data_[Li4Nb4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6497]
_cell_length_b [9.8623]
_cell_length_c [9.6427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNbCl5]
_chemical_formula_sum '[Li4 Nb4 Cl20]'
_cell_volume [795.2077]
_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
[
  Li  Li0  4  0.0000  0.1180  0.7500  1.0
  Nb  Nb1  4  0.2500  0.2500  0.5000  1.0
  Cl  Cl2  8  0.1158  0.2863  0.6501  1.0
  Cl  Cl3  8  0.1838  0.0108  0.4744  1.0
  Cl  Cl4  4  0.0000  0.3106  0.2500  1.0
]