The crystal structure described by CuGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent Ga(1) atoms to form corner-sharing SGa2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.314
_cell_length_b   5.314
_cell_length_c   6.465
_cell_angle_alpha   114.269
_cell_angle_beta   114.269
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.551
_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  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.875  0.875  0.250  1.0
  S  S5  1  0.625  0.125  0.750  1.0
  S  S6  1  0.375  0.375  0.250  1.0
  S  S7  1  0.125  0.625  0.750  1.0
[/CIF]
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The crystal structure described by CuGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent Ga(1) atoms to form corner-sharing SGa2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.314
_cell_length_b   5.314
_cell_length_c   6.465
_cell_angle_alpha   114.269
_cell_angle_beta   114.269
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.551
_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  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.875  0.875  0.250  1.0
  S  S5  1  0.625  0.125  0.750  1.0
  S  S6  1  0.375  0.375  0.250  1.0
  S  S7  1  0.125  0.625  0.750  1.0
[/CIF]
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