data_[Ce2Y6Sc16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.2211]
_cell_length_b [8.2211]
_cell_length_c [10.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [CeY3Sc8]
_chemical_formula_sum '[Ce2 Y6 Sc16]'
_cell_volume [713.2555]
_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
[
  Ce  Ce0  2  0.0000  0.0000  0.0000  1
  Y  Y1  4  0.0000  0.5000  0.2500  1
  Y  Y2  2  0.0000  0.0000  0.5000  1
  Sc  Sc3  8  0.1244  0.8756  0.7678  1
  Sc  Sc4  8  0.2261  0.2261  0.9633  1
]