data_[Cd4Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3093]
_cell_length_b [8.4486]
_cell_length_c [6.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CdHgS2]
_chemical_formula_sum '[Cd4 Hg4 S8]'
_cell_volume [425.0959]
_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
[
  Cd  Cd0  4  0.0840  0.3751  0.0005  1.0
  Hg  Hg1  4  0.0847  0.8755  0.0004  1.0
  S  S2  4  0.0810  0.3766  0.6265  1.0
  S  S3  4  0.0843  0.8731  0.6224  1.0
]