data_K2TlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   5.4
_cell_angle_alpha   113.49
_cell_angle_beta   113.49
_cell_angle_gamma   42.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlCu
_chemical_formula_sum   'K2 Tl1 Cu1'
_cell_volume   141.66
_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  0.63  0.0  0.81  1.0
  K  K2  1  0.36  0.0  0.07  1.0
  Tl  Tl3  1  0.99  0.0  0.44  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_K2TlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   5.4
_cell_length_c   6.58
_cell_angle_alpha   113.49
_cell_angle_beta   111.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlCu
_chemical_formula_sum   'K2 Tl1 Cu1'
_cell_volume   141.66
_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  K0  1  0.0  0.07  0.36  1.0
  K  K1  1  0.0  0.81  0.63  1.0
  Tl  Tl2  1  0.0  0.44  0.99  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

K K Tl Cu
K K Tl Cu 0 1 o o + 0 3 + o + 1 3 o o o 2 3 + o o 