data_[Cd1Hg2Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0764]
_cell_length_b [7.8756]
_cell_length_c [22.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [96.9201]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd(HgBr3)2]
_chemical_formula_sum '[Cd1 Hg2 Br6]'
_cell_volume [709.6971]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1
  Hg  Hg1  2  0.0489  0.7270  0.3656  1
  Br  Br2  2  0.0421  0.2453  0.5008  1
  Br  Br3  2  0.4188  0.4961  0.6632  1
  Br  Br4  2  0.4650  0.9970  0.3681  1
]