data_[Ti4H4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0517]
_cell_length_b [5.3168]
_cell_length_c [6.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiHBr]
_chemical_formula_sum '[Ti4 H4 Br4]'
_cell_volume [184.8913]
_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  0.1152  0.0594  0.8313  1
  H  H1  4  0.0958  0.2128  0.1017  1
  Br  Br2  4  0.3700  0.7370  0.6202  1
]