data_[Ti12H4N6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2346]
_cell_length_b [9.0640]
_cell_length_c [5.1118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6H2N3]
_chemical_formula_sum '[Ti12 H4 N6]'
_cell_volume [228.0623]
_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  0.2458  0.1663  0.2365  1
  Ti  Ti1  4  0.2444  0.5000  0.2343  1
  H  H2  4  0.0000  0.1665  0.5000  1
  N  N3  4  0.0000  0.3331  0.0000  1
  N  N4  2  0.0000  0.0000  0.0000  1
]