The compound described by Li3CuS2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing LiS6 octahedra. Cu(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. S(1) is bonded in a 8-coordinate geometry to three equivalent Li(2), four equivalent Li(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.192
_cell_length_b   8.192
_cell_length_c   8.192
_cell_angle_alpha   122.363
_cell_angle_beta   122.363
_cell_angle_gamma   85.953
_symmetry_Int_Tables_number   1
_cell_volume   373.845
_cell_formula_units_Z   4
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  0.712  0.288  0.000  1.0
  Li  Li1  1  0.875  0.125  0.750  1.0
  Li  Li2  1  0.375  0.125  0.250  1.0
  Li  Li3  1  0.712  0.712  0.425  1.0
  Li  Li4  1  0.288  0.712  0.000  1.0
  Li  Li5  1  0.462  0.962  0.925  1.0
  Li  Li6  1  0.875  0.625  0.750  1.0
  Li  Li7  1  0.875  0.125  0.250  1.0
  Li  Li8  1  0.038  0.538  0.075  1.0
  Li  Li9  1  0.462  0.538  0.500  1.0
  Li  Li10  1  0.288  0.288  0.575  1.0
  Li  Li11  1  0.038  0.962  0.500  1.0
  Cu  Cu12  1  0.352  0.352  0.000  1.0
  Cu  Cu13  1  0.648  0.648  0.000  1.0
  Cu  Cu14  1  0.102  0.602  0.500  1.0
  Cu  Cu15  1  0.398  0.898  0.500  1.0
  S  S16  1  0.665  0.895  0.770  1.0
  S  S17  1  0.626  0.355  0.270  1.0
  S  S18  1  0.105  0.335  0.230  1.0
  S  S19  1  0.645  0.374  0.730  1.0
  S  S20  1  0.105  0.876  0.770  1.0
  S  S21  1  0.645  0.915  0.270  1.0
  S  S22  1  0.085  0.355  0.730  1.0
  S  S23  1  0.124  0.895  0.230  1.0
[/CIF]
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The compound described by Li3CuS2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing LiS6 octahedra. Cu(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. S(1) is bonded in a 8-coordinate geometry to three equivalent Li(2), four equivalent Li(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.192
_cell_length_b   8.192
_cell_length_c   8.192
_cell_angle_alpha   122.363
_cell_angle_beta   122.363
_cell_angle_gamma   85.953
_symmetry_Int_Tables_number   1
_cell_volume   373.845
_cell_formula_units_Z   4
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  0.712  0.288  0.000  1.0
  Li  Li1  1  0.875  0.125  0.750  1.0
  Li  Li2  1  0.375  0.125  0.250  1.0
  Li  Li3  1  0.712  0.712  0.425  1.0
  Li  Li4  1  0.288  0.712  0.000  1.0
  Li  Li5  1  0.462  0.962  0.925  1.0
  Li  Li6  1  0.875  0.625  0.750  1.0
  Li  Li7  1  0.875  0.125  0.250  1.0
  Li  Li8  1  0.038  0.538  0.075  1.0
  Li  Li9  1  0.462  0.538  0.500  1.0
  Li  Li10  1  0.288  0.288  0.575  1.0
  Li  Li11  1  0.038  0.962  0.500  1.0
  Cu  Cu12  1  0.352  0.352  0.000  1.0
  Cu  Cu13  1  0.648  0.648  0.000  1.0
  Cu  Cu14  1  0.102  0.602  0.500  1.0
  Cu  Cu15  1  0.398  0.898  0.500  1.0
  S  S16  1  0.665  0.895  0.770  1.0
  S  S17  1  0.626  0.355  0.270  1.0
  S  S18  1  0.105  0.335  0.230  1.0
  S  S19  1  0.645  0.374  0.730  1.0
  S  S20  1  0.105  0.876  0.770  1.0
  S  S21  1  0.645  0.915  0.270  1.0
  S  S22  1  0.085  0.355  0.730  1.0
  S  S23  1  0.124  0.895  0.230  1.0
[/CIF]
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