data_[Ti1H8N2F6]
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
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9527]
_cell_length_b [5.9527]
_cell_length_c [5.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TiH8(NF3)2]
_chemical_formula_sum '[Ti1 H8 N2 F6]'
_cell_volume [166.2004]
_cell_formula_units_Z [1]
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  1.0
  H  H1  6  0.1428  0.5714  0.7394  1.0
  H  H2  2  0.3333  0.6667  0.9893  1.0
  N  N3  2  0.3333  0.6667  0.7989  1.0
  F  F4  6  0.1513  0.3025  0.1995  1.0
]