data_[K6Nb6]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0632]
_cell_length_b [6.7920]
_cell_length_c [19.0582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KNb]
_chemical_formula_sum '[K6 Nb6]'
_cell_volume [396.5087]
_cell_formula_units_Z [6]
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  0.5000  0.3059  1
  K  K1  2  0.0000  0.0000  0.0000  1
  Nb  Nb2  4  0.0000  0.5000  0.1103  1
  Nb  Nb3  2  0.0000  0.0000  0.5000  1
]