data_[H6Cl3F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [4.1882]
_cell_length_b [4.1882]
_cell_length_c [12.2353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [H2ClF]
_chemical_formula_sum '[H6 Cl3 F3]'
_cell_volume [185.8635]
_cell_formula_units_Z [3]
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  6  0.0083  0.1133  0.0948  1
  Cl  Cl1  3  0.0000  0.7072  0.3333  1
  F  F2  3  0.0000  0.8028  0.8333  1
]