data_[Cs4Li4Cu4I12]
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 [C2/m]
_cell_length_a [16.2350]
_cell_length_b [8.5225]
_cell_length_c [8.1368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsLiCuI3]
_chemical_formula_sum '[Cs4 Li4 Cu4 I12]'
_cell_volume [1089.6167]
_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
[
  Cs  Cs0  4  0.2268  0.5000  0.2141  1.0
  Li  Li1  4  0.0443  0.0000  0.2391  1.0
  Cu  Cu2  4  0.0000  0.2665  0.5000  1.0
  I  I3  8  0.0616  0.2522  0.8023  1.0
  I  I4  4  0.2087  0.0000  0.2898  1.0
]