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 [P2]
_cell_length_a [5.8792]
_cell_length_b [3.4192]
_cell_length_c [9.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [TiHgS2]
_chemical_formula_sum '[Ti2 Hg2 S4]'
_cell_volume [185.5801]
_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  1  0.0000  0.7130  0.5000  1.0
  Ti  Ti1  1  0.5000  0.2074  0.5000  1.0
  Hg  Hg2  1  0.0000  0.9525  0.0000  1.0
  Hg  Hg3  1  0.5000  0.9317  0.0000  1.0
  S  S4  2  0.1012  0.2109  0.3451  1.0
  S  S5  2  0.3987  0.7094  0.6547  1.0
]