data_PtPb2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtPb2Cl
_chemical_formula_sum   'Pt1 Pb2 Cl1'
_cell_volume   105.22
_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
  Pt  Pt3  1  0.83  0.83  0.43  1.0
  Pb  Pb1  1  0.83  0.83  0.79  1.0
  Pb  Pb2  1  0.0  0.0  0.37  1.0
  Cl  Cl0  1  0.0  0.0  0.03  1.0

data_PtPb2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PtPb2Cl
_chemical_formula_sum   'Pt2 Pb4 Cl2'
_cell_volume   210.44
_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
  Pt  Pt0  2  0.33  0.5  0.43  1.0
  Pb  Pb1  2  0.0  0.0  0.37  1.0
  Pb  Pb2  2  0.33  0.5  0.79  1.0
  Cl  Cl3  2  0.0  0.0  0.03  1.0

Pt Pb Pb Cl
Pt Pb Pb Cl 0 2 + + o 1 3 + + + 