data_PbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbCl3
_chemical_formula_sum   'Pb1 Cl3'
_cell_volume   122.65
_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  0.92  1.0
  Cl  Cl0  1  0.42  0.0  0.23  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.42  0.0  0.6  1.0

data_PbCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbCl3
_chemical_formula_sum   'Pb1 Cl3'
_cell_volume   122.65
_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  0.0  0.92  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.42  0.0  0.23  1.0
  Cl  Cl3  1  0.42  0.0  0.6  1.0

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