data_[Li6Ti2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [6.7069]
_cell_length_b [7.2640]
_cell_length_c [12.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3TiBr6]
_chemical_formula_sum '[Li6 Ti2 Br12]'
_cell_volume [503.1323]
_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
[
  Li  Li0  4  0.3608  0.1070  0.8371  1.0
  Li  Li1  2  0.5000  0.0000  0.5000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0965  0.2085  0.4223  1.0
  Br  Br4  4  0.2646  0.6859  0.4382  1.0
  Br  Br5  4  0.3705  0.0578  0.2341  1.0
]