data_[Tl2Cu6Br8]
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 [Pmn2_1]
_cell_length_a [8.5565]
_cell_length_b [7.2340]
_cell_length_c [7.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TlCu3Br4]
_chemical_formula_sum '[Tl2 Cu6 Br8]'
_cell_volume [444.9383]
_cell_formula_units_Z [2]
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  2  0.0000  0.1699  0.9689  1
  Cu  Cu1  4  0.2487  0.6657  0.0117  1
  Cu  Cu2  2  0.0000  0.8102  0.5083  1
  Br  Br3  4  0.2111  0.6372  0.6678  1
  Br  Br4  2  0.0000  0.1519  0.5188  1
  Br  Br5  2  0.0000  0.7667  0.1605  1
]