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 [Pm]
_cell_length_a [7.2323]
_cell_length_b [11.4082]
_cell_length_c [18.4328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiBr4]
_chemical_formula_sum '[Ti2 Br8]'
_cell_volume [1520.8420]
_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  0.1719  0.3099  0.4970  1
  Br  Br1  2  0.2819  0.3166  0.6158  1
  Br  Br2  2  0.3378  0.1761  0.4296  1
  Br  Br3  2  0.8604  0.2687  0.4920  1
  Br  Br4  1  0.2411  0.5000  0.4306  1
  Br  Br5  1  0.6800  0.0000  0.5005  1
]