data_[Ti4Br4F4]
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 [C2/m]
_cell_length_a [11.3377]
_cell_length_b [5.3118]
_cell_length_c [4.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiBrF]
_chemical_formula_sum '[Ti4 Br4 F4]'
_cell_volume [243.6038]
_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  0.1044  0.5000  0.8800  1
  Br  Br1  4  0.1483  0.0000  0.8890  1
  F  F2  4  0.0907  0.5000  0.3692  1
]