data_[Ti2Tl6Br14]
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 [Cm]
_cell_length_a [11.3585]
_cell_length_b [9.9743]
_cell_length_c [8.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiTl3Br7]
_chemical_formula_sum '[Ti2 Tl6 Br14]'
_cell_volume [827.3699]
_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  0.4880  0.5000  0.9731  1
  Tl  Tl1  4  0.0006  0.2104  0.4836  1
  Tl  Tl2  2  0.4859  0.0000  0.9422  1
  Br  Br3  4  0.1262  0.1826  0.1887  1
  Br  Br4  4  0.3484  0.3213  0.7402  1
  Br  Br5  2  0.1507  0.0000  0.8357  1
  Br  Br6  2  0.3309  0.5000  0.1084  1
  Br  Br7  2  0.4691  0.0000  0.5657  1
]