data_[Tl4Cu6I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/m]
_cell_length_a [15.5446]
_cell_length_b [9.2071]
_cell_length_c [7.3983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cu3I8]
_chemical_formula_sum '[Tl4 Cu6 I16]'
_cell_volume [1008.9068]
_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
[
  Tl  Tl0  4  0.2448  0.0000  0.0724  1.0
  Cu  Cu1  4  0.0000  0.3353  0.0000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  I  I3  8  0.0862  0.2240  0.7860  1.0
  I  I4  4  0.1218  0.5000  0.2315  1.0
  I  I5  4  0.1472  0.0000  0.4067  1.0
]