data_[Ti2Br2F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3601]
_cell_length_b [5.2058]
_cell_length_c [7.0832]
_cell_angle_alpha [81.8973]
_cell_angle_beta [80.5570]
_cell_angle_gamma [89.9584]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiBrF]
_chemical_formula_sum '[Ti2 Br2 F2]'
_cell_volume [120.9682]
_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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  1  0.5000  0.5000  0.0000  1
  Br  Br2  2  0.0945  0.6996  0.7266  1
  F  F3  2  0.4471  0.8229  0.1541  1
]