data_[Ti4Tl4Br20]
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/c]
_cell_length_a [12.2436]
_cell_length_b [8.6709]
_cell_length_c [10.2047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiTlBr5]
_chemical_formula_sum '[Ti4 Tl4 Br20]'
_cell_volume [997.7601]
_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  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.4695  0.2500  1.0
  Br  Br2  8  0.0876  0.2586  0.9921  1.0
  Br  Br3  8  0.2001  0.1094  0.6194  1.0
  Br  Br4  4  0.0000  0.0853  0.2500  1.0
]