data_KPPdS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPPdS4
_chemical_formula_sum   'K4 P4 Pd4 S16'
_cell_volume   800.65
_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
  K  K0  1  0.0  0.34  0.66  1.0
  K  K1  1  0.34  0.0  0.66  1.0
  K  K2  1  0.0  0.34  0.99  1.0
  K  K3  1  0.34  0.0  0.99  1.0
  P  P4  1  0.51  0.51  0.0  1.0
  P  P5  1  0.16  0.16  0.0  1.0
  P  P6  1  0.17  0.5  0.33  1.0
  P  P7  1  0.5  0.17  0.33  1.0
  Pd  Pd8  1  0.34  0.34  0.0  1.0
  Pd  Pd9  1  0.0  0.0  0.0  1.0
  Pd  Pd10  1  0.34  0.34  0.33  1.0
  Pd  Pd11  1  0.0  0.0  0.33  1.0
  S  S12  1  0.68  0.46  0.0  1.0
  S  S13  1  0.46  0.68  0.0  1.0
  S  S14  1  0.21  0.99  0.0  1.0
  S  S15  1  0.99  0.21  0.0  1.0
  S  S16  1  0.43  0.43  0.58  1.0
  S  S17  1  0.24  0.24  0.58  1.0
  S  S18  1  0.1  0.57  0.75  1.0
  S  S19  1  0.57  0.1  0.75  1.0
  S  S20  1  0.12  0.33  0.33  1.0
  S  S21  1  0.34  0.55  0.33  1.0
  S  S22  1  0.33  0.12  0.33  1.0
  S  S23  1  0.55  0.34  0.33  1.0
  S  S24  1  0.1  0.57  0.9  1.0
  S  S25  1  0.57  0.1  0.9  1.0
  S  S26  1  0.43  0.43  0.07  1.0
  S  S27  1  0.24  0.24  0.07  1.0

data_KPPdS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   12.26
_cell_length_b   12.26
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KPPdS4
_chemical_formula_sum   'K8 P8 Pd8 S32'
_cell_volume   1601.3
_cell_formula_units_Z   8
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
  K  K0  4  0.17  0.17  0.66  1.0
  K  K1  4  0.17  0.17  0.99  1.0
  P  P2  4  0.34  0.16  0.33  1.0
  P  P3  2  0.01  0.5  0.0  1.0
  P  P4  2  0.16  0.0  0.0  1.0
  Pd  Pd5  2  0.0  0.0  0.0  1.0
  Pd  Pd6  2  0.0  0.0  0.33  1.0
  Pd  Pd7  2  0.34  0.0  0.0  1.0
  Pd  Pd8  2  0.34  0.0  0.33  1.0
  S  S9  4  0.07  0.39  0.0  1.0
  S  S10  4  0.1  0.11  0.0  1.0
  S  S11  4  0.23  0.1  0.33  1.0
  S  S12  4  0.34  0.24  0.75  1.0
  S  S13  4  0.34  0.24  0.9  1.0
  S  S14  4  0.44  0.1  0.33  1.0
  S  S15  2  0.24  0.0  0.07  1.0
  S  S16  2  0.24  0.0  0.58  1.0
  S  S17  2  0.43  0.0  0.07  1.0
  S  S18  2  0.43  0.0  0.58  1.0

K K K K P P P P Pd Pd Pd Pd S S S S S S S S S S S S S S S S
K K K K P P P P Pd Pd Pd Pd S S S S S S S S S S S S S S S S 0 17 o o o 0 18 o o o 1 17 o o o 1 19 o o o 2 15 - o + 3 14 o - + 4 26 o o o 4 12 o o o 4 13 o o o 5 27 o o o 5 9 o o o 6 20 o o o 6 21 o o o 6 10 o o o 7 22 o o o 7 23 o o o 7 10 o o o 8 27 o o o 8 26 o o o 9 15 - o o 9 14 o - o 9 11 o o o 10 22 o o o 10 20 o o o 10 23 o o o 10 21 o o o 10 16 o o o 11 22 o o o 11 20 o o o 16 17 o o o 16 21 o o o 16 23 o o o 18 24 o o o 19 25 o o o 