data_[Ti12H4C2N6]
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 [C2/m]
_cell_length_a [13.1271]
_cell_length_b [3.0212]
_cell_length_c [6.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6H2CN3]
_chemical_formula_sum '[Ti12 H4 C2 N6]'
_cell_volume [232.2133]
_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  0.0049  0.0000  0.7549  1
  Ti  Ti1  4  0.1637  0.5000  0.5909  1
  Ti  Ti2  4  0.1668  0.5000  0.0688  1
  H  H3  4  0.1688  0.0000  0.3375  1
  C  C4  2  0.0000  0.5000  0.0000  1
  N  N5  4  0.1666  0.0000  0.8310  1
  N  N6  2  0.0000  0.5000  0.5000  1
]