data_[Cs18Sb6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.3130]
_cell_length_b [14.3130]
_cell_length_c [16.9594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs3SbBr6]
_chemical_formula_sum '[Cs18 Sb6 Br36]'
_cell_volume [3008.8683]
_cell_formula_units_Z [6]
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  18  0.0485  0.7763  0.7022  1.0
  Sb  Sb1  3  0.0000  0.0000  0.0000  1.0
  Sb  Sb2  3  0.0000  0.0000  0.5000  1.0
  Br  Br3  18  0.0172  0.8448  0.9051  1.0
  Br  Br4  18  0.0317  0.8550  0.4038  1.0
]