data_[K4Nb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2650]
_cell_length_b [7.0598]
_cell_length_c [5.9221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNbS3]
_chemical_formula_sum '[K4 Nb4 S12]'
_cell_volume [512.2099]
_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  0.1659  0.5000  0.7499  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  Nb  Nb2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.0813  0.2439  0.2578  1
  S  S4  4  0.1623  0.0000  0.7654  1
]