data_KLiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.94
_cell_angle_alpha   93.44
_cell_angle_beta   93.44
_cell_angle_gamma   26.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K1 Li1 Se2'
_cell_volume   110.11
_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  0.01  0.0  0.79  1.0
  Li  Li1  1  0.72  0.0  0.24  1.0
  Se  Se2  1  0.16  0.0  0.81  1.0
  Se  Se3  1  0.26  0.0  0.05  1.0

data_KLiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.94
_cell_length_c   6.51
_cell_angle_alpha   93.44
_cell_angle_beta   103.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K1 Li1 Se2'
_cell_volume   110.11
_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  0.79  0.01  1.0
  Li  Li1  1  0.0  0.24  0.72  1.0
  Se  Se2  1  0.0  0.05  0.26  1.0
  Se  Se3  1  0.0  0.81  0.16  1.0

K Li Se Se
KLiSe2 crystallizes in the triclinic P1 space group. K(1) is bonded in a single-bond geometry to two equivalent Li(1) and one Se(1) atom. There is one shorter (3.40 Å) and one longer (3.67 Å) K(1)-Li(1) bond length. The K(1)-Se(1) bond length is 0.97 Å. Li(1) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent Li(1), and one Se(2) atom. Both Li(1)-Li(1) bond lengths are 2.93 Å. The Li(1)-Se(2) bond length is 3.12 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one K(1) and one Se(2) atom. The Se(1)-Se(2) bond length is 1.52 Å. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Li(1) and one Se(1) atom.