data_KTl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   3.49
_cell_angle_alpha   100.27
_cell_angle_beta   100.27
_cell_angle_gamma   119.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Au
_chemical_formula_sum   'K1 Tl2 Au1'
_cell_volume   123.02
_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  0.04  0.84  0.63  1.0
  Tl  Tl3  1  0.04  0.16  0.63  1.0
  Au  Au0  1  0.31  0.0  0.0  1.0

data_KTl2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   6.3
_cell_length_c   6.58
_cell_angle_alpha   115.53
_cell_angle_beta   100.27
_cell_angle_gamma   100.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Au
_chemical_formula_sum   'K1 Tl2 Au1'
_cell_volume   123.02
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.47  0.84  0.88  1.0
  Tl  Tl2  1  0.79  0.16  0.2  1.0
  Au  Au3  1  0.0  0.0  0.31  1.0

K Tl Tl Au
K Tl Tl Au 0 2 o o - 0 2 o o o 0 1 o - - 1 3 o + + 1 2 o + o 