data_[Ti2Hg2S4]
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 [5.9072]
_cell_length_b [3.3966]
_cell_length_c [9.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiHgS2]
_chemical_formula_sum '[Ti2 Hg2 S4]'
_cell_volume [183.2605]
_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
[
  Ti  Ti0  2  0.0000  0.1677  0.0000  1.0
  Hg  Hg1  2  0.0000  0.6842  0.5000  1.0
  S  S2  4  0.2130  0.6654  0.1565  1.0
]