data_[Sc12Cd3Ga6Cu3]
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
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7664]
_cell_length_b [4.7664]
_cell_length_c [23.3276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc4CdGa2Cu]
_chemical_formula_sum '[Sc12 Cd3 Ga6 Cu3]'
_cell_volume [458.9611]
_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  6  0.0000  0.0000  0.1300  1.0
  Sc  Sc1  6  0.0000  0.0000  0.3811  1.0
  Cd  Cd2  3  0.0000  0.0000  0.0000  1.0
  Ga  Ga3  6  0.0000  0.0000  0.2522  1.0
  Cu  Cu4  3  -0.0000  -0.0000  0.5000  1.0
]