data_[Zr3Cd6Cu27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cd  1.6900  1.5500  1.0900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9826]
_cell_length_b [4.9826]
_cell_length_c [24.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrCd2Cu9]
_chemical_formula_sum '[Zr3 Cd6 Cu27]'
_cell_volume [521.3509]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  6  0.0000  0.0000  0.1417  1.0
  Cu  Cu2  18  0.0022  0.5011  0.9169  1.0
  Cu  Cu3  6  0.0000  0.0000  0.3335  1.0
  Cu  Cu4  3  -0.0000  -0.0000  0.5000  1.0
]