data_[Hf4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2098]
_cell_length_b [3.7675]
_cell_length_c [14.0481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfHgS3]
_chemical_formula_sum '[Hf4 Hg4 S12]'
_cell_volume [487.4337]
_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
[
  Hf  Hf0  4  0.1711  0.2500  0.0269  1
  Hg  Hg1  4  0.0157  0.2500  0.6307  1
  S  S2  4  0.0262  0.7500  0.1032  1
  S  S3  4  0.1804  0.7500  0.6795  1
  S  S4  4  0.1909  0.2500  0.4383  1
]