data_[Cd3Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0702]
_cell_length_b [4.0702]
_cell_length_c [20.6798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdBr2]
_chemical_formula_sum '[Cd3 Br6]'
_cell_volume [296.6980]
_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  2  0.3333  0.6667  0.3331  1.0
  Cd  Cd1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.0000  0.0000  0.2572  1.0
  Br  Br3  2  0.3333  0.6667  0.5910  1.0
  Br  Br4  2  0.3333  0.6667  0.9241  1.0
]