data_[K2Nb2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.3300]
_cell_length_b [7.5074]
_cell_length_c [10.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KNbCl6]
_chemical_formula_sum '[K2 Nb2 Cl12]'
_cell_volume [573.0539]
_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  0.1692  0.7139  1.0
  Nb  Nb1  2  0.0000  0.7408  0.9986  1.0
  Cl  Cl2  4  0.2290  0.9722  0.9958  1.0
  Cl  Cl3  4  0.2301  0.5223  0.9969  1.0
  Cl  Cl4  2  0.0000  0.7492  0.2268  1.0
  Cl  Cl5  2  0.0000  0.7509  0.7693  1.0
]