data_PdSCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81
_cell_length_b   8.97
_cell_length_c   28.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdSCl
_chemical_formula_sum   'Pd6 S6 Cl6'
_cell_volume   1889.55
_cell_formula_units_Z   6
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  0.59  0.55  0.06  1.0
  Pd  Pd1  1  0.89  0.91  0.06  1.0
  Pd  Pd2  1  0.15  0.79  0.11  1.0
  Pd  Pd3  1  0.85  0.44  0.11  1.0
  Pd  Pd4  1  0.89  0.91  0.16  1.0
  Pd  Pd5  1  0.59  0.55  0.16  1.0
  S  S6  1  0.86  0.68  0.02  1.0
  S  S7  1  0.04  0.59  0.06  1.0
  S  S8  1  0.59  0.81  0.07  1.0
  S  S9  1  0.59  0.81  0.15  1.0
  S  S10  1  0.04  0.59  0.17  1.0
  S  S11  1  0.86  0.68  0.2  1.0
  Cl  Cl12  1  0.64  0.31  0.05  1.0
  Cl  Cl13  1  0.22  0.99  0.05  1.0
  Cl  Cl14  1  0.92  0.13  0.11  1.0
  Cl  Cl15  1  0.34  0.44  0.11  1.0
  Cl  Cl16  1  0.22  0.99  0.17  1.0
  Cl  Cl17  1  0.64  0.31  0.17  1.0

Pd Pd Pd Pd Pd Pd S S S S S S Cl Cl Cl Cl Cl Cl 0 15 o o o 0 8 o o o 0 12 o o o 0 6 o o o 1 8 o o o 1 14 o + o 1 6 o o o 1 13 + o o 2 7 o o o 2 10 o o o 2 13 o o o 2 16 o o o 3 12 o o o 3 17 o o o 3 7 + o o 3 10 + o o 4 9 o o o 4 14 o + o 4 11 o o o 4 16 + o o 5 15 o o o 5 9 o o o 5 17 o o o 5 11 o o o 6 7 + o o 8 9 o o o 10 11 - o o 
data_PdSCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   7.81
_cell_length_b   28.68
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   PdSCl
_chemical_formula_sum   'Pd6 S6 Cl6'
_cell_volume   1889.55
_cell_formula_units_Z   6
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
  Pd  Pd0  2  0.59  0.45  0.55  1.0
  Pd  Pd1  2  0.89  0.45  0.91  1.0
  Pd  Pd2  1  0.15  0.5  0.79  1.0
  Pd  Pd3  1  0.85  0.5  0.44  1.0
  S  S4  2  0.04  0.45  0.59  1.0
  S  S5  2  0.59  0.46  0.81  1.0
  S  S6  2  0.86  0.41  0.68  1.0
  Cl  Cl7  2  0.22  0.44  0.99  1.0
  Cl  Cl8  2  0.64  0.44  0.31  1.0
  Cl  Cl9  1  0.34  0.5  0.44  1.0
  Cl  Cl10  1  0.92  0.5  0.13  1.0
