data_[K4Bi4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.2826]
_cell_length_b [12.2517]
_cell_length_c [6.2754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KBiS2]
_chemical_formula_sum '[K4 Bi4 S8]'
_cell_volume [483.0310]
_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  0.0108  0.8755  0.4463  1.0
  Bi  Bi1  4  0.0186  0.3753  0.4721  1.0
  S  S2  4  0.0123  0.6056  0.3842  1.0
  S  S3  4  0.0705  0.8545  0.9477  1.0
]