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 [Pna2_1]
_cell_length_a [6.4305]
_cell_length_b [10.4804]
_cell_length_c [6.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SnHgS2]
_chemical_formula_sum '[Sn4 Hg4 S8]'
_cell_volume [421.6167]
_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  0.0309  0.8752  0.0318  1.0
  Hg  Hg1  4  0.0345  0.3737  0.0241  1.0
  S  S2  4  0.0470  0.8597  0.6078  1.0
  S  S3  4  0.0611  0.3929  0.5861  1.0
]