data_KAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   134.49
_cell_angle_beta   111.45
_cell_angle_gamma   86.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAu2Cl
_chemical_formula_sum   'K1 Au2 Cl1'
_cell_volume   115.94
_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  0.19  0.0  0.19  1.0
  Au  Au0  1  0.0  0.0  0.73  1.0
  Au  Au1  1  0.0  0.19  0.15  1.0
  Cl  Cl2  1  0.0  0.0  0.5  1.0

data_KAu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   68.55
_cell_angle_beta   67.24
_cell_angle_gamma   67.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAu2Cl
_chemical_formula_sum   'K1 Au2 Cl1'
_cell_volume   115.94
_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  0.99  0.19  0.81  1.0
  Au  Au1  1  0.15  -0.0  0.04  1.0
  Au  Au2  1  0.73  0.0  0.27  1.0
  Cl  Cl3  1  0.5  -0.0  0.5  1.0

K Au Au Cl
K Au Au Cl 0 2 o o o 1 3 o o o 1 2 o o + 