data_[Li2Hg4B2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.8492]
_cell_length_b [6.6458]
_cell_length_c [6.3753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiHg2BS4]
_chemical_formula_sum '[Li2 Hg4 B2 S8]'
_cell_volume [332.5603]
_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  0.8501  0.4901  1.0
  Hg  Hg1  4  0.2442  0.6910  0.0104  1.0
  B  B2  2  0.0000  0.1824  0.9974  1.0
  S  S3  4  0.2111  0.3110  0.9096  1.0
  S  S4  2  0.0000  0.1661  0.3011  1.0
  S  S5  2  0.0000  0.9161  0.8715  1.0
]