data_[Pd8Se12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6148]
_cell_length_b [3.7577]
_cell_length_c [11.7372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pd2Se3S]
_chemical_formula_sum '[Pd8 Se12 S4]'
_cell_volume [473.9521]
_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  0.1213  0.0000  0.8715  1
  Pd  Pd1  4  0.1247  0.5000  0.3724  1
  Se  Se2  4  0.1149  0.0000  0.2238  1
  Se  Se3  4  0.1390  0.0000  0.5229  1
  Se  Se4  4  0.1411  0.5000  0.0233  1
  S  S5  4  0.1021  0.5000  0.7310  1
]