data_[Ti16Br8Cl32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.9440]
_cell_length_b [17.0740]
_cell_length_c [6.5471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ti2BrCl4]
_chemical_formula_sum '[Ti16 Br8 Cl32]'
_cell_volume [1335.1599]
_cell_formula_units_Z [8]
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  16  0.1011  0.3236  0.9669  1
  Br  Br1  8  0.0000  0.0000  0.9189  1
  Cl  Cl2  16  0.0293  0.1987  0.8040  1
  Cl  Cl3  16  0.0582  0.0962  0.3948  1
]