data_[Cs4Si4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5930]
_cell_length_b [7.5031]
_cell_length_c [7.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSiHgS3]
_chemical_formula_sum '[Cs4 Si4 Hg4 S12]'
_cell_volume [773.8606]
_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
[
  Cs  Cs0  4  0.1879  0.5000  0.2159  1.0
  Si  Si1  4  0.0067  0.0000  0.1529  1.0
  Hg  Hg2  4  0.0000  0.2381  0.5000  1.0
  S  S3  8  0.0778  0.2387  0.8129  1.0
  S  S4  4  0.1537  0.0000  0.3330  1.0
]