data_ClF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.63
_cell_length_c   27.34
_cell_angle_alpha   90.0
_cell_angle_beta   120.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ClF
_chemical_formula_sum   'Cl2 F2'
_cell_volume   313.78
_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
  Cl  Cl0  1  0.74  0.01  0.03  1.0
  Cl  Cl1  1  0.26  0.51  0.1  1.0
  F  F2  1  0.36  0.28  0.98  1.0
  F  F3  1  0.64  0.78  0.16  1.0

Cl Cl F F 0 2 o o - 1 3 o o o 
data_ClF
_symmetry_space_group_name_H-M   P2_1
_cell_length_a   3.65
_cell_length_b   3.63
_cell_length_c   23.68
_cell_angle_alpha   90.0
_cell_angle_beta   92.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   4
_chemical_formula_structural   ClF
_chemical_formula_sum   'Cl2 F2'
_cell_volume   313.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, y+1/2, -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
  Cl  Cl0  2  0.38  0.99  0.54  1.0
  F  F1  2  0.21  0.72  0.59  1.0
