data_ClF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.14
_cell_angle_alpha   131.25
_cell_angle_beta   131.25
_cell_angle_gamma   71.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ClF3
_chemical_formula_sum   'Cl1 F3'
_cell_volume   39.32
_cell_formula_units_Z   1
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  0.0  0.0  0.36  1.0
  F  F1  1  0.71  0.0  0.68  1.0
  F  F2  1  0.0  0.71  0.68  1.0
  F  F3  1  0.0  0.0  0.0  1.0

data_ClF3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   125.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ClF3
_chemical_formula_sum   'Cl2 F6'
_cell_volume   78.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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  0.14  0.5  0.64  1.0
  F  F1  4  0.17  0.15  0.03  1.0
  F  F2  2  0.0  0.0  0.0  1.0

Cl F F F
Cl F F F 0 3 o o o 1 3 + o + 2 3 o + + 