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/m]
_cell_length_a [14.5721]
_cell_length_b [4.8098]
_cell_length_c [9.3837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCuCl3]
_chemical_formula_sum '[Tl4 Cu4 Cl12]'
_cell_volume [616.3547]
_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  0.1080  0.5000  0.4372  1.0
  Cu  Cu1  4  0.1692  0.0000  0.8845  1.0
  Cl  Cl2  4  0.0083  0.0000  0.7802  1.0
  Cl  Cl3  4  0.1776  0.5000  0.9378  1.0
  Cl  Cl4  4  0.2159  0.0000  0.6496  1.0
]