data_[Tl2Cu6Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0761]
_cell_length_b [7.0148]
_cell_length_c [7.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu3Cl8]
_chemical_formula_sum '[Tl2 Cu6 Cl16]'
_cell_volume [624.6460]
_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  2  0.0000  0.0000  0.0000  1
  Cu  Cu1  4  0.2500  0.2500  0.5000  1
  Cu  Cu2  2  0.0000  0.5000  0.0000  1
  Cl  Cl3  8  0.0074  0.2709  0.7740  1
  Cl  Cl4  4  0.2316  0.0000  0.2589  1
  Cl  Cl5  4  0.2469  0.5000  0.2926  1
]