data_[Li4Tl4Cu8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4195]
_cell_length_b [13.2557]
_cell_length_c [7.4804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTl(CuI3)2]
_chemical_formula_sum '[Li4 Tl4 Cu8 I24]'
_cell_volume [1401.0806]
_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  0.0000  0.2918  0.7500  1.0
  Tl  Tl1  4  0.0000  0.1018  0.2500  1.0
  Cu  Cu2  8  0.1830  0.4164  0.3009  1.0
  I  I3  8  0.1267  0.2597  0.1040  1.0
  I  I4  8  0.1298  0.0928  0.6477  1.0
  I  I5  8  0.1313  0.4215  0.6147  1.0
]