data_[K12Sn3Bi9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2589]
_cell_length_b [8.2589]
_cell_length_c [22.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4SnBi3S8]
_chemical_formula_sum '[K12 Sn3 Bi9 S24]'
_cell_volume [1319.4373]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1.0
  K  K1  3  -0.0000  -0.0000  0.5000  1.0
  Sn  Sn2  3  0.0000  0.0000  0.0000  1.0
  Bi  Bi3  9  0.0000  0.5000  0.0000  1.0
  S  S4  18  0.0065  0.5032  0.7359  1.0
  S  S5  6  0.0000  0.0000  0.2625  1.0
]