data_KTlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlCu
_chemical_formula_sum   'K1 Tl1 Cu1'
_cell_volume   93.31
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.6  0.6  0.6  1.0
  Cu  Cu0  1  0.4  0.4  0.4  1.0

data_KTlCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTlCu
_chemical_formula_sum   'K3 Tl3 Cu3'
_cell_volume   279.93
_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
  Tl  Tl1  3  0.0  0.0  0.4  1.0
  Cu  Cu2  3  0.0  0.0  0.6  1.0

K Tl Cu
KCuTl crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted hexagonal planar geometry to three equivalent Cu(1) and three equivalent Tl(1) atoms. All K(1)-Cu(1) bond lengths are 3.05 Å. All K(1)-Tl(1) bond lengths are 3.05 Å. Cu(1) is bonded to three equivalent K(1) and one Tl(1) atom to form distorted CuK3Tl tetrahedra that share corners with three equivalent Tl(1)K3Cu tetrahedra, corners with six equivalent Cu(1)K3Tl tetrahedra, and edges with three equivalent Tl(1)K3Cu tetrahedra. The Cu(1)-Tl(1) bond length is 2.49 Å. Tl(1) is bonded to three equivalent K(1) and one Cu(1) atom to form distorted TlK3Cu tetrahedra that share corners with three equivalent Cu(1)K3Tl tetrahedra, corners with six equivalent Tl(1)K3Cu tetrahedra, and edges with three equivalent Cu(1)K3Tl tetrahedra.