data_KNaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaCu
_chemical_formula_sum   'K1 Na1 Cu1'
_cell_volume   105.54
_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  K1  1  0.88  0.88  0.88  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.63  0.63  0.63  1.0

data_KNaCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaCu
_chemical_formula_sum   'K3 Na3 Cu3'
_cell_volume   316.62
_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  0.12  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.37  1.0

K Na Cu
K Na Cu 0 1 + + + 0 2 o + o 0 2 + o o 0 2 o o + 0 2 o o o 1 2 o - - 1 2 - o - 1 2 - - o 
KNaCu crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to one Na(1) and four equivalent Cu(1) atoms. The K(1)-Na(1) bond length is 1.62 Å. There is one shorter (3.24 Å) and three longer (3.25 Å) K(1)-Cu(1) bond lengths. Na(1) is bonded in a distorted single-bond geometry to one K(1) and three equivalent Cu(1) atoms. All Na(1)-Cu(1) bond lengths are 3.11 Å. Cu(1) is bonded to four equivalent K(1) and three equivalent Na(1) atoms to form a mixture of distorted edge and corner-sharing CuK4Na3 hexagonal pyramids.