data_[Ti2Tl8Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [8.7946]
_cell_length_b [8.7946]
_cell_length_c [9.6350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ti(Tl2Br3)2]
_chemical_formula_sum '[Ti2 Tl8 Br12]'
_cell_volume [745.2168]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.5000  1
  Tl  Tl1  8  0.1540  0.6540  0.2500  1
  Br  Br2  8  0.1260  0.2824  0.5000  1
  Br  Br3  4  0.0000  0.0000  0.2227  1
]