The structure described by CuAlS2 crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 5-coordinate geometry to one Al(1), one S(1), and three equivalent S(2) atoms. Al(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 Al(1) atoms to form distorted corner-sharing SAl3Cu tetrahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.363
_cell_length_b   6.363
_cell_length_c   6.363
_cell_angle_alpha   32.976
_cell_angle_beta   32.976
_cell_angle_gamma   32.976
_symmetry_Int_Tables_number   1
_cell_volume   67.901
_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
  Al  Al0  1  0.002  0.002  0.002  1.0
  Cu  Cu1  1  0.859  0.859  0.859  1.0
  S  S2  1  0.734  0.734  0.734  1.0
  S  S3  1  0.253  0.253  0.253  1.0
[/CIF]
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The structure described by CuAlS2 crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 5-coordinate geometry to one Al(1), one S(1), and three equivalent S(2) atoms. Al(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 Al(1) atoms to form distorted corner-sharing SAl3Cu tetrahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.363
_cell_length_b   6.363
_cell_length_c   6.363
_cell_angle_alpha   32.976
_cell_angle_beta   32.976
_cell_angle_gamma   32.976
_symmetry_Int_Tables_number   1
_cell_volume   67.901
_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
  Al  Al0  1  0.002  0.002  0.002  1.0
  Cu  Cu1  1  0.859  0.859  0.859  1.0
  S  S2  1  0.734  0.734  0.734  1.0
  S  S3  1  0.253  0.253  0.253  1.0
[/CIF]
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