data_[K16B6S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.6107]
_cell_length_b [6.3092]
_cell_length_c [8.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K8B3S8]
_chemical_formula_sum '[K16 B6 S16]'
_cell_volume [1204.9122]
_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  0.0287  0.0000  0.2510  1
  K  K1  4  0.1172  0.5000  0.9379  1
  K  K2  4  0.1754  0.5000  0.4634  1
  K  K3  4  0.1986  0.0000  0.7933  1
  B  B4  4  0.1835  0.0000  0.1967  1
  B  B5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.0186  0.5000  0.3282  1
  S  S7  4  0.1131  0.0000  0.0191  1
  S  S8  4  0.1753  0.0000  0.3955  1
  S  S9  4  0.2386  0.5000  0.8289  1
]