data_[C2Cl6F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [17.9154]
_cell_length_b [5.4990]
_cell_length_c [9.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CCl3F]
_chemical_formula_sum '[C2 Cl6 F2]'
_cell_volume [914.2143]
_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  0.0000  0.3296  1
  Cl  Cl1  4  0.4186  0.0000  0.2439  1
  Cl  Cl2  2  0.5000  0.0000  0.8555  1
  F  F3  2  0.5000  0.0000  0.4702  1
]