data_[Hg4Pd4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8277]
_cell_length_b [12.3221]
_cell_length_c [6.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgPdS2]
_chemical_formula_sum '[Hg4 Pd4 S8]'
_cell_volume [415.6079]
_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
[
  Hg  Hg0  4  0.0000  0.1136  0.7500  1
  Pd  Pd1  4  0.0000  0.2505  0.2500  1
  S  S2  8  0.2479  0.1215  0.4987  1
]