data_[Li4Cu2I6]
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 [Imm2]
_cell_length_a [4.4189]
_cell_length_b [13.3454]
_cell_length_c [6.3350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2CuI3]
_chemical_formula_sum '[Li4 Cu2 I6]'
_cell_volume [373.5871]
_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  4  0.0000  0.1651  0.7508  1.0
  Cu  Cu1  2  0.0000  0.5000  0.7465  1.0
  I  I2  4  0.0000  0.3390  0.9890  1.0
  I  I3  2  0.0000  0.0000  0.0169  1.0
]