data_[Ti8H2C2]
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_1/c]
_cell_length_a [6.0236]
_cell_length_b [4.9416]
_cell_length_c [5.9112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti4HC]
_chemical_formula_sum '[Ti8 H2 C2]'
_cell_volume [153.7030]
_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  0.1652  0.7327  0.3317  1.0
  Ti  Ti1  4  0.3458  0.2461  0.6721  1.0
  H  H2  2  0.0000  0.0000  0.0000  1.0
  C  C3  2  0.5000  0.0000  0.0000  1.0
]