data_[Cd8Cu16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0086]
_cell_length_b [5.0086]
_cell_length_c [16.1699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CdCu2]
_chemical_formula_sum '[Cd8 Cu16]'
_cell_volume [351.2992]
_cell_formula_units_Z [8]
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  4  0.0000  0.0000  0.0940  1
  Cd  Cd1  4  0.3333  0.6667  0.6562  1
  Cu  Cu2  6  0.0000  0.5000  0.0000  1
  Cu  Cu3  6  0.1645  0.3291  0.2500  1
  Cu  Cu4  4  0.3333  0.6667  0.1253  1
]