data_[Pd16Au4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6241]
_cell_length_b [5.3298]
_cell_length_c [5.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pd4AuS]
_chemical_formula_sum '[Pd16 Au4 S4]'
_cell_volume [395.1753]
_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
[
  Pd  Pd0  8  0.0885  0.4137  0.4367  1.0
  Pd  Pd1  8  0.1766  0.1167  0.1046  1.0
  Au  Au2  4  0.0000  0.0980  0.7500  1.0
  S  S3  4  0.2500  0.2500  0.5000  1.0
]