  0.750  1.0
  Te  Te7  1  0.886  0.875  0.250  1.0
[/CIF]
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