The structure described by Li3CuS2 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1) and four equivalent S(1) atoms. Cu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent S(1) atoms. S(1) is bonded in a 7-coordinate geometry to six equivalent Li(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.410
_cell_length_c   6.410
_cell_angle_alpha   62.369
_cell_angle_beta   62.369
_cell_angle_gamma   62.369
_symmetry_Int_Tables_number   1
_cell_volume   196.107
_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  0.973  0.250  0.527  1.0
  Li  Li1  1  0.473  0.027  0.750  1.0
  Li  Li2  1  0.750  0.473  0.027  1.0
  Li  Li3  1  0.250  0.527  0.973  1.0
  Li  Li4  1  0.527  0.973  0.250  1.0
  Li  Li5  1  0.027  0.750  0.473  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.362  0.362  0.362  1.0
  S  S9  1  0.638  0.638  0.638  1.0
  S  S10  1  0.138  0.138  0.138  1.0
  S  S11  1  0.862  0.862  0.862  1.0
[/CIF]
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The structure described by Li3CuS2 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1) and four equivalent S(1) atoms. Cu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent S(1) atoms. S(1) is bonded in a 7-coordinate geometry to six equivalent Li(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.410
_cell_length_c   6.410
_cell_angle_alpha   62.369
_cell_angle_beta   62.369
_cell_angle_gamma   62.369
_symmetry_Int_Tables_number   1
_cell_volume   196.107
_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  0.973  0.250  0.527  1.0
  Li  Li1  1  0.473  0.027  0.750  1.0
  Li  Li2  1  0.750  0.473  0.027  1.0
  Li  Li3  1  0.250  0.527  0.973  1.0
  Li  Li4  1  0.527  0.973  0.250  1.0
  Li  Li5  1  0.027  0.750  0.473  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.362  0.362  0.362  1.0
  S  S9  1  0.638  0.638  0.638  1.0
  S  S10  1  0.138  0.138  0.138  1.0
  S  S11  1  0.862  0.862  0.862  1.0
[/CIF]
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