data_[Hg2Pd2S2]
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 [P-1]
_cell_length_a [3.5994]
_cell_length_b [5.8708]
_cell_length_c [6.3539]
_cell_angle_alpha [85.9713]
_cell_angle_beta [89.8044]
_cell_angle_gamma [74.2648]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgPdS]
_chemical_formula_sum '[Hg2 Pd2 S2]'
_cell_volume [128.8985]
_cell_formula_units_Z [2]
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  2  0.3611  0.8470  0.3255  1.0
  Pd  Pd1  1  0.0000  0.5000  0.5000  1.0
  Pd  Pd2  1  0.5000  0.5000  0.0000  1.0
  S  S3  2  0.0867  0.3026  0.1854  1.0
]