data_[Ce4Sc16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2621]
_cell_length_b [6.4876]
_cell_length_c [8.0223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeSc4]
_chemical_formula_sum '[Ce4 Sc16]'
_cell_volume [506.2033]
_cell_formula_units_Z [4]
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  4  0.0000  0.2095  0.0000  1.0
  Sc  Sc1  8  0.1007  0.2475  0.4026  1.0
  Sc  Sc2  4  0.1884  0.5000  0.7735  1.0
  Sc  Sc3  4  0.1994  0.0000  0.7765  1.0
]