data_[Ti3Tl6In3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.9590]
_cell_length_b [7.9590]
_cell_length_c [19.9044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiTl2InBr6]
_chemical_formula_sum '[Ti3 Tl6 In3 Br18]'
_cell_volume [1091.9463]
_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
[
  Ti  Ti0  3  0.0000  0.0000  0.6765  1
  Tl  Tl1  3  0.0000  0.0000  0.4637  1
  Tl  Tl2  3  0.0000  0.0000  0.9759  1
  In  In3  3  0.0000  0.0000  0.1852  1
  Br  Br4  9  0.0394  0.4268  0.4154  1
  Br  Br5  9  0.0929  0.7090  0.2636  1
]