data_PbAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   29.43
_cell_angle_beta   29.43
_cell_angle_gamma   29.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAu2Cl
_chemical_formula_sum   'Pb1 Au2 Cl1'
_cell_volume   97.95
_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  0.0  0.0  0.06  1.0
  Au  Au0  1  0.0  0.0  0.52  1.0
  Au  Au1  1  0.0  0.0  0.59  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_PbAu2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   3.92
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PbAu2Cl
_chemical_formula_sum   'Pb2 Au4 Cl2'
_cell_volume   195.89
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.94  1.0
  Au  Au1  2  0.0  0.0  0.41  1.0
  Au  Au2  2  0.0  0.0  0.48  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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