data_[Ca4Si8Hg4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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/c]
_cell_length_a [12.7351]
_cell_length_b [12.3798]
_cell_length_c [6.4963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaSi2HgS6]
_chemical_formula_sum '[Ca4 Si8 Hg4 S24]'
_cell_volume [967.2756]
_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
[
  Ca  Ca0  4  0.0000  0.1128  0.2500  1
  Si  Si1  8  0.2053  0.4284  0.2295  1
  Hg  Hg2  4  0.0000  0.2915  0.7500  1
  S  S3  8  0.1215  0.0751  0.6810  1
  S  S4  8  0.1335  0.4468  0.4905  1
  S  S5  8  0.1354  0.2723  0.1088  1
]