data_PPdS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.74
_cell_length_c   28.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPdS
_chemical_formula_sum   'P4 Pd4 S4'
_cell_volume   944.25
_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
  P  P0  1  0.94  0.58  0.3  1.0
  P  P1  1  0.67  0.08  0.3  1.0
  P  P2  1  0.94  0.51  0.22  1.0
  P  P3  1  0.67  0.01  0.22  1.0
  Pd  Pd4  1  0.55  0.46  0.31  1.0
  Pd  Pd5  1  0.05  0.96  0.31  1.0
  Pd  Pd6  1  0.55  0.64  0.21  1.0
  Pd  Pd7  1  0.05  0.14  0.21  1.0
  S  S8  1  0.17  0.34  0.33  1.0
  S  S9  1  0.44  0.84  0.33  1.0
  S  S10  1  0.44  0.25  0.18  1.0
  S  S11  1  0.17  0.75  0.18  1.0

P P P P Pd Pd Pd Pd S S S S 0 4 o o o 0 2 o o o 0 8 + o o 0 5 + o o 1 9 o - o 1 4 o o o 1 3 o o o 1 5 + - o 2 6 o o o 2 7 + o o 2 11 + o o 3 6 o - o 3 10 o o o 3 7 + o o 4 8 o o o 4 9 o o o 5 9 o o o 5 8 o + o 6 10 o o o 6 11 o o o 7 11 o - o 7 10 o o o 
data_PPdS
_symmetry_space_group_name_H-M   P2/c
_cell_length_a   28.88
_cell_length_b   5.7
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   13
_chemical_formula_structural   PPdS
_chemical_formula_sum   'P4 Pd4 S4'
_cell_volume   944.25
_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, y, -z+1/2'
  4  'x, -y, z+1/2'
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
  P  P0  4  0.04  0.37  0.78  1.0
  Pd  Pd1  4  0.05  0.25  0.16  1.0
  S  S2  4  0.07  0.14  0.55  1.0
