data_Pb4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52
_cell_length_b   9.52
_cell_length_c   9.52
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb4Cl
_chemical_formula_sum   'Pb16 Cl4'
_cell_volume   665.11
_cell_formula_units_Z   4
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  Pb4  1  0.01  0.01  0.01  1.0
  Pb  Pb5  1  0.51  0.49  0.49  1.0
  Pb  Pb6  1  0.49  0.51  0.49  1.0
  Pb  Pb7  1  0.49  0.49  0.51  1.0
  Pb  Pb8  1  0.0  0.0  0.3  1.0
  Pb  Pb9  1  0.0  0.0  0.7  1.0
  Pb  Pb10  1  0.0  0.3  0.0  1.0
  Pb  Pb11  1  0.0  0.7  0.0  1.0
  Pb  Pb12  1  0.3  0.0  0.0  1.0
  Pb  Pb13  1  0.7  0.0  0.0  1.0
  Pb  Pb14  1  0.5  0.0  0.75  1.0
  Pb  Pb15  1  0.0  0.5  0.75  1.0
  Pb  Pb16  1  0.0  0.75  0.5  1.0
  Pb  Pb17  1  0.5  0.75  0.0  1.0
  Pb  Pb18  1  0.75  0.5  0.0  1.0
  Pb  Pb19  1  0.75  0.0  0.5  1.0
  Cl  Cl0  1  0.38  0.38  0.38  1.0
  Cl  Cl1  1  0.88  0.12  0.12  1.0
  Cl  Cl2  1  0.12  0.88  0.12  1.0
  Cl  Cl3  1  0.12  0.12  0.88  1.0

data_Pb4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.55
_cell_length_b   15.55
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pb4Cl
_chemical_formula_sum   'Pb48 Cl12'
_cell_volume   1995.33
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.25  0.75  1.0
  Pb  Pb1  9  0.02  0.01  0.5  1.0
  Pb  Pb2  9  0.1  0.2  0.9  1.0
  Pb  Pb3  9  0.2  0.1  0.1  1.0
  Pb  Pb4  3  0.0  0.0  0.01  1.0
  Cl  Cl5  9  0.08  0.16  0.04  1.0
  Cl  Cl6  3  0.0  0.0  0.38  1.0

Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Cl Cl Cl Cl
Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Cl Cl Cl Cl 0 17 - o o 0 18 o - o 0 19 o o - 0 4 o o o 0 6 o o o 0 8 o o o 1 3 o o o 1 2 o o o 1 16 o o o 2 3 o o o 2 16 o o o 3 16 o o o 4 17 - o o 4 18 o - o 5 19 o o o 5 12 o - o 5 15 - o o 6 17 - o o 6 19 o o - 7 18 o o o 7 11 o o - 7 14 - o o 8 18 o - o 8 19 o o - 9 17 o o o 9 10 o o - 9 13 o - o 