data_[Ti2Br8]
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/c]
_cell_length_a [7.1028]
_cell_length_b [8.3280]
_cell_length_c [6.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TiBr4]
_chemical_formula_sum '[Ti2 Br8]'
_cell_volume [361.5033]
_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  0.0000  0.1513  0.2500  1.0
  Br  Br1  4  0.2080  0.0985  0.9977  1.0
  Br  Br2  4  0.2316  0.3341  0.4655  1.0
]