data_ZnI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnI3
_chemical_formula_sum   'Zn2 I6'
_cell_volume   271.03
_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
  Zn  Zn6  1  0.0  0.13  0.99  1.0
  Zn  Zn7  1  0.45  0.57  0.97  1.0
  I  I0  1  0.0  0.03  0.97  1.0
  I  I1  1  0.82  0.18  0.97  1.0
  I  I2  1  0.18  0.18  0.97  1.0
  I  I3  1  0.45  0.67  0.99  1.0
  I  I4  1  0.63  0.52  0.99  1.0
  I  I5  1  0.27  0.52  0.99  1.0

data_ZnI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.96
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZnI3
_chemical_formula_sum   'Zn2 I6'
_cell_volume   271.03
_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
  Zn  Zn0  2  0.49  0.22  0.22  1.0
  I  I1  2  0.49  0.6  0.83  1.0
  I  I2  2  0.49  0.78  0.68  1.0
  I  I3  2  0.49  0.96  0.83  1.0

Zn Zn I I I I I I
Zn Zn I I I I I I 0 2 o o o 0 3 - o o 0 4 o o o 1 5 o o o 1 6 o o o 1 7 o o o 2 4 o o o 5 7 o o o 