data_[Ti8H4N2]
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 [5.8625]
_cell_length_b [8.9092]
_cell_length_c [2.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4H2N]
_chemical_formula_sum '[Ti8 H4 N2]'
_cell_volume [154.0646]
_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  0.2367  0.0000  1
  Ti  Ti1  4  0.2436  0.0000  0.5546  1
  H  H2  4  0.0000  0.3743  0.5000  1
  N  N3  2  0.0000  0.0000  0.0000  1
]