data_[Pd6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2335]
_cell_length_b [10.0208]
_cell_length_c [19.3324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [96.7757]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PdS2]
_chemical_formula_sum '[Pd6 S12]'
_cell_volume [1391.5243]
_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  0.0543  0.0263  0.5140  1
  Pd  Pd1  1  0.2350  0.3816  0.4799  1
  Pd  Pd2  1  0.5827  0.4391  0.4384  1
  Pd  Pd3  1  0.6807  0.7213  0.4682  1
  Pd  Pd4  1  0.6983  0.0663  0.4606  1
  Pd  Pd5  1  0.9516  0.5485  0.4903  1
  S  S6  1  0.1646  0.1858  0.6026  1
  S  S7  1  0.2040  0.8416  0.5666  1
  S  S8  1  0.2124  0.7130  0.4882  1
  S  S9  1  0.2224  0.1678  0.4230  1
  S  S10  1  0.4137  0.5777  0.5164  1
  S  S11  1  0.5086  0.2139  0.4227  1
  S  S12  1  0.6419  0.8245  0.5769  1
  S  S13  1  0.7663  0.0117  0.5743  1
  S  S14  1  0.8147  0.5812  0.3861  1
  S  S15  1  0.8824  0.9039  0.4239  1
  S  S16  1  0.9738  0.4839  0.6102  1
  S  S17  1  0.9924  0.3121  0.5578  1
]