data_KCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.79
_cell_length_b   15.79
_cell_length_c   15.79
_cell_angle_alpha   165.73
_cell_angle_beta   165.73
_cell_angle_gamma   20.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCl3
_chemical_formula_sum   'K2 Cl6'
_cell_volume   239.35
_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
  K  K6  1  0.0  0.0  0.79  1.0
  K  K7  1  0.0  0.0  0.3  1.0
  Cl  Cl0  1  0.0  0.96  0.0  1.0
  Cl  Cl1  1  0.96  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.96  0.77  1.0
  Cl  Cl3  1  0.96  0.0  0.77  1.0
  Cl  Cl4  1  0.0  0.0  0.69  1.0
  Cl  Cl5  1  0.0  0.0  0.4  1.0

data_KCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   15.79
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCl3
_chemical_formula_sum   'K4 Cl12'
_cell_volume   478.69
_cell_formula_units_Z   4
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
  K  K0  2  0.0  0.0  0.21  1.0
  K  K1  2  0.0  0.0  0.7  1.0
  Cl  Cl2  4  0.48  0.48  0.19  1.0
  Cl  Cl3  4  0.48  0.48  0.96  1.0
  Cl  Cl4  2  0.0  0.0  0.31  1.0
  Cl  Cl5  2  0.0  0.0  0.6  1.0

K K Cl Cl Cl Cl Cl Cl
K K Cl Cl Cl Cl Cl Cl 0 5 - o o 0 4 o - o 0 6 o o o 1 7 o o o 2 3 - + o 4 5 - + o 4 6 o + o 5 6 + o o 