The compound described by KCu3S2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 120 degrees geometry to one S(1) and one S(2) atom. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent K(1), one Cu(1), one Cu(3), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent K(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_KCu3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.870
_cell_length_b   7.508
_cell_length_c   8.244
_cell_angle_alpha   112.274
_cell_angle_beta   90.000
_cell_angle_gamma   104.933
_symmetry_Int_Tables_number   1
_cell_volume   212.884
_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
  K  K0  1  0.866  0.732  0.957  1.0
  K  K1  1  0.134  0.268  0.043  1.0
  Cu  Cu2  1  0.309  0.619  0.581  1.0
  Cu  Cu3  1  0.934  0.868  0.589  1.0
  Cu  Cu4  1  0.691  0.381  0.419  1.0
  Cu  Cu5  1  0.406  0.812  0.361  1.0
  Cu  Cu6  1  0.594  0.188  0.639  1.0
  Cu  Cu7  1  0.066  0.132  0.411  1.0
  S  S8  1  0.477  0.954  0.759  1.0
  S  S9  1  0.193  0.386  0.692  1.0
  S  S10  1  0.807  0.614  0.308  1.0
  S  S11  1  0.523  0.046  0.241  1.0
[/CIF]
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The compound described by KCu3S2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 120 degrees geometry to one S(1) and one S(2) atom. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent K(1), one Cu(1), one Cu(3), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent K(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_KCu3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.870
_cell_length_b   7.508
_cell_length_c   8.244
_cell_angle_alpha   112.274
_cell_angle_beta   90.000
_cell_angle_gamma   104.933
_symmetry_Int_Tables_number   1
_cell_volume   212.884
_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
  K  K0  1  0.866  0.732  0.957  1.0
  K  K1  1  0.134  0.268  0.043  1.0
  Cu  Cu2  1  0.309  0.619  0.581  1.0
  Cu  Cu3  1  0.934  0.868  0.589  1.0
  Cu  Cu4  1  0.691  0.381  0.419  1.0
  Cu  Cu5  1  0.406  0.812  0.361  1.0
  Cu  Cu6  1  0.594  0.188  0.639  1.0
  Cu  Cu7  1  0.066  0.132  0.411  1.0
  S  S8  1  0.477  0.954  0.759  1.0
  S  S9  1  0.193  0.386  0.692  1.0
  S  S10  1  0.807  0.614  0.308  1.0
  S  S11  1  0.523  0.046  0.241  1.0
[/CIF]
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