data_[K1Nb1S1O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8813]
_cell_length_b [3.8813]
_cell_length_c [6.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KNbSO2]
_chemical_formula_sum '[K1 Nb1 S1 O2]'
_cell_volume [96.1881]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.6414  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0423  1.0
  S  S2  1  0.0000  0.0000  0.3939  1.0
  O  O3  2  0.0000  0.5000  0.9614  1.0
]