data_[K2Nb8S16]
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 [17.4322]
_cell_length_b [3.3845]
_cell_length_c [12.1857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.9047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K(NbS2)4]
_chemical_formula_sum '[K2 Nb8 S16]'
_cell_volume [535.0833]
_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  2  0.0000  0.5000  0.0000  1
  Nb  Nb1  4  0.1594  0.5000  0.4797  1
  Nb  Nb2  4  0.1739  0.0000  0.8470  1
  S  S3  4  0.0371  0.5000  0.7239  1
  S  S4  4  0.1447  0.0000  0.6089  1
  S  S5  4  0.1518  0.0000  0.3191  1
  S  S6  4  0.1889  0.0000  0.0630  1
]