data_KNaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaCu2
_chemical_formula_sum   'K1 Na1 Cu2'
_cell_volume   90.7
_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  0.35  0.35  0.35  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.78  0.78  0.78  1.0
  Cu  Cu1  1  0.57  0.57  0.57  1.0

data_KNaCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaCu2
_chemical_formula_sum   'K3 Na3 Cu6'
_cell_volume   272.09
_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  0.65  1.0
  Na  Na1  3  0.0  0.0  -0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.22  1.0
  Cu  Cu3  3  0.0  0.0  0.43  1.0

K Na Cu Cu
K Na Cu Cu 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
KNaCu2 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Na(1), three equivalent Cu(1), and four equivalent Cu(2) atoms. All K(1)-Na(1) bond lengths are 2.92 Å. All K(1)-Cu(1) bond lengths are 3.17 Å. There is one shorter (2.68 Å) and three longer (3.25 Å) K(1)-Cu(2) bond lengths. Na(1) is bonded in a distorted single-bond geometry to three equivalent K(1), three equivalent Cu(2), and four equivalent Cu(1) atoms. All Na(1)-Cu(2) bond lengths are 3.17 Å. There is one shorter (2.68 Å) and three longer (3.25 Å) Na(1)-Cu(1) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and four equivalent Na(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and three equivalent Na(1) atoms.