data_[Ti4H1C2N1]
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 [P2/m]
_cell_length_a [5.2142]
_cell_length_b [3.0555]
_cell_length_c [5.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti4HC2N]
_chemical_formula_sum '[Ti4 H1 C2 N1]'
_cell_volume [79.4167]
_cell_formula_units_Z [1]
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  0.2583  0.5000  0.2451  1.0
  Ti  Ti1  2  0.2608  0.0000  0.7656  1.0
  H  H2  1  0.0000  0.5000  0.5000  1.0
  C  C3  1  0.5000  0.0000  0.5000  1.0
  C  C4  1  0.5000  0.5000  0.0000  1.0
  N  N5  1  0.0000  0.0000  0.0000  1.0
]