data_[Tl8Cu8Br20]
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 [Ima2]
_cell_length_a [22.4162]
_cell_length_b [7.0731]
_cell_length_c [7.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Tl2Cu2Br5]
_chemical_formula_sum '[Tl8 Cu8 Br20]'
_cell_volume [1119.7590]
_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  0.1127  0.5122  0.9991  1
  Cu  Cu1  4  0.0000  0.0000  0.0060  1
  Cu  Cu2  4  0.2500  0.0821  0.9711  1
  Br  Br3  8  0.0020  0.2491  0.7552  1
  Br  Br4  8  0.1490  0.5220  0.5298  1
  Br  Br5  4  0.2500  0.0983  0.6190  1
]