data_[Tl4Cu4Cl12]
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/c]
_cell_length_a [11.8740]
_cell_length_b [7.2655]
_cell_length_c [7.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlCuCl3]
_chemical_formula_sum '[Tl4 Cu4 Cl12]'
_cell_volume [499.7906]
_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  4  0.0000  0.2596  0.7500  1.0
  Cu  Cu1  4  0.2500  0.2500  0.5000  1.0
  Cl  Cl2  8  0.2449  0.0247  0.7066  1.0
  Cl  Cl3  4  0.0000  0.2555  0.2500  1.0
]