data_[Tl6Fe3Pb3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8478]
_cell_length_b [7.8478]
_cell_length_c [19.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl2FePbBr6]
_chemical_formula_sum '[Tl6 Fe3 Pb3 Br18]'
_cell_volume [1030.5067]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0383  1.0
  Tl  Tl1  3  0.0000  0.0000  0.5407  1.0
  Fe  Fe2  3  0.0000  0.0000  0.3190  1.0
  Pb  Pb3  3  0.0000  0.0000  0.8177  1.0
  Br  Br4  9  0.0324  0.5974  0.0692  1.0
  Br  Br5  9  0.0984  0.3546  0.9127  1.0
]