data_PbAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   4.72
_cell_angle_alpha   110.55
_cell_angle_beta   110.55
_cell_angle_gamma   30.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAu2Cl
_chemical_formula_sum   'Pb1 Au2 Cl1'
_cell_volume   92.82
_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
  Pb  Pb3  1  0.38  0.0  0.2  1.0
  Au  Au0  1  0.04  0.0  0.14  1.0
  Au  Au1  1  0.73  0.0  0.25  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_PbAu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.72
_cell_length_c   6.47
_cell_angle_alpha   110.55
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAu2Cl
_chemical_formula_sum   'Pb1 Au2 Cl1'
_cell_volume   92.82
_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
  Pb  Pb0  1  0.0  0.2  0.38  1.0
  Au  Au1  1  0.0  0.14  0.04  1.0
  Au  Au2  1  0.0  0.25  0.73  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Pb Au Au Cl
Pb Au Au Cl 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 - o o 2 3 + o o 