data_[Sc3Cd6Ni27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8172]
_cell_length_b [4.8172]
_cell_length_c [23.7634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScCd2Ni9]
_chemical_formula_sum '[Sc3 Cd6 Ni27]'
_cell_volume [477.5568]
_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
[
  Sc  Sc0  3  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  6  0.0000  0.0000  0.1421  1.0
  Ni  Ni2  18  0.0014  0.5007  0.9177  1.0
  Ni  Ni3  6  0.0000  0.0000  0.3337  1.0
  Ni  Ni4  3  -0.0000  -0.0000  0.5000  1.0
]