data_KAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlCu2
_chemical_formula_sum   'K1 Al1 Cu2'
_cell_volume   77.87
_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  K3  1  0.69  0.69  0.69  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.39  0.39  0.39  1.0
  Cu  Cu2  1  0.08  0.08  0.08  1.0

data_KAlCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KAlCu2
_chemical_formula_sum   'K3 Al3 Cu6'
_cell_volume   233.61
_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  0.31  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.61  1.0
  Cu  Cu3  3  0.0  0.0  0.92  1.0

K Al Cu Cu
K Al Cu Cu 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
KCu2Al crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to three equivalent Cu(2), four equivalent Cu(1), and four equivalent Al(1) atoms. All K(1)-Cu(2) bond lengths are 2.84 Å. There are three shorter (2.79 Å) and one longer (3.58 Å) K(1)-Cu(1) bond length. There are three shorter (2.79 Å) and one longer (3.58 Å) K(1)-Al(1) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent Cu(2), and three equivalent Al(1) atoms. All Cu(1)-Cu(2) bond lengths are 2.79 Å. All Cu(1)-Al(1) bond lengths are 2.84 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to three equivalent K(1), three equivalent Cu(1), and one Al(1) atom. The Cu(2)-Al(1) bond length is 0.99 Å. Al(1) is bonded in a single-bond geometry to four equivalent K(1), one Cu(2), and three equivalent Cu(1) atoms.