data_[Ti16H8C6N2]
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
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3951]
_cell_length_b [6.1363]
_cell_length_c [5.8986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8H4C3N]
_chemical_formula_sum '[Ti16 H8 C6 N2]'
_cell_volume [316.6735]
_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  8  0.0090  0.2481  0.7492  1.0
  Ti  Ti1  4  0.2391  0.0000  0.7470  1.0
  Ti  Ti2  4  0.2408  0.5000  0.7486  1.0
  H  H3  4  0.2500  0.2500  0.5000  1.0
  H  H4  2  0.0000  0.0000  0.0000  1.0
  H  H5  2  0.0000  0.5000  0.0000  1.0
  C  C6  4  0.2500  0.2500  0.0000  1.0
  C  C7  2  0.0000  0.5000  0.5000  1.0
  N  N8  2  0.0000  0.0000  0.5000  1.0
]