data_[Cs3K9Zn12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [15.5802]
_cell_length_b [15.5802]
_cell_length_c [13.1420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsK3(ZnBr3)4]
_chemical_formula_sum '[Cs3 K9 Zn12 Br36]'
_cell_volume [2762.7101]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.0000  1.0
  K  K1  9  0.0000  0.5426  0.0000  1.0
  Zn  Zn2  9  0.0000  0.4491  0.5000  1.0
  Zn  Zn3  3  0.0000  0.0000  0.5000  1.0
  Br  Br4  18  0.0329  0.2132  0.1617  1.0
  Br  Br5  9  0.0000  0.6001  0.5000  1.0
  Br  Br6  9  0.0000  0.8494  0.5000  1.0
]