data_[Cs2Li2Nb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.5643]
_cell_length_b [7.5643]
_cell_length_c [17.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsLiNbI6]
_chemical_formula_sum '[Cs2 Li2 Nb2 I12]'
_cell_volume [865.8966]
_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
[
  Cs  Cs0  2  0.0000  0.0000  0.0000  1.0
  Li  Li1  2  0.3333  0.6667  0.7500  1.0
  Nb  Nb2  2  0.3333  0.6667  0.2500  1.0
  I  I3  12  0.0158  0.3761  0.1568  1.0
]