data_[Cd2Hg6S8]
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 [Pmn2_1]
_cell_length_a [8.4569]
_cell_length_b [7.3260]
_cell_length_c [6.9035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CdHg3S4]
_chemical_formula_sum '[Cd2 Hg6 S8]'
_cell_volume [427.7100]
_cell_formula_units_Z [2]
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  2  0.0000  0.1672  0.0020  1
  Hg  Hg1  4  0.2495  0.6669  0.0025  1
  Hg  Hg2  2  0.0000  0.8332  0.5031  1
  S  S3  4  0.2483  0.3325  0.1253  1
  S  S4  2  0.0000  0.1671  0.6289  1
  S  S5  2  0.0000  0.8364  0.1257  1
]