The structure described by Li3CuS2 is half-Heusler-like structured and crystallizes in the cubic Ia-3 space group. Li(1) is bonded to two equivalent Cu(1), one S(2), and three equivalent S(1) atoms to form a mixture of distorted edge, face, and corner-sharing LiCu2S4 tetrahedra. Cu(1) is bonded in a 10-coordinate geometry to six equivalent Li(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Cu(1) atoms. In the second S site, S(1) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.750
_cell_length_b   9.750
_cell_length_c   9.750
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   713.392
_cell_formula_units_Z   8
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
  Li  Li0  1  0.749  0.999  0.996  1.0
  Li  Li1  1  0.997  0.501  0.250  1.0
  Li  Li2  1  0.750  0.003  0.499  1.0
  Li  Li3  1  0.750  0.249  0.253  1.0
  Li  Li4  1  0.496  0.497  0.247  1.0
  Li  Li5  1  0.004  0.251  0.001  1.0
  Li  Li6  1  0.001  0.004  0.251  1.0
  Li  Li7  1  0.499  0.750  0.003  1.0
  Li  Li8  1  0.747  0.250  0.751  1.0
  Li  Li9  1  0.753  0.504  0.503  1.0
  Li  Li10  1  0.497  0.247  0.496  1.0
  Li  Li11  1  0.751  0.747  0.250  1.0
  Li  Li12  1  0.503  0.753  0.504  1.0
  Li  Li13  1  0.249  0.253  0.750  1.0
  Li  Li14  1  0.247  0.496  0.497  1.0
  Li  Li15  1  0.253  0.750  0.249  1.0
  Li  Li16  1  0.999  0.996  0.749  1.0
  Li  Li17  1  0.501  0.250  0.997  1.0
  Li  Li18  1  0.504  0.503  0.753  1.0
  Li  Li19  1  0.996  0.749  0.999  1.0
  Li  Li20  1  0.250  0.997  0.501  1.0
  Li  Li21  1  0.250  0.751  0.747  1.0
  Li  Li22  1  0.003  0.499  0.750  1.0
  Li  Li23  1  0.251  0.001  0.004  1.0
  Cu  Cu24  1  0.754  0.500  0.000  1.0
  Cu  Cu25  1  0.500  0.000  0.246  1.0
  Cu  Cu26  1  0.254  0.254  0.254  1.0
  Cu  Cu27  1  0.246  0.500  0.000  1.0
  Cu  Cu28  1  0.500  0.000  0.754  1.0
  Cu  Cu29  1  0.000  0.246  0.500  1.0
  Cu  Cu30  1  0.746  0.746  0.746  1.0
  Cu  Cu31  1  0.000  0.754  0.500  1.0
  S  S32  1  0.750  0.003  0.253  1.0
  S  S33  1  0.000  0.000  0.000  1.0
  S  S34  1  0.500  0.000  0.500  1.0
  S  S35  1  0.500  0.500  0.000  1.0
  S  S36  1  0.497  0.247  0.250  1.0
  S  S37  1  0.997  0.747  0.250  1.0
  S  S38  1  0.250  0.497  0.247  1.0
  S  S39  1  0.247  0.250  0.497  1.0
  S  S40  1  0.253  0.750  0.003  1.0
  S  S41  1  0.753  0.750  0.503  1.0
  S  S42  1  0.747  0.250  0.997  1.0
  S  S43  1  0.750  0.503  0.753  1.0
  S  S44  1  0.000  0.500  0.500  1.0
  S  S45  1  0.003  0.253  0.750  1.0
  S  S46  1  0.503  0.753  0.750  1.0
  S  S47  1  0.250  0.997  0.747  1.0
[/CIF]
.
The structure described by Li3CuS2 is half-Heusler-like structured and crystallizes in the cubic Ia-3 space group. Li(1) is bonded to two equivalent Cu(1), one S(2), and three equivalent S(1) atoms to form a mixture of distorted edge, face, and corner-sharing LiCu2S4 tetrahedra. Cu(1) is bonded in a 10-coordinate geometry to six equivalent Li(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Cu(1) atoms. In the second S site, S(1) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.750
_cell_length_b   9.750
_cell_length_c   9.750
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   713.392
_cell_formula_units_Z   8
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
  Li  Li0  1  0.749  0.999  0.996  1.0
  Li  Li1  1  0.997  0.501  0.250  1.0
  Li  Li2  1  0.750  0.003  0.499  1.0
  Li  Li3  1  0.750  0.249  0.253  1.0
  Li  Li4  1  0.496  0.497  0.247  1.0
  Li  Li5  1  0.004  0.251  0.001  1.0
  Li  Li6  1  0.001  0.004  0.251  1.0
  Li  Li7  1  0.499  0.750  0.003  1.0
  Li  Li8  1  0.747  0.250  0.751  1.0
  Li  Li9  1  0.753  0.504  0.503  1.0
  Li  Li10  1  0.497  0.247  0.496  1.0
  Li  Li11  1  0.751  0.747  0.250  1.0
  Li  Li12  1  0.503  0.753  0.504  1.0
  Li  Li13  1  0.249  0.253  0.750  1.0
  Li  Li14  1  0.247  0.496  0.497  1.0
  Li  Li15  1  0.253  0.750  0.249  1.0
  Li  Li16  1  0.999  0.996  0.749  1.0
  Li  Li17  1  0.501  0.250  0.997  1.0
  Li  Li18  1  0.504  0.503  0.753  1.0
  Li  Li19  1  0.996  0.749  0.999  1.0
  Li  Li20  1  0.250  0.997  0.501  1.0
  Li  Li21  1  0.250  0.751  0.747  1.0
  Li  Li22  1  0.003  0.499  0.750  1.0
  Li  Li23  1  0.251  0.001  0.004  1.0
  Cu  Cu24  1  0.754  0.500  0.000  1.0
  Cu  Cu25  1  0.500  0.000  0.246  1.0
  Cu  Cu26  1  0.254  0.254  0.254  1.0
  Cu  Cu27  1  0.246  0.500  0.000  1.0
  Cu  Cu28  1  0.500  0.000  0.754  1.0
  Cu  Cu29  1  0.000  0.246  0.500  1.0
  Cu  Cu30  1  0.746  0.746  0.746  1.0
  Cu  Cu31  1  0.000  0.754  0.500  1.0
  S  S32  1  0.750  0.003  0.253  1.0
  S  S33  1  0.000  0.000  0.000  1.0
  S  S34  1  0.500  0.000  0.500  1.0
  S  S35  1  0.500  0.500  0.000  1.0
  S  S36  1  0.497  0.247  0.250  1.0
  S  S37  1  0.997  0.747  0.250  1.0
  S  S38  1  0.250  0.497  0.247  1.0
  S  S39  1  0.247  0.250  0.497  1.0
  S  S40  1  0.253  0.750  0.003  1.0
  S  S41  1  0.753  0.750  0.503  1.0
  S  S42  1  0.747  0.250  0.997  1.0
  S  S43  1  0.750  0.503  0.753  1.0
  S  S44  1  0.000  0.500  0.500  1.0
  S  S45  1  0.003  0.253  0.750  1.0
  S  S46  1  0.503  0.753  0.750  1.0
  S  S47  1  0.250  0.997  0.747  1.0
[/CIF]
.