data_[Ba8Sn4Hg4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmc2_1]
_cell_length_a [4.1432]
_cell_length_b [19.5381]
_cell_length_c [12.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnHgS5]
_chemical_formula_sum '[Ba8 Sn4 Hg4 S20]'
_cell_volume [1011.8855]
_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
[
  Ba  Ba0  4  0.0000  0.1235  0.6804  1.0
  Ba  Ba1  4  0.0000  0.1237  0.3032  1.0
  Sn  Sn2  4  0.0000  0.4327  0.4427  1.0
  Hg  Hg3  4  0.0000  0.2371  0.0425  1.0
  S  S4  4  0.0000  0.0373  0.0506  1.0
  S  S5  4  0.0000  0.2924  0.6631  1.0
  S  S6  4  0.0000  0.3192  0.3722  1.0
  S  S7  4  0.0000  0.3618  0.9925  1.0
  S  S8  4  0.0000  0.4959  0.2768  1.0
]