data_[Cs1K2Nb1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P2/m]
_cell_length_a [5.9683]
_cell_length_b [10.0635]
_cell_length_c [7.6152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsK2NbCl8]
_chemical_formula_sum '[Cs1 K2 Nb1 Cl8]'
_cell_volume [438.6643]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.0000  1.0
  K  K1  2  0.5000  0.2781  0.5000  1.0
  Nb  Nb2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.1267  0.1683  0.8294  1.0
  Cl  Cl4  2  0.3707  0.0000  0.2286  1.0
  Cl  Cl5  2  0.4094  0.5000  0.7287  1.0
]