data_K2ZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   4.32
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZnSe
_chemical_formula_sum   'K2 Zn1 Se1'
_cell_volume   138.29
_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  0.95  0.16  0.47  1.0
  K  K1  1  0.95  0.16  0.75  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.11  1.0

data_K2ZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.32
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZnSe
_chemical_formula_sum   'K2 Zn1 Se1'
_cell_volume   138.29
_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  0.95  0.16  0.47  1.0
  K  K1  1  0.95  0.16  0.75  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.11  1.0

K K Zn Se
K K Zn Se 0 1 o o o 1 2 + o + 2 3 o o o 
K2ZnSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one K2ZnSe cluster. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted single-bond geometry to one Se(1) atom. The K(1)-Se(1) bond length is 3.03 Å. In the second K site, K(2) is bonded in a distorted single-bond geometry to one Zn(1) atom. The K(2)-Zn(1) bond length is 2.19 Å. Zn(1) is bonded in a distorted bent 150 degrees geometry to one K(2) and one Se(1) atom. The Zn(1)-Se(1) bond length is 0.87 Å. Se(1) is bonded in a distorted single-bond geometry to one K(1) and one Zn(1) atom.