data_KLiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   8.97
_cell_angle_alpha   22.75
_cell_angle_beta   22.75
_cell_angle_gamma   22.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K1 Li1 Se2'
_cell_volume   94.68
_cell_formula_units_Z   1
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  0.0  0.0  0.1  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.92  1.0
  Se  Se3  1  0.0  0.0  0.28  1.0

data_KLiSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   3.54
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K2 Li2 Se4'
_cell_volume   189.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.9  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.08  1.0
  Se  Se3  2  0.0  0.0  0.72  1.0

K Li Se Se
K Li Se Se 0 1 o o o 0 3 o o o 1 2 o o - 
KLiSe2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KLiSe2 clusters. K(1) is bonded in a linear geometry to one Li(1) and one Se(2) atom. The K(1)-Li(1) bond length is 0.89 Å. The K(1)-Se(2) bond length is 1.63 Å. Li(1) is bonded in a distorted linear geometry to one K(1) and one Se(1) atom. The Li(1)-Se(1) bond length is 0.74 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Li(1) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one K(1) atom.