data_CdI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   67.42
_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   'Cd9 I18'
_cell_volume   1096.09
_cell_formula_units_Z   9
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  1.0  0.5  0.31  1.0
  Cd  Cd1  1  0.17  0.25  0.34  1.0
  Cd  Cd2  1  1.0  0.5  0.82  1.0
  Cd  Cd3  1  1.0  0.5  0.8  1.0
  Cd  Cd4  1  0.0  0.0  0.33  1.0
  Cd  Cd5  1  0.0  0.0  0.88  1.0
  Cd  Cd6  1  1.0  0.5  0.36  1.0
  Cd  Cd7  1  0.0  0.0  0.84  1.0
  Cd  Cd8  1  0.0  0.0  0.86  1.0
  I  I9  1  1.0  0.5  0.13  1.0
  I  I10  1  1.0  0.5  0.6  1.0
  I  I11  1  1.0  0.5  0.11  1.0
  I  I12  1  0.17  0.25  0.58  1.0
  I  I13  1  0.17  0.25  0.6  1.0
  I  I14  1  0.17  0.25  0.05  1.0
  I  I15  1  0.0  0.0  0.07  1.0
  I  I16  1  0.0  0.0  0.58  1.0
  I  I17  1  0.17  0.25  0.53  1.0
  I  I18  1  0.0  0.0  0.64  1.0
  I  I19  1  1.0  0.5  0.15  1.0
  I  I20  1  0.17  0.25  0.09  1.0
  I  I21  1  0.0  0.0  0.07  1.0
  I  I22  1  1.0  0.5  0.62  1.0
  I  I23  1  0.17  0.25  0.04  1.0
  I  I24  1  0.0  0.0  0.09  1.0
  I  I25  1  0.17  0.25  0.57  1.0
  I  I26  1  0.17  0.25  0.55  1.0

data_CdI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   67.42
_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   'Cd9 I18'
_cell_volume   1096.09
_cell_formula_units_Z   9
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  0.33  1.0
  Cd  Cd1  1  0.0  0.0  0.84  1.0
  Cd  Cd2  1  0.0  0.0  0.86  1.0
  Cd  Cd3  1  0.0  0.0  0.88  1.0
  Cd  Cd4  1  0.17  0.25  0.34  1.0
  Cd  Cd5  1  1.0  0.5  0.31  1.0
  Cd  Cd6  1  1.0  0.5  0.36  1.0
  Cd  Cd7  1  1.0  0.5  0.8  1.0
  Cd  Cd8  1  1.0  0.5  0.82  1.0
  I  I9  1  0.0  0.0  0.07  1.0
  I  I10  1  0.0  0.0  0.07  1.0
  I  I11  1  0.0  0.0  0.09  1.0
  I  I12  1  0.0  0.0  0.58  1.0
  I  I13  1  0.0  0.0  0.64  1.0
  I  I14  1  0.17  0.25  0.04  1.0
  I  I15  1  0.17  0.25  0.05  1.0
  I  I16  1  0.17  0.25  0.09  1.0
  I  I17  1  0.17  0.25  0.53  1.0
  I  I18  1  0.17  0.25  0.55  1.0
  I  I19  1  0.17  0.25  0.57  1.0
  I  I20  1  0.17  0.25  0.58  1.0
  I  I21  1  0.17  0.25  0.6  1.0
  I  I22  1  1.0  0.5  0.11  1.0
  I  I23  1  1.0  0.5  0.13  1.0
  I  I24  1  1.0  0.5  0.15  1.0
  I  I25  1  1.0  0.5  0.6  1.0
  I  I26  1  1.0  0.5  0.62  1.0
