data_[Tl3In3Pb6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1550]
_cell_length_b [8.1550]
_cell_length_c [20.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlIn(PbBr3)2]
_chemical_formula_sum '[Tl3 In3 Pb6 Br18]'
_cell_volume [1202.3523]
_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  0.3042  1.0
  In  In1  3  0.0000  0.0000  0.8067  1.0
  Pb  Pb2  3  0.0000  0.0000  0.0134  1.0
  Pb  Pb3  3  0.0000  0.0000  0.5122  1.0
  Br  Br4  9  0.0691  0.7176  0.0874  1.0
  Br  Br5  9  0.0711  0.3532  0.5867  1.0
]