data_[Hg2Pd4S6]
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-3m1]
_cell_length_a [7.1267]
_cell_length_b [7.1267]
_cell_length_c [5.3615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HgPd2S3]
_chemical_formula_sum '[Hg2 Pd4 S6]'
_cell_volume [235.8299]
_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  0.3333  0.6667  0.3800  1
  Pd  Pd1  3  0.0000  0.5000  0.0000  1
  Pd  Pd2  1  0.0000  0.0000  0.0000  1
  S  S3  6  0.1729  0.3459  0.7720  1
]