data_[Li2Cu4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/c]
_cell_length_a [8.4069]
_cell_length_b [7.4186]
_cell_length_c [12.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li(CuI3)2]
_chemical_formula_sum '[Li2 Cu4 I12]'
_cell_volume [632.8459]
_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
[
  Li  Li0  2  0.5000  0.0000  0.5000  1.0
  Cu  Cu1  4  0.1299  0.0120  0.6862  1.0
  I  I2  4  0.1559  0.7232  0.8177  1.0
  I  I3  4  0.1797  0.1794  0.5270  1.0
  I  I4  4  0.4685  0.1680  0.8606  1.0
]