data_[Ti4Tl8Br8]
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 [C2]
_cell_length_a [9.8013]
_cell_length_b [7.1773]
_cell_length_c [21.2613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ti(TlBr)2]
_chemical_formula_sum '[Ti4 Tl8 Br8]'
_cell_volume [1495.6624]
_cell_formula_units_Z [4]
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  0.0899  0.5000  1
  Ti  Ti1  2  0.0000  0.7193  0.5000  1
  Tl  Tl2  4  0.2051  0.7828  0.6474  1
  Tl  Tl3  4  0.2170  0.4143  0.5055  1
  Br  Br4  4  0.0248  0.1486  0.6174  1
  Br  Br5  4  0.0906  0.6530  0.3868  1
]