data_[Tl4Cu2I4Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0865]
_cell_length_b [5.0865]
_cell_length_c [17.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tl2Cu(ICl)2]
_chemical_formula_sum '[Tl4 Cu2 I4 Cl4]'
_cell_volume [442.3931]
_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  0.0000  0.0000  0.3726  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.0000  0.0000  0.1576  1
  Cl  Cl3  4  0.0000  0.5000  0.0000  1
]