data_[Li4Cu4I16]
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 [C2/m]
_cell_length_a [24.2449]
_cell_length_b [5.6569]
_cell_length_c [6.7201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCuI4]
_chemical_formula_sum '[Li4 Cu4 I16]'
_cell_volume [885.8370]
_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
[
  Li  Li0  4  0.2417  0.0000  0.1892  1.0
  Cu  Cu1  4  0.1320  0.0000  0.5802  1.0
  I  I2  4  0.0395  0.0000  0.7076  1.0
  I  I3  4  0.1236  0.0000  0.1757  1.0
  I  I4  4  0.1388  0.5000  0.6080  1.0
  I  I5  4  0.2418  0.0000  0.7601  1.0
]