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 [P3m1]
_cell_length_a [4.0690]
_cell_length_b [4.0690]
_cell_length_c [20.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdBr2]
_chemical_formula_sum '[Cd3 Br6]'
_cell_volume [298.5335]
_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  1  0.0000  0.0000  0.4163  1.0
  Cd  Cd1  1  0.0000  0.0000  0.7500  1.0
  Cd  Cd2  1  0.3333  0.6667  0.0837  1.0
  Br  Br3  1  0.0000  0.0000  0.0083  1.0
  Br  Br4  1  0.3333  0.6667  0.3410  1.0
  Br  Br5  1  0.3333  0.6667  0.6746  1.0
  Br  Br6  1  0.6667  0.3333  0.1590  1.0
  Br  Br7  1  0.6667  0.3333  0.4917  1.0
  Br  Br8  1  0.6667  0.3333  0.8254  1.0
]