data_CdI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   103.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdI2
_chemical_formula_sum   'Cd14 I28'
_cell_volume   1684.32
_cell_formula_units_Z   14
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
  Cd  Cd0  1  0.0  0.0  0.9  1.0
  Cd  Cd1  1  0.0  0.51  0.58  1.0
  Cd  Cd2  1  0.0  0.0  0.63  1.0
  Cd  Cd3  1  0.0  0.51  0.79  1.0
  Cd  Cd4  1  0.0  0.0  0.21  1.0
  Cd  Cd5  1  0.17  0.25  0.53  1.0
  Cd  Cd6  1  0.0  0.0  0.16  1.0
  Cd  Cd7  1  0.0  0.51  0.32  1.0
  Cd  Cd8  1  0.0  0.51  0.84  1.0
  Cd  Cd9  1  0.0  0.51  0.06  1.0
  Cd  Cd10  1  0.0  0.0  0.42  1.0
  Cd  Cd11  1  0.0  0.0  0.68  1.0
  Cd  Cd12  1  0.17  0.25  0.26  1.0
  Cd  Cd13  1  0.0  0.0  0.95  1.0
  I  I14  1  0.17  0.25  0.91  1.0
  I  I15  1  0.17  0.25  0.43  1.0
  I  I16  1  0.17  0.25  0.22  1.0
  I  I17  1  0.0  0.0  0.31  1.0
  I  I18  1  0.0  0.51  0.41  1.0
  I  I19  1  0.17  0.25  0.48  1.0
  I  I20  1  0.0  0.0  0.78  1.0
  I  I21  1  0.0  0.51  0.63  1.0
  I  I22  1  0.0  0.51  0.15  1.0
  I  I23  1  0.0  0.51  0.94  1.0
  I  I24  1  0.0  0.51  0.99  1.0
  I  I25  1  0.0  0.51  0.36  1.0
  I  I26  1  0.0  0.0  0.05  1.0
  I  I27  1  0.0  0.51  0.68  1.0
  I  I28  1  0.17  0.25  0.85  1.0
  I  I29  1  0.17  0.25  0.06  1.0
  I  I30  1  0.17  0.25  0.96  1.0
  I  I31  1  0.17  0.25  0.12  1.0
  I  I32  1  0.17  0.25  0.17  1.0
  I  I33  1  0.17  0.25  0.59  1.0
  I  I34  1  0.0  0.0  0.54  1.0
  I  I35  1  0.0  0.51  0.89  1.0
  I  I36  1  0.0  0.0  0.57  1.0
  I  I37  1  0.17  0.25  0.7  1.0
  I  I38  1  0.0  0.51  0.26  1.0
  I  I39  1  0.0  0.0  0.8  1.0
  I  I40  1  0.17  0.25  0.33  1.0
  I  I41  1  0.0  0.0  0.52  1.0

data_CdI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   103.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdI2
_chemical_formula_sum   'Cd14 I28'
_cell_volume   1684.32
_cell_formula_units_Z   14
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
  Cd  Cd0  1  0.0  0.0  0.16  1.0
  Cd  Cd1  1  0.0  0.0  0.21  1.0
  Cd  Cd2  1  0.0  0.0  0.42  1.0
  Cd  Cd3  1  0.0  0.0  0.63  1.0
  Cd  Cd4  1  0.0  0.0  0.68  1.0
  Cd  Cd5  1  0.0  0.0  0.9  1.0
  Cd  Cd6  1  0.0  0.0  0.95  1.0
  Cd  Cd7  1  0.0  0.51  0.06  1.0
  Cd  Cd8  1  0.0  0.51  0.32  1.0
  Cd  Cd9  1  0.0  0.51  0.58  1.0
  Cd  Cd10  1  0.0  0.51  0.79  1.0
  Cd  Cd11  1  0.0  0.51  0.84  1.0
  Cd  Cd12  1  0.17  0.25  0.26  1.0
  Cd  Cd13  1  0.17  0.25  0.53  1.0
  I  I14  1  0.0  0.0  0.05  1.0
  I  I15  1  0.0  0.0  0.31  1.0
  I  I16  1  0.0  0.0  0.52  1.0
  I  I17  1  0.0  0.0  0.54  1.0
  I  I18  1  0.0  0.0  0.57  1.0
  I  I19  1  0.0  0.0  0.78  1.0
  I  I20  1  0.0  0.0  0.8  1.0
  I  I21  1  0.0  0.51  0.15  1.0
  I  I22  1  0.0  0.51  0.26  1.0
  I  I23  1  0.0  0.51  0.36  1.0
  I  I24  1  0.0  0.51  0.41  1.0
  I  I25  1  0.0  0.51  0.63  1.0
  I  I26  1  0.0  0.51  0.68  1.0
  I  I27  1  0.0  0.51  0.89  1.0
  I  I28  1  0.0  0.51  0.94  1.0
  I  I29  1  0.0  0.51  0.99  1.0
  I  I30  1  0.17  0.25  0.06  1.0
  I  I31  1  0.17  0.25  0.12  1.0
  I  I32  1  0.17  0.25  0.17  1.0
  I  I33  1  0.17  0.25  0.22  1.0
  I  I34  1  0.17  0.25  0.33  1.0
  I  I35  1  0.17  0.25  0.43  1.0
  I  I36  1  0.17  0.25  0.48  1.0
  I  I37  1  0.17  0.25  0.59  1.0
  I  I38  1  0.17  0.25  0.7  1.0
  I  I39  1  0.17  0.25  0.85  1.0
  I  I40  1  0.17  0.25  0.91  1.0
  I  I41  1  0.17  0.25  0.96  1.0

Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd I I I I I I I I I I I I I I I I I I I I I I I I I I I I
Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd I I I I I I I I I I I I I I I I I I I I I I I I I I I I 0 14 o o o 0 35 o - o 0 35 o o o 1 33 o o o 1 36 o o o 1 36 o + o 2 21 o o o 2 21 o - o 3 20 o + o 3 20 o o o 3 39 o + o 3 39 o o o 4 16 o o o 5 41 o o o 5 34 o o o 5 19 o o o 6 32 o o o 6 22 o - o 6 22 o o o 6 31 o o o 7 40 o o o 7 17 o o o 7 17 o + o 7 25 o o o 8 28 o o o 9 29 o o o 9 26 o o o 9 26 o + o 10 15 o o o 10 18 o - o 10 18 o o o 11 37 o o o 11 27 o - o 11 27 o o o 12 38 o o o 13 30 o o o 13 23 o - o 13 23 o o o 13 24 o - o 13 24 o o o 14 35 o o o 15 18 o o o 17 40 o o o 18 25 o o o 19 41 o o o 19 19 + + o 19 19 o + o 19 19 + o o 20 39 o o o 22 32 o o o 22 31 o o o 22 31 o + o 22 31 - o o 23 30 o o o 24 30 - o o 24 30 o + o 24 30 o o o 24 24 + + o 24 24 o + o 24 24 + o o 25 40 - o o 25 40 o + o 25 40 o o o 25 25 + + o 25 25 o + o 25 25 + o o 26 29 o o o 27 37 o o o 31 31 + + o 31 31 o + o 31 31 + o o 33 36 o o o 