data_[Cd8Hg8S8Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.7042]
_cell_length_b [17.3643]
_cell_length_c [5.5079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CdHgSBr]
_chemical_formula_sum '[Cd8 Hg8 S8 Br8]'
_cell_volume [928.1145]
_cell_formula_units_Z [8]
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  8  0.2434  0.3564  0.0000  1
  Hg  Hg1  4  0.0000  0.1235  0.5000  1
  Hg  Hg2  4  0.1431  0.5000  0.5000  1
  S  S3  8  0.2448  0.1347  0.5000  1
  Br  Br4  4  0.0000  0.2523  0.0000  1
  Br  Br5  2  0.0000  0.0000  0.0000  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]