data_[Tl4Cu8Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.1288]
_cell_length_b [4.0883]
_cell_length_c [7.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu2Br3]
_chemical_formula_sum '[Tl4 Cu8 Br12]'
_cell_volume [683.8376]
_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  0.1310  0.5000  0.4389  1.0
  Cu  Cu1  4  0.0543  0.0000  0.9699  1.0
  Cu  Cu2  4  0.2144  0.5000  0.0341  1.0
  Br  Br3  4  0.0327  0.0000  0.2838  1.0
  Br  Br4  4  0.1095  0.5000  0.8940  1.0
  Br  Br5  4  0.2309  0.0000  0.2374  1.0
]