data_[Ti4Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [18.5535]
_cell_length_b [3.4240]
_cell_length_c [5.8896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiHgS2]
_chemical_formula_sum '[Ti4 Hg4 S8]'
_cell_volume [373.5120]
_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
[
  Ti  Ti0  4  0.2500  0.7956  0.2505  1.0
  Hg  Hg1  2  0.0000  0.3783  0.0000  1.0
  Hg  Hg2  2  0.0000  0.3906  0.5000  1.0
  S  S3  4  0.1725  0.7965  0.5687  1.0
  S  S4  4  0.1733  0.2930  0.0693  1.0
]