data_[Ti16H4C6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3666]
_cell_length_b [6.1123]
_cell_length_c [5.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8H2C3]
_chemical_formula_sum '[Ti16 H4 C6]'
_cell_volume [317.5807]
_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  8  0.1210  0.2460  0.7519  1.0
  Ti  Ti1  4  0.1179  0.0000  0.2480  1.0
  Ti  Ti2  4  0.1188  0.5000  0.2422  1.0
  H  H3  4  0.1858  0.5000  0.6228  1.0
  C  C4  4  0.0000  0.2502  0.0000  1.0
  C  C5  2  0.0000  0.0000  0.5000  1.0
]