data_[Sn8Hg4S8]
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 [P2_1/c]
_cell_length_a [6.3958]
_cell_length_b [9.0369]
_cell_length_c [10.4065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2HgS2]
_chemical_formula_sum '[Sn8 Hg4 S8]'
_cell_volume [586.1637]
_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  0.2205  0.5815  0.9451  1
  Sn  Sn1  4  0.3543  0.1082  0.1197  1
  Hg  Hg2  4  0.0761  0.2333  0.8322  1
  S  S3  4  0.2958  0.6346  0.4615  1
  S  S4  4  0.4497  0.0430  0.6630  1
]