data_KZnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZnAs2
_chemical_formula_sum   'K1 Zn1 As2'
_cell_volume   92.57
_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  K2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.39  0.39  0.39  1.0
  As  As0  1  0.59  0.59  0.59  1.0
  As  As1  1  0.8  0.8  0.8  1.0

data_KZnAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZnAs2
_chemical_formula_sum   'K3 Zn3 As6'
_cell_volume   277.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.61  1.0
  As  As2  3  0.0  0.0  0.2  1.0
  As  As3  3  0.0  0.0  0.41  1.0

K Zn As As
K Zn As As 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
KZnAs2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to three equivalent Zn(1), three equivalent As(1), and four equivalent As(2) atoms. All K(1)-Zn(1) bond lengths are 3.00 Å. All K(1)-As(1) bond lengths are 3.08 Å. There is one shorter (2.55 Å) and three longer (3.34 Å) K(1)-As(2) bond lengths. Zn(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one As(1), and three equivalent As(2) atoms. The Zn(1)-As(1) bond length is 2.55 Å. All Zn(1)-As(2) bond lengths are 3.08 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Zn(1), and one As(2) atom. The As(1)-As(2) bond length is 2.55 Å. In the second As site, As(2) is bonded in a distorted single-bond geometry to four equivalent K(1), three equivalent Zn(1), and one As(1) atom.