data_[Hf8Hg2S2]
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 [C2/m]
_cell_length_a [12.8864]
_cell_length_b [3.2585]
_cell_length_c [6.7936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf4HgS]
_chemical_formula_sum '[Hf8 Hg2 S2]'
_cell_volume [258.1543]
_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
[
  Hf  Hf0  4  0.1518  0.0000  0.8543  1
  Hf  Hf1  4  0.1544  0.5000  0.2969  1
  Hg  Hg2  2  0.0000  0.5000  0.5000  1
  S  S3  2  0.0000  0.0000  0.0000  1
]