data_[H2C6]
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 [P2_1/m]
_cell_length_a [3.8554]
_cell_length_b [2.4673]
_cell_length_c [8.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HC3]
_chemical_formula_sum '[H2 C6]'
_cell_volume [77.9529]
_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
[
  H  H0  2  0.2418  0.7500  0.9166  1
  C  C1  2  0.3236  0.7500  0.7895  1
  C  C2  2  0.3751  0.2500  0.7102  1
  C  C3  2  0.4848  0.2500  0.5412  1
]