data_[Pd4W4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5670]
_cell_length_b [2.9549]
_cell_length_c [6.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PdWS]
_chemical_formula_sum '[Pd4 W4 S4]'
_cell_volume [203.0850]
_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  4  0.0738  0.5000  0.7494  1
  W  W1  4  0.1425  0.0000  0.4621  1
  S  S2  4  0.1635  0.5000  0.1871  1
]