data_[Pd13S2]
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 [P-1]
_cell_length_a [5.0171]
_cell_length_b [6.6480]
_cell_length_c [7.7797]
_cell_angle_alpha [66.7930]
_cell_angle_beta [88.3493]
_cell_angle_gamma [82.4476]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pd13S2]
_chemical_formula_sum '[Pd13 S2]'
_cell_volume [236.3414]
_cell_formula_units_Z [1]
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  2  0.0475  0.5316  0.3039  1
  Pd  Pd1  2  0.2110  0.0502  0.6095  1
  Pd  Pd2  2  0.2370  0.6086  0.9317  1
  Pd  Pd3  2  0.2871  0.1880  0.2120  1
  Pd  Pd4  2  0.4186  0.6586  0.5754  1
  Pd  Pd5  2  0.4553  0.2303  0.8583  1
  Pd  Pd6  1  0.0000  0.0000  0.0000  1
  S  S7  2  0.1931  0.8381  0.3050  1
]