data_[Ti4B2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0755]
_cell_length_b [5.4679]
_cell_length_c [4.0698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2BF8]
_chemical_formula_sum '[Ti4 B2 F16]'
_cell_volume [282.1136]
_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  4  0.2451  0.5000  0.0089  1
  B  B1  2  0.0000  0.0000  0.0000  1
  F  F2  8  0.1269  0.2375  0.9081  1
  F  F3  4  0.0505  0.0000  0.3068  1
  F  F4  4  0.2387  0.5000  0.5001  1
]