data_KCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCl3
_chemical_formula_sum   'K2 Cl6'
_cell_volume   315.02
_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  0.1  0.76  0.22  1.0
  K  K7  1  0.1  0.24  0.65  1.0
  Cl  Cl0  1  0.1  0.26  0.65  1.0
  Cl  Cl1  1  0.1  0.74  0.22  1.0
  Cl  Cl2  1  0.79  0.07  0.65  1.0
  Cl  Cl3  1  0.41  0.93  0.22  1.0
  Cl  Cl4  1  0.41  0.07  0.65  1.0
  Cl  Cl5  1  0.79  0.93  0.22  1.0

data_KCl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.87
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   102.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KCl3
_chemical_formula_sum   'K2 Cl6'
_cell_volume   315.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  K0  2  0.22  0.0  0.24  1.0
  Cl  Cl1  2  0.22  0.0  0.26  1.0
  Cl  Cl2  2  0.22  0.31  0.07  1.0
  Cl  Cl3  2  0.22  0.69  0.07  1.0

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