data_[Tl2Cd1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2698]
_cell_length_b [7.5399]
_cell_length_c [7.6568]
_cell_angle_alpha [116.7320]
_cell_angle_beta [115.3336]
_cell_angle_gamma [90.6872]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2CdCuBr6]
_chemical_formula_sum '[Tl2 Cd1 Cu1 Br6]'
_cell_volume [327.7423]
_cell_formula_units_Z [1]
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  0.2652  0.2851  0.5537  1.0
  Cd  Cd1  1  0.5000  0.0000  0.0000  1.0
  Cu  Cu2  1  0.0000  0.5000  0.0000  1.0
  Br  Br3  2  0.1338  0.7104  0.8915  1.0
  Br  Br4  2  0.2963  0.3430  0.0336  1.0
  Br  Br5  2  0.3190  0.8440  0.5672  1.0
]