data_[K36Se6Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.7240]
_cell_length_b [13.7240]
_cell_length_c [16.4832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K6SeBr4]
_chemical_formula_sum '[K36 Se6 Br24]'
_cell_volume [2688.6194]
_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  36  0.0423  0.1975  0.8902  1
  Se  Se1  6  0.0000  0.0000  0.0000  1
  Br  Br2  18  0.0000  0.3492  0.7500  1
  Br  Br3  6  0.0000  0.0000  0.2500  1
]