data_[H16C16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [6.2341]
_cell_length_b [11.0348]
_cell_length_c [5.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HC]
_chemical_formula_sum '[H16 C16]'
_cell_volume [335.5883]
_cell_formula_units_Z [16]
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
[
  H  H0  8  0.1261  0.4202  0.8557  1
  H  H1  8  0.1599  0.1950  0.7212  1
  C  C2  8  0.0903  0.1087  0.6251  1
  C  C3  4  0.1168  0.5000  0.9784  1
  C  C4  4  0.1839  0.0000  0.7553  1
]