data_[Tl4Cu2Pb2Br12]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5579]
_cell_length_b [7.8948]
_cell_length_c [13.1507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2CuPbBr6]
_chemical_formula_sum '[Tl4 Cu2 Pb2 Br12]'
_cell_volume [642.9984]
_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  0.2722  0.0725  0.2490  1.0
  Cu  Cu1  2  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  2  0.5000  0.0000  0.0000  1.0
  Br  Br3  4  0.1505  0.0129  0.7312  1.0
  Br  Br4  4  0.2293  0.7195  0.5419  1.0
  Br  Br5  4  0.3214  0.1894  0.5380  1.0
]