data_KTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlAu2
_chemical_formula_sum   'K1 Tl1 Au2'
_cell_volume   113.37
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.83  1.0
  Au  Au0  1  0.69  0.0  0.4  1.0
  Au  Au1  1  0.69  0.0  0.25  1.0

data_KTlAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KTlAu2
_chemical_formula_sum   'K1 Tl1 Au2'
_cell_volume   113.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.83  1.0
  Au  Au2  1  0.69  0.0  0.25  1.0
  Au  Au3  1  0.69  0.0  0.4  1.0

K Tl Au Au