data_[Ba8Hg4Te4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1793]
_cell_length_b [18.4599]
_cell_length_c [12.8852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HgTeS5]
_chemical_formula_sum '[Ba8 Hg4 Te4 S20]'
_cell_volume [994.0949]
_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  0.1071  0.6891  1.0
  Ba  Ba1  4  0.0000  0.1269  0.3019  1.0
  Hg  Hg2  4  0.0000  0.4577  0.4577  1.0
  Te  Te3  4  0.0000  0.2173  0.0123  1.0
  S  S4  4  0.0000  0.0590  0.0646  1.0
  S  S5  4  0.0000  0.2783  0.6510  1.0
  S  S6  4  0.0000  0.2968  0.3719  1.0
  S  S7  4  0.0000  0.3517  0.9987  1.0
  S  S8  4  0.0000  0.4979  0.7769  1.0
]