data_[Ti4Br16]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2198]
_cell_length_b [7.4418]
_cell_length_c [11.2165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiBr4]
_chemical_formula_sum '[Ti4 Br16]'
_cell_volume [918.0428]
_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  0.2500  0.0780  0.8677  1.0
  Br  Br1  4  0.0826  0.0793  0.7063  1.0
  Br  Br2  4  0.1979  0.5692  0.5342  1.0
  Br  Br3  4  0.3078  0.1264  0.4214  1.0
  Br  Br4  4  0.4117  0.5727  0.3083  1.0
]