data_PbS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   6.15
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbS
_chemical_formula_sum   'Pb4 S4'
_cell_volume   270.21
_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  Pb0  1  0.75  0.88  0.01  1.0
  Pb  Pb1  1  0.25  0.27  0.01  1.0
  Pb  Pb2  1  0.25  0.01  0.43  1.0
  Pb  Pb3  1  0.75  0.14  0.43  1.0
  S  S4  1  0.0  0.0  0.4  1.0
  S  S5  1  0.5  0.0  0.4  1.0
  S  S6  1  0.75  0.52  0.59  1.0
  S  S7  1  0.25  0.63  0.59  1.0

data_PbS
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.15
_cell_length_b   7.0
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   PbS
_chemical_formula_sum   'Pb4 S4'
_cell_volume   270.21
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.01  0.5  0.43  1.0
  Pb  Pb1  1  0.14  0.0  0.43  1.0
  Pb  Pb2  1  0.27  0.5  0.01  1.0
  Pb  Pb3  1  0.88  0.0  0.01  1.0
  S  S4  2  0.0  0.25  0.4  1.0
  S  S5  1  0.52  0.0  0.59  1.0
  S  S6  1  0.63  0.5  0.59  1.0

Pb Pb Pb Pb S S S S
Pb Pb Pb Pb S S S S 0 5 o + o 0 6 o o - 0 4 + + o 0 3 o + o 1 4 o o o 1 2 o o - 1 2 o o o 1 5 o o o 1 7 o o - 2 4 o o o 2 5 o o o 2 7 o - o 3 5 o o o 3 4 + o o 3 6 o o o 4 7 o - o 5 7 o - o 