data_[K8Nb4Al4S20]
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
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6126]
_cell_length_b [18.3488]
_cell_length_c [14.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2NbAlS5]
_chemical_formula_sum '[K8 Nb4 Al4 S20]'
_cell_volume [936.3160]
_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  0.0000  0.0958  0.6674  1.0
  K  K1  4  0.0000  0.1292  0.3014  1.0
  Nb  Nb2  4  0.0000  0.2267  0.0272  1.0
  Al  Al3  4  0.0000  0.4267  0.4382  1.0
  S  S4  4  0.0000  0.0694  0.0374  1.0
  S  S5  4  0.0000  0.2791  0.6470  1.0
  S  S6  4  0.0000  0.3024  0.4038  1.0
  S  S7  4  0.0000  0.3461  0.9947  1.0
  S  S8  4  0.0000  0.4899  0.3070  1.0
]