data_KZnCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZnCu4
_chemical_formula_sum   'K1 Zn1 Cu4'
_cell_volume   97.38
_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  K4  1  0.0  0.0  0.0  1.0
  Zn  Zn5  1  0.83  0.83  0.83  1.0
  Cu  Cu0  1  0.75  0.75  0.55  1.0
  Cu  Cu1  1  0.75  0.55  0.75  1.0
  Cu  Cu2  1  0.55  0.75  0.75  1.0
  Cu  Cu3  1  0.55  0.55  0.55  1.0

data_KZnCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZnCu4
_chemical_formula_sum   'K3 Zn3 Cu12'
_cell_volume   292.15
_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  0.17  1.0
  Cu  Cu2  9  0.13  0.07  0.32  1.0
  Cu  Cu3  3  0.0  0.0  0.45  1.0

K Zn Cu Cu Cu Cu
KCu4Zn crystallizes in the trigonal R3m space group. K(1) is bonded in a trigonal pyramidal geometry to three equivalent Cu(1) and one Zn(1) atom. All K(1)-Cu(1) bond lengths are 2.41 Å. The K(1)-Zn(1) bond length is 2.20 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Zn(1) atoms. All Cu(2)-Cu(1) bond lengths are 1.75 Å. All Cu(2)-Zn(1) bond lengths are 3.08 Å. In the second Cu site, Cu(1) is bonded in a 5-coordinate geometry to one K(1), one Cu(2), two equivalent Cu(1), and one Zn(1) atom. Both Cu(1)-Cu(1) bond lengths are 1.01 Å. The Cu(1)-Zn(1) bond length is 1.88 Å. Zn(1) is bonded in a 1-coordinate geometry to one K(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.