The structure described by K6ZnSe4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. Zn(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Zn(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to three equivalent K(1), four equivalent K(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K6ZnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.193
_cell_length_b   10.193
_cell_length_c   7.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   711.228
_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  0.853  0.705  0.546  1.0
  K  K1  1  0.295  0.147  0.546  1.0
  K  K2  1  0.853  0.147  0.546  1.0
  K  K3  1  0.147  0.295  0.046  1.0
  K  K4  1  0.705  0.853  0.046  1.0
  K  K5  1  0.147  0.853  0.046  1.0
  K  K6  1  0.473  0.946  0.366  1.0
  K  K7  1  0.054  0.527  0.366  1.0
  K  K8  1  0.473  0.527  0.366  1.0
  K  K9  1  0.527  0.054  0.866  1.0
  K  K10  1  0.946  0.473  0.866  1.0
  K  K11  1  0.527  0.473  0.866  1.0
  Zn  Zn12  1  0.667  0.333  0.250  1.0
  Zn  Zn13  1  0.333  0.667  0.750  1.0
  Se  Se14  1  0.667  0.333  0.571  1.0
  Se  Se15  1  0.333  0.667  0.071  1.0
  Se  Se16  1  0.803  0.607  0.151  1.0
  Se  Se17  1  0.393  0.197  0.151  1.0
  Se  Se18  1  0.803  0.197  0.151  1.0
  Se  Se19  1  0.197  0.393  0.651  1.0
  Se  Se20  1  0.607  0.803  0.651  1.0
  Se  Se21  1  0.197  0.803  0.651  1.0
[/CIF]
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The structure described by K6ZnSe4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. Zn(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Zn(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to three equivalent K(1), four equivalent K(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K6ZnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.193
_cell_length_b   10.193
_cell_length_c   7.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   711.228
_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  0.853  0.705  0.546  1.0
  K  K1  1  0.295  0.147  0.546  1.0
  K  K2  1  0.853  0.147  0.546  1.0
  K  K3  1  0.147  0.295  0.046  1.0
  K  K4  1  0.705  0.853  0.046  1.0
  K  K5  1  0.147  0.853  0.046  1.0
  K  K6  1  0.473  0.946  0.366  1.0
  K  K7  1  0.054  0.527  0.366  1.0
  K  K8  1  0.473  0.527  0.366  1.0
  K  K9  1  0.527  0.054  0.866  1.0
  K  K10  1  0.946  0.473  0.866  1.0
  K  K11  1  0.527  0.473  0.866  1.0
  Zn  Zn12  1  0.667  0.333  0.250  1.0
  Zn  Zn13  1  0.333  0.667  0.750  1.0
  Se  Se14  1  0.667  0.333  0.571  1.0
  Se  Se15  1  0.333  0.667  0.071  1.0
  Se  Se16  1  0.803  0.607  0.151  1.0
  Se  Se17  1  0.393  0.197  0.151  1.0
  Se  Se18  1  0.803  0.197  0.151  1.0
  Se  Se19  1  0.197  0.393  0.651  1.0
  Se  Se20  1  0.607  0.803  0.651  1.0
  Se  Se21  1  0.197  0.803  0.651  1.0
[/CIF]
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