data_[Hg4P8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2667]
_cell_length_b [13.2296]
_cell_length_c [5.7136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg(PS3)2]
_chemical_formula_sum '[Hg4 P8 S24]'
_cell_volume [907.0129]
_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
[
  Hg  Hg0  4  0.0000  0.2576  0.7500  1.0
  P  P1  8  0.2321  0.4198  0.8018  1.0
  S  S2  8  0.1068  0.0859  0.0922  1.0
  S  S3  8  0.1523  0.2900  0.6223  1.0
  S  S4  8  0.1624  0.4454  0.0755  1.0
]