data_[Ca2Zn8Cd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.0639]
_cell_length_b [10.0639]
_cell_length_c [5.3287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca(ZnCd2)4]
_chemical_formula_sum '[Ca2 Zn8 Cd16]'
_cell_volume [539.6970]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  8  0.2500  0.2500  0.2500  1.0
  Cd  Cd2  8  0.0000  0.2132  0.5000  1.0
  Cd  Cd3  8  0.0000  0.3488  0.0000  1.0
]