data_[Tl4Cu2Br12]
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 [P2_1/c]
_cell_length_a [7.0548]
_cell_length_b [7.0478]
_cell_length_c [14.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2CuBr6]
_chemical_formula_sum '[Tl4 Cu2 Br12]'
_cell_volume [615.1779]
_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  4  0.1848  0.0269  0.6865  1.0
  Cu  Cu1  2  0.5000  0.0000  0.5000  1.0
  Br  Br2  4  0.1791  0.7394  0.3407  1.0
  Br  Br3  4  0.2063  0.1932  0.4946  1.0
  Br  Br4  4  0.4959  0.2102  0.3456  1.0
]