data_[Ti8H6C2]
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 [P2/c]
_cell_length_a [5.1409]
_cell_length_b [6.0067]
_cell_length_c [5.2894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ti4H3C]
_chemical_formula_sum '[Ti8 H6 C2]'
_cell_volume [153.3621]
_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  0.2378  0.1229  0.4971  1
  Ti  Ti1  4  0.2583  0.3770  0.0027  1
  H  H2  2  0.0000  0.3724  0.2500  1
  H  H3  2  0.5000  0.1221  0.2500  1
  H  H4  2  0.5000  0.3736  0.7500  1
  C  C5  2  0.0000  0.1322  0.7500  1
]