data_[Cs3Li1Cu2I6]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.4935]
_cell_length_b [8.4935]
_cell_length_c [9.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Li(CuI3)2]
_chemical_formula_sum '[Cs3 Li1 Cu2 I6]'
_cell_volume [621.8105]
_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  2  0.3333  0.6667  0.6512  1
  Cs  Cs1  1  0.0000  0.0000  0.0000  1
  Li  Li2  1  0.0000  0.0000  0.5000  1
  Cu  Cu3  2  0.3333  0.6667  0.2964  1
  I  I4  6  0.1617  0.8383  0.3044  1
]