data_CdI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   83.88
_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   'Cd12 I24'
_cell_volume   1334.97
_cell_formula_units_Z   12
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  0.75  1.0
  Cd  Cd1  1  0.0  0.48  0.73  1.0
  Cd  Cd2  1  0.0  0.0  0.73  1.0
  Cd  Cd3  1  0.0  0.0  0.72  1.0
  Cd  Cd4  1  0.0  0.48  0.7  1.0
  Cd  Cd5  1  0.0  0.0  0.7  1.0
  Cd  Cd6  1  0.0  0.0  0.69  1.0
  Cd  Cd7  1  0.0  0.0  0.68  1.0
  Cd  Cd8  1  0.0  0.48  0.67  1.0
  Cd  Cd9  1  0.0  0.0  0.66  1.0
  Cd  Cd10  1  0.0  0.0  0.65  1.0
  Cd  Cd11  1  0.0  0.0  0.64  1.0
  I  I12  1  0.0  0.48  0.02  1.0
  I  I13  1  0.14  0.24  0.48  1.0
  I  I14  1  0.0  0.0  0.01  1.0
  I  I15  1  0.14  0.24  0.47  1.0
  I  I16  1  0.0  0.48  1.0  1.0
  I  I17  1  0.14  0.24  0.46  1.0
  I  I18  1  0.0  0.48  0.99  1.0
  I  I19  1  0.14  0.24  0.45  1.0
  I  I20  1  0.0  0.0  0.98  1.0
  I  I21  1  0.14  0.24  0.44  1.0
  I  I22  1  0.0  0.48  0.97  1.0
  I  I23  1  0.14  0.24  0.43  1.0
  I  I24  1  0.0  0.48  0.96  1.0
  I  I25  1  0.14  0.24  0.42  1.0
  I  I26  1  0.0  0.48  0.95  1.0
  I  I27  1  0.14  0.24  0.41  1.0
  I  I28  1  0.0  0.0  0.94  1.0
  I  I29  1  0.14  0.24  0.4  1.0
  I  I30  1  0.0  0.48  0.93  1.0
  I  I31  1  0.14  0.24  0.39  1.0
  I  I32  1  0.0  0.48  0.92  1.0
  I  I33  1  0.14  0.24  0.38  1.0
  I  I34  1  0.0  0.48  0.91  1.0
  I  I35  1  0.14  0.24  0.37  1.0

data_CdI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   83.88
_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   'Cd12 I24'
_cell_volume   1334.97
_cell_formula_units_Z   12
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  0.64  1.0
  Cd  Cd1  1  0.0  0.0  0.65  1.0
  Cd  Cd2  1  0.0  0.0  0.66  1.0
  Cd  Cd3  1  0.0  0.0  0.68  1.0
  Cd  Cd4  1  0.0  0.0  0.69  1.0
  Cd  Cd5  1  0.0  0.0  0.7  1.0
  Cd  Cd6  1  0.0  0.0  0.72  1.0
  Cd  Cd7  1  0.0  0.0  0.73  1.0
  Cd  Cd8  1  0.0  0.0  0.75  1.0
  Cd  Cd9  1  0.0  0.48  0.67  1.0
  Cd  Cd10  1  0.0  0.48  0.7  1.0
  Cd  Cd11  1  0.0  0.48  0.73  1.0
  I  I12  1  0.0  0.0  0.01  1.0
  I  I13  1  0.0  0.0  0.94  1.0
  I  I14  1  0.0  0.0  0.98  1.0
  I  I15  1  0.0  0.48  0.02  1.0
  I  I16  1  0.0  0.48  0.91  1.0
  I  I17  1  0.0  0.48  0.92  1.0
  I  I18  1  0.0  0.48  0.93  1.0
  I  I19  1  0.0  0.48  0.95  1.0
  I  I20  1  0.0  0.48  0.96  1.0
  I  I21  1  0.0  0.48  0.97  1.0
  I  I22  1  0.0  0.48  0.99  1.0
  I  I23  1  0.0  0.48  1.0  1.0
  I  I24  1  0.14  0.24  0.37  1.0
  I  I25  1  0.14  0.24  0.38  1.0
  I  I26  1  0.14  0.24  0.39  1.0
  I  I27  1  0.14  0.24  0.4  1.0
  I  I28  1  0.14  0.24  0.41  1.0
  I  I29  1  0.14  0.24  0.42  1.0
  I  I30  1  0.14  0.24  0.43  1.0
  I  I31  1  0.14  0.24  0.44  1.0
  I  I32  1  0.14  0.24  0.45  1.0
  I  I33  1  0.14  0.24  0.46  1.0
  I  I34  1  0.14  0.24  0.47  1.0
  I  I35  1  0.14  0.24  0.48  1.0

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