data_[Cd12In20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.8389]
_cell_length_b [11.8389]
_cell_length_c [6.1099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cd3In5]
_chemical_formula_sum '[Cd12 In20]'
_cell_volume [856.3573]
_cell_formula_units_Z [4]
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  8  0.1791  0.3209  0.0000  1.0
  Cd  Cd1  4  0.0000  0.0000  0.2500  1.0
  In  In2  16  0.0673  0.2327  0.5000  1.0
  In  In3  4  0.0000  0.5000  0.2500  1.0
]