data_[Cd3Hg3S6]
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 [R3m]
_cell_length_a [4.2222]
_cell_length_b [4.2222]
_cell_length_c [20.6311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CdHgS2]
_chemical_formula_sum '[Cd3 Hg3 S6]'
_cell_volume [318.5125]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5917  1.0
  Hg  Hg1  3  0.0000  0.0000  0.0908  1.0
  S  S2  3  0.0000  0.0000  0.4669  1.0
  S  S3  3  0.0000  0.0000  0.9649  1.0
]