data_KICl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   14.03
_cell_length_c   13.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KICl4
_chemical_formula_sum   'K4 I4 Cl16'
_cell_volume   799.75
_cell_formula_units_Z   4
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  K20  1  0.34  0.17  0.14  1.0
  K  K21  1  0.49  0.15  0.32  1.0
  K  K22  1  0.77  0.87  0.61  1.0
  K  K23  1  0.92  0.86  0.79  1.0
  I  I16  1  0.66  0.03  0.11  1.0
  I  I17  1  0.02  0.02  0.29  1.0
  I  I18  1  0.24  0.01  0.64  1.0
  I  I19  1  0.6  0.99  0.82  1.0
  Cl  Cl0  1  0.75  0.27  0.01  1.0
  Cl  Cl1  1  0.91  0.26  0.92  1.0
  Cl  Cl2  1  0.51  0.21  0.14  1.0
  Cl  Cl3  1  0.66  0.33  0.92  1.0
  Cl  Cl4  1  0.02  0.34  0.47  1.0
  Cl  Cl5  1  0.32  0.19  0.33  1.0
  Cl  Cl6  1  0.77  0.27  0.48  1.0
  Cl  Cl7  1  0.09  0.28  0.45  1.0
  Cl  Cl8  1  0.18  0.75  0.48  1.0
  Cl  Cl9  1  0.49  0.76  0.45  1.0
  Cl  Cl10  1  0.94  0.83  0.6  1.0
  Cl  Cl11  1  0.24  0.69  0.46  1.0
  Cl  Cl12  1  0.6  0.7  0.01  1.0
  Cl  Cl13  1  0.75  0.82  0.79  1.0
  Cl  Cl14  1  0.35  0.77  0.01  1.0
  Cl  Cl15  1  0.51  0.76  0.92  1.0

data_KICl4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.41
_cell_length_b   12.99
_cell_length_c   14.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KICl4
_chemical_formula_sum   'K4 I4 Cl16'
_cell_volume   799.75
_cell_formula_units_Z   4
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  0.46  0.68  0.15  1.0
  K  K1  2  0.5  0.86  0.14  1.0
  I  I2  2  0.07  0.18  0.99  1.0
  I  I3  2  0.11  0.64  0.02  1.0
  Cl  Cl4  2  0.03  0.99  0.27  1.0
  Cl  Cl5  2  0.07  0.45  0.75  1.0
  Cl  Cl6  2  0.07  0.54  0.69  1.0
  Cl  Cl7  2  0.11  0.01  0.33  1.0
  Cl  Cl8  2  0.29  0.67  0.19  1.0
  Cl  Cl9  2  0.33  0.55  0.76  1.0
  Cl  Cl10  2  0.33  0.14  0.82  1.0
  Cl  Cl11  2  0.37  0.01  0.26  1.0

K K K K I I I I Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl