data_[Sn4Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9714]
_cell_length_b [4.0382]
_cell_length_c [13.5364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnHgS2]
_chemical_formula_sum '[Sn4 Hg4 S8]'
_cell_volume [435.7325]
_cell_formula_units_Z [4]
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
[
  Sn  Sn0  4  0.0777  0.7500  0.1492  1.0
  Hg  Hg1  4  0.1557  0.2500  0.3907  1.0
  S  S2  4  0.0596  0.7500  0.7403  1.0
  S  S3  4  0.1972  0.2500  0.9680  1.0
]