data_[H12C4Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.7652]
_cell_length_b [5.2900]
_cell_length_c [7.8750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H3CCl]
_chemical_formula_sum '[H12 C4 Cl4]'
_cell_volume [281.8328]
_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
[
  H  H0  8  0.1333  0.3474  0.5005  1.0
  H  H1  4  0.0000  0.4385  0.8648  1.0
  C  C2  4  0.0000  0.3741  0.4237  1.0
  Cl  Cl3  4  0.0000  0.1412  0.2583  1.0
]