data_PdS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdS
_chemical_formula_sum   'Pd2 S2'
_cell_volume   78.7
_cell_formula_units_Z   2
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
  Pd  Pd0  1  0.86  0.07  0.36  1.0
  Pd  Pd1  1  0.0  0.14  0.06  1.0
  S  S2  1  0.86  0.07  0.71  1.0
  S  S3  1  0.0  0.14  0.41  1.0

data_PdS
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   3.71
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PdS
_chemical_formula_sum   'Pd4 S4'
_cell_volume   157.4
_cell_formula_units_Z   4
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
  Pd  Pd0  2  0.07  0.0  0.36  1.0
  Pd  Pd1  2  0.14  0.0  0.06  1.0
  S  S2  2  0.07  0.0  0.71  1.0
  S  S3  2  0.14  0.0  0.41  1.0

Pd Pd S S
Pd Pd S S 0 3 + o o 0 1 + o o 0 2 o o o 1 2 - o - 1 3 o o o 2 3 + o o 