data_[K18Pb6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.3742]
_cell_length_b [13.3742]
_cell_length_c [16.1016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3PbBr6]
_chemical_formula_sum '[K18 Pb6 Br36]'
_cell_volume [2494.2445]
_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
[
  K  K0  18  0.0568  0.7850  0.7019  1
  Pb  Pb1  3  0.0000  0.0000  0.0000  1
  Pb  Pb2  3  0.0000  0.0000  0.5000  1
  Br  Br3  18  0.0163  0.8254  0.9002  1
  Br  Br4  18  0.0407  0.8491  0.3935  1
]