data_LiZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   135.27
_cell_angle_beta   130.26
_cell_angle_gamma   69.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn2Se
_chemical_formula_sum   'Li1 Zn2 Se1'
_cell_volume   69.64
_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
  Li  Li0  1  0.0  0.0  0.25  1.0
  Zn  Zn2  1  0.0  0.0  0.37  1.0
  Zn  Zn3  1  0.94  0.0  1.0  1.0
  Se  Se1  1  0.0  0.14  0.16  1.0

data_LiZn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.28
_cell_length_c   5.09
_cell_angle_alpha   114.87
_cell_angle_beta   112.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn2Se
_chemical_formula_sum   'Li1 Zn2 Se1'
_cell_volume   69.64
_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
  Li  Li0  1  0.0  0.25  0.25  1.0
  Zn  Zn1  1  0.0  0.37  0.37  1.0
  Zn  Zn2  1  0.0  1.0  0.06  1.0
  Se  Se3  1  0.86  0.02  0.02  1.0

Li Zn Zn Se
LiZn2Se is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiZn2Se cluster. Li(1) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one Se(1) atom. The Li(1)-Zn(1) bond length is 0.61 Å. The Li(1)-Zn(2) bond length is 1.11 Å. The Li(1)-Se(1) bond length is 1.09 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Li(1) atom. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Li(1) and one Se(1) atom. The Zn(2)-Se(1) bond length is 0.53 Å. Se(1) is bonded in a 2-coordinate geometry to one Li(1) and one Zn(2) atom.