data_[Cd4Br8]
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 [4.0670]
_cell_length_b [4.0670]
_cell_length_c [27.6933]
_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 '[Cd4 Br8]'
_cell_volume [396.6873]
_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
[
  Cd  Cd0  1  0.0000  0.0000  0.5626  1.0
  Cd  Cd1  1  0.3333  0.6667  0.0625  1.0
  Cd  Cd2  1  0.3333  0.6667  0.3123  1.0
  Cd  Cd3  1  0.3333  0.6667  0.8125  1.0
  Br  Br4  1  0.0000  0.0000  0.0058  1.0
  Br  Br5  1  0.0000  0.0000  0.2556  1.0
  Br  Br6  1  0.0000  0.0000  0.7558  1.0
  Br  Br7  1  0.3333  0.6667  0.5058  1.0
  Br  Br8  1  0.6667  0.3333  0.1193  1.0
  Br  Br9  1  0.6667  0.3333  0.3690  1.0
  Br  Br10  1  0.6667  0.3333  0.6194  1.0
  Br  Br11  1  0.6667  0.3333  0.8693  1.0
]