data_[Ti4H4C4]
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 [Cm]
_cell_length_a [8.1533]
_cell_length_b [2.6792]
_cell_length_c [4.5144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiHC]
_chemical_formula_sum '[Ti4 H4 C4]'
_cell_volume [98.2638]
_cell_formula_units_Z [4]
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  0.1937  0.5000  0.0565  1
  Ti  Ti1  2  0.3733  0.0000  0.5665  1
  H  H2  2  0.3536  0.0000  0.9888  1
  H  H3  2  0.3966  0.5000  0.2753  1
  C  C4  2  0.0877  0.0000  0.6917  1
  C  C5  2  0.1432  0.5000  0.5504  1
]