data_[Ti8H2N6]
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 [Pmmn]
_cell_length_a [4.2447]
_cell_length_b [6.8275]
_cell_length_c [6.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ti4HN3]
_chemical_formula_sum '[Ti8 H2 N6]'
_cell_volume [176.7851]
_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  0.0000  0.2436  0.6663  1
  Ti  Ti1  2  0.0000  0.0000  0.1747  1
  Ti  Ti2  2  0.0000  0.5000  0.1540  1
  H  H3  2  0.0000  0.0000  0.8443  1
  N  N4  4  0.0000  0.2570  0.3393  1
  N  N5  2  0.0000  0.5000  0.8267  1
]