data_[K4Pb8Br20]
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 [C2/c]
_cell_length_a [15.2104]
_cell_length_b [8.2934]
_cell_length_c [11.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KPb2Br5]
_chemical_formula_sum '[K4 Pb8 Br20]'
_cell_volume [1305.1498]
_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
[
  K  K0  4  0.0000  0.0000  0.0000  1
  Pb  Pb1  8  0.1222  0.4956  0.2069  1
  Br  Br2  8  0.0851  0.3505  0.9407  1
  Br  Br3  8  0.2010  0.1819  0.6630  1
  Br  Br4  4  0.0000  0.2255  0.2500  1
]