data_[Sc6Cd22]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6529]
_cell_length_b [11.0079]
_cell_length_c [12.2553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3Cd11]
_chemical_formula_sum '[Sc6 Cd22]'
_cell_volume [627.6955]
_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
[
  Sc  Sc0  4  0.0000  0.0000  0.2786  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Cd  Cd2  8  0.0000  0.2766  0.1533  1
  Cd  Cd3  8  0.0000  0.3756  0.3721  1
  Cd  Cd4  4  0.0000  0.1529  0.5000  1
  Cd  Cd5  2  0.0000  0.5000  0.0000  1
]