data_[Ti6H2N2]
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 [Pmm2]
_cell_length_a [2.9381]
_cell_length_b [8.0016]
_cell_length_c [4.7995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ti3HN]
_chemical_formula_sum '[Ti6 H2 N2]'
_cell_volume [112.8335]
_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  2  0.5000  0.1685  0.2370  1.0
  Ti  Ti1  2  0.5000  0.3341  0.7230  1.0
  Ti  Ti2  1  0.0000  0.0000  0.7884  1.0
  Ti  Ti3  1  0.0000  0.5000  0.1935  1.0
  H  H4  1  0.0000  0.5000  0.6058  1.0
  H  H5  1  0.5000  0.0000  0.5285  1.0
  N  N6  2  0.0000  0.2512  0.9819  1.0
]