data_KNaGaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaGaCu
_chemical_formula_sum   'K1 Na1 Ga1 Cu1'
_cell_volume   99.51
_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  0.84  0.84  0.84  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.68  0.68  0.68  1.0
  Cu  Cu0  1  0.52  0.52  0.52  1.0

data_KNaGaCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaGaCu
_chemical_formula_sum   'K3 Na3 Ga3 Cu3'
_cell_volume   298.52
_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  0.16  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Ga  Ga2  3  0.0  0.0  0.32  1.0
  Cu  Cu3  3  0.0  0.0  0.48  1.0

K Na Ga Cu
K Na Ga Cu 0 2 o o o 0 1 + + + 2 3 o o o 
KNaCuGa crystallizes in the trigonal R3m space group. K(1) is bonded to one Na(1), three equivalent Cu(1), and one Ga(1) atom to form distorted KNaGaCu3 trigonal bipyramids that share corners with six equivalent K(1)NaGaCu3 trigonal bipyramids,  a cornercorner with one Cu(1)K3Ga trigonal pyramid, corners with three equivalent Na(1)KGa3 trigonal pyramids, and edges with three equivalent Ga(1)KNa3Cu trigonal bipyramids. The K(1)-Na(1) bond length is 2.05 Å. All K(1)-Cu(1) bond lengths are 3.01 Å. The K(1)-Ga(1) bond length is 2.05 Å. Na(1) is bonded to one K(1) and three equivalent Ga(1) atoms to form NaKGa3 trigonal pyramids that share  a cornercorner with one Ga(1)KNa3Cu trigonal bipyramid, corners with three equivalent K(1)NaGaCu3 trigonal bipyramids, corners with six equivalent Na(1)KGa3 trigonal pyramids, and edges with three equivalent Cu(1)K3Ga trigonal pyramids. All Na(1)-Ga(1) bond lengths are 3.01 Å. Cu(1) is bonded to three equivalent K(1) and one Ga(1) atom to form CuK3Ga trigonal pyramids that share  a cornercorner with one K(1)NaGaCu3 trigonal bipyramid, corners with three equivalent Ga(1)KNa3Cu trigonal bipyramids, corners with six equivalent Cu(1)K3Ga trigonal pyramids, and edges with three equivalent Na(1)KGa3 trigonal pyramids. The Cu(1)-Ga(1) bond length is 2.05 Å. Ga(1) is bonded to one K(1), three equivalent Na(1), and one Cu(1) atom to form distorted GaKNa3Cu trigonal bipyramids that share corners with six equivalent Ga(1)KNa3Cu trigonal bipyramids,  a cornercorner with one Na(1)KGa3 trigonal pyramid, corners with three equivalent Cu(1)K3Ga trigonal pyramids, and edges with three equivalent K(1)NaGaCu3 trigonal bipyramids.