data_[Cs4Cd4Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [C2/m]
_cell_length_a [13.1692]
_cell_length_b [8.0941]
_cell_length_c [10.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCdHgBr3]
_chemical_formula_sum '[Cs4 Cd4 Hg4 Br12]'
_cell_volume [1032.6246]
_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
[
  Cs  Cs0  4  0.1896  0.5000  0.2118  1.0
  Cd  Cd1  4  0.0339  0.0000  0.2356  1.0
  Hg  Hg2  4  0.0000  0.2201  0.5000  1.0
  Br  Br3  8  0.0811  0.2612  0.8680  1.0
  Br  Br4  4  0.2420  0.0000  0.3853  1.0
]