The material structure described by CuGaS2 crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Ga(1), one S(1), and three equivalent S(2) atoms to form distorted CuGaS4 tetrahedra that share corners with three equivalent S(1)Ga3Cu tetrahedra and corners with six equivalent Cu(1)GaS4 tetrahedra. Ga(1) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent S(1), and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent Ga(1) atoms to form SGa3Cu tetrahedra that share corners with three equivalent Cu(1)GaS4 tetrahedra and corners with six equivalent S(1)Ga3Cu tetrahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_GaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.279
_cell_length_b   6.279
_cell_length_c   6.279
_cell_angle_alpha   34.594
_cell_angle_beta   34.594
_cell_angle_gamma   34.594
_symmetry_Int_Tables_number   1
_cell_volume   71.201
_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
  Ga  Ga0  1  0.996  0.996  0.996  1.0
  Cu  Cu1  1  0.137  0.137  0.137  1.0
  S  S2  1  0.266  0.266  0.266  1.0
  S  S3  1  0.754  0.754  0.754  1.0
[/CIF]
.
The material structure described by CuGaS2 crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Ga(1), one S(1), and three equivalent S(2) atoms to form distorted CuGaS4 tetrahedra that share corners with three equivalent S(1)Ga3Cu tetrahedra and corners with six equivalent Cu(1)GaS4 tetrahedra. Ga(1) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent S(1), and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent Ga(1) atoms to form SGa3Cu tetrahedra that share corners with three equivalent Cu(1)GaS4 tetrahedra and corners with six equivalent S(1)Ga3Cu tetrahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_GaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.279
_cell_length_b   6.279
_cell_length_c   6.279
_cell_angle_alpha   34.594
_cell_angle_beta   34.594
_cell_angle_gamma   34.594
_symmetry_Int_Tables_number   1
_cell_volume   71.201
_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
  Ga  Ga0  1  0.996  0.996  0.996  1.0
  Cu  Cu1  1  0.137  0.137  0.137  1.0
  S  S2  1  0.266  0.266  0.266  1.0
  S  S3  1  0.754  0.754  0.754  1.0
[/CIF]
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