data_[Li2Ti2Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [Pmn2_1]
_cell_length_a [8.2678]
_cell_length_b [7.0270]
_cell_length_c [6.7698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiTi(HgS2)2]
_chemical_formula_sum '[Li2 Ti2 Hg4 S8]'
_cell_volume [393.3139]
_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
[
  Li  Li0  2  0.0000  0.8395  0.4950  1
  Ti  Ti1  2  0.0000  0.1661  0.9973  1
  Hg  Hg2  4  0.2495  0.6744  0.0070  1
  S  S3  4  0.2360  0.3147  0.8956  1
  S  S4  2  0.0000  0.1582  0.3383  1
  S  S5  2  0.0000  0.8641  0.8642  1
]