The material structure described by Li3CuS2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to two equivalent Li(2), four equivalent Li(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   6.958
_cell_length_c   6.958
_cell_angle_alpha   131.729
_cell_angle_beta   129.011
_cell_angle_gamma   72.838
_symmetry_Int_Tables_number   1
_cell_volume   190.859
_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
  Li  Li0  1  0.986  0.236  0.750  1.0
  Li  Li1  1  0.486  0.236  0.250  1.0
  Li  Li2  1  0.750  0.500  0.250  1.0
  Li  Li3  1  0.250  0.500  0.750  1.0
  Li  Li4  1  0.514  0.764  0.750  1.0
  Li  Li5  1  0.014  0.764  0.250  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.867  0.139  0.272  1.0
  S  S9  1  0.367  0.595  0.228  1.0
  S  S10  1  0.633  0.405  0.772  1.0
  S  S11  1  0.133  0.861  0.728  1.0
[/CIF]
.
The material structure described by Li3CuS2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to two equivalent Li(2), four equivalent Li(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   6.958
_cell_length_c   6.958
_cell_angle_alpha   131.729
_cell_angle_beta   129.011
_cell_angle_gamma   72.838
_symmetry_Int_Tables_number   1
_cell_volume   190.859
_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
  Li  Li0  1  0.986  0.236  0.750  1.0
  Li  Li1  1  0.486  0.236  0.250  1.0
  Li  Li2  1  0.750  0.500  0.250  1.0
  Li  Li3  1  0.250  0.500  0.750  1.0
  Li  Li4  1  0.514  0.764  0.750  1.0
  Li  Li5  1  0.014  0.764  0.250  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.867  0.139  0.272  1.0
  S  S9  1  0.367  0.595  0.228  1.0
  S  S10  1  0.633  0.405  0.772  1.0
  S  S11  1  0.133  0.861  0.728  1.0
[/CIF]
.