data_KI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KI3
_chemical_formula_sum   'K2 I6'
_cell_volume   351.74
_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  0.52  0.03  0.13  1.0
  K  K7  1  0.0  0.07  0.04  1.0
  I  I0  1  0.0  0.04  0.13  1.0
  I  I1  1  0.76  0.08  0.13  1.0
  I  I2  1  0.24  0.08  0.13  1.0
  I  I3  1  0.52  0.06  0.04  1.0
  I  I4  1  0.28  0.02  0.04  1.0
  I  I5  1  0.77  0.02  0.04  1.0

data_KI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KI3
_chemical_formula_sum   'K2 I6'
_cell_volume   351.74
_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  0.26  0.98  0.04  1.0
  I  I1  2  0.02  0.97  0.96  1.0
  I  I2  2  0.26  0.01  0.96  1.0
  I  I3  2  0.49  0.03  0.04  1.0

K K I I I I I I
K K I I I I I I 0 5 o o o 1 2 o o o 3 7 o o o 4 6 o o o 