data_[K4Pb6Br16]
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/m]
_cell_length_a [16.3139]
_cell_length_b [9.0505]
_cell_length_c [7.7127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Pb3Br8]
_chemical_formula_sum '[K4 Pb6 Br16]'
_cell_volume [1077.2928]
_cell_formula_units_Z [2]
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  0.2319  0.5000  0.6571  1.0
  Pb  Pb1  4  0.0000  0.2604  0.0000  1.0
  Pb  Pb2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.1146  0.2297  0.4002  1.0
  Br  Br4  4  0.1106  0.0000  0.9091  1.0
  Br  Br5  4  0.1142  0.5000  0.9413  1.0
]