data_[Pd12S12]
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 [Aem2]
_cell_length_a [21.6201]
_cell_length_b [7.9266]
_cell_length_c [6.7398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [PdS]
_chemical_formula_sum '[Pd12 S12]'
_cell_volume [1155.0291]
_cell_formula_units_Z [12]
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  8  0.4127  0.0673  0.3776  1
  Pd  Pd1  4  0.4429  0.2500  0.0248  1
  S  S2  8  0.3469  0.1070  0.1017  1
  S  S3  4  0.5000  0.0000  0.0836  1
]