The material described by K2Zn3SiAs4 crystallizes in the orthorhombic C222 space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent As(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with four equivalent Si(1)Zn4As4 tetrahedra, edges with two equivalent Zn(2)Si2As4 tetrahedra, and edges with two equivalent Zn(3)Si2As4 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent Si(1) and four equivalent As(1) atoms to form distorted ZnSi2As4 tetrahedra that share corners with two equivalent Zn(2)Si2As4 tetrahedra, edges with two equivalent Zn(1)As4 tetrahedra, edges with two equivalent Si(1)Zn4As4 tetrahedra, and edges with four equivalent Zn(3)Si2As4 tetrahedra. In the third Zn site, Zn(3) is bonded to two equivalent Si(1) and four equivalent As(1) atoms to form distorted ZnSi2As4 tetrahedra that share corners with two equivalent Zn(3)Si2As4 tetrahedra, edges with two equivalent Zn(1)As4 tetrahedra, edges with two equivalent Si(1)Zn4As4 tetrahedra, and edges with four equivalent Zn(2)Si2As4 tetrahedra. Si(1) is bonded to two equivalent Zn(2), two equivalent Zn(3), and four equivalent As(1) atoms to form distorted SiZn4As4 tetrahedra that share corners with four equivalent Zn(1)As4 tetrahedra, corners with four equivalent Si(1)Zn4As4 tetrahedra, edges with two equivalent Zn(2)Si2As4 tetrahedra, and edges with two equivalent Zn(3)Si2As4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent K(1), one Zn(1), one Zn(2), one Zn(3), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Zn3SiAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.812
_cell_length_b   7.812
_cell_length_c   5.776
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.555
_symmetry_Int_Tables_number   1
_cell_volume   242.429
_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  0.500  0.000  0.249  1.0
  K  K1  1  0.000  0.500  0.751  1.0
  Zn  Zn2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.000  0.000  0.500  1.0
  Si  Si5  1  0.000  0.000  0.000  1.0
  As  As6  1  0.662  0.873  0.767  1.0
  As  As7  1  0.127  0.338  0.233  1.0
  As  As8  1  0.873  0.662  0.233  1.0
  As  As9  1  0.338  0.127  0.767  1.0
[/CIF]
.
The material described by K2Zn3SiAs4 crystallizes in the orthorhombic C222 space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent As(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with four equivalent Si(1)Zn4As4 tetrahedra, edges with two equivalent Zn(2)Si2As4 tetrahedra, and edges with two equivalent Zn(3)Si2As4 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent Si(1) and four equivalent As(1) atoms to form distorted ZnSi2As4 tetrahedra that share corners with two equivalent Zn(2)Si2As4 tetrahedra, edges with two equivalent Zn(1)As4 tetrahedra, edges with two equivalent Si(1)Zn4As4 tetrahedra, and edges with four equivalent Zn(3)Si2As4 tetrahedra. In the third Zn site, Zn(3) is bonded to two equivalent Si(1) and four equivalent As(1) atoms to form distorted ZnSi2As4 tetrahedra that share corners with two equivalent Zn(3)Si2As4 tetrahedra, edges with two equivalent Zn(1)As4 tetrahedra, edges with two equivalent Si(1)Zn4As4 tetrahedra, and edges with four equivalent Zn(2)Si2As4 tetrahedra. Si(1) is bonded to two equivalent Zn(2), two equivalent Zn(3), and four equivalent As(1) atoms to form distorted SiZn4As4 tetrahedra that share corners with four equivalent Zn(1)As4 tetrahedra, corners with four equivalent Si(1)Zn4As4 tetrahedra, edges with two equivalent Zn(2)Si2As4 tetrahedra, and edges with two equivalent Zn(3)Si2As4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent K(1), one Zn(1), one Zn(2), one Zn(3), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Zn3SiAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.812
_cell_length_b   7.812
_cell_length_c   5.776
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.555
_symmetry_Int_Tables_number   1
_cell_volume   242.429
_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  0.500  0.000  0.249  1.0
  K  K1  1  0.000  0.500  0.751  1.0
  Zn  Zn2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.000  0.000  0.500  1.0
  Si  Si5  1  0.000  0.000  0.000  1.0
  As  As6  1  0.662  0.873  0.767  1.0
  As  As7  1  0.127  0.338  0.233  1.0
  As  As8  1  0.873  0.662  0.233  1.0
  As  As9  1  0.338  0.127  0.767  1.0
[/CIF]
.