data_[C2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [17.9030]
_cell_length_b [6.3228]
_cell_length_c [7.1595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CCl3]
_chemical_formula_sum '[C2 Cl6]'
_cell_volume [810.4360]
_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
[
  C  C0  2  0.5000  0.3228  0.9564  1
  Cl  Cl1  4  0.4189  0.1749  0.9557  1
  Cl  Cl2  2  0.5000  0.4571  0.3172  1
]