data_[Mg3Cd9I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5763]
_cell_length_b [8.5763]
_cell_length_c [22.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgCd3I8]
_chemical_formula_sum '[Mg3 Cd9 I24]'
_cell_volume [1452.1161]
_cell_formula_units_Z [3]
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
[
  Mg  Mg0  3  0.0000  0.0000  0.0000  1
  Cd  Cd1  9  0.0000  0.5000  0.0000  1
  I  I2  18  0.0086  0.5043  0.7418  1
  I  I3  6  0.0000  0.0000  0.2572  1
]