data_[Si2Hg8S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [8.7421]
_cell_length_b [8.7421]
_cell_length_c [5.8371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [SiHg4S5]
_chemical_formula_sum '[Si2 Hg8 S10]'
_cell_volume [446.0982]
_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
[
  Si  Si0  2  0.0000  0.0000  0.9416  1
  Hg  Hg1  8  0.1150  0.2879  0.4870  1
  S  S2  8  0.0590  0.2543  0.0112  1
  S  S3  2  0.0000  0.0000  0.5556  1
]