data_[Tl12Cu4Cl24]
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 [Cmc2_1]
_cell_length_a [11.4609]
_cell_length_b [15.4248]
_cell_length_c [7.1999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3CuCl6]
_chemical_formula_sum '[Tl12 Cu4 Cl24]'
_cell_volume [1272.8103]
_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
[
  Tl  Tl0  8  0.2004  0.1160  0.9635  1.0
  Tl  Tl1  4  0.0000  0.3887  0.9393  1.0
  Cu  Cu2  4  0.0000  0.1754  0.5240  1.0
  Cl  Cl3  8  0.1669  0.2424  0.6309  1.0
  Cl  Cl4  8  0.1753  0.4943  0.2050  1.0
  Cl  Cl5  4  0.0000  0.0594  0.7101  1.0
  Cl  Cl6  4  0.0000  0.1873  0.2131  1.0
]