data_[Ce4Zr4Sc20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9291]
_cell_length_b [21.2310]
_cell_length_c [6.4296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CeZrSc5]
_chemical_formula_sum '[Ce4 Zr4 Sc20]'
_cell_volume [725.8158]
_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  0.3740  0.7500  1
  Zr  Zr1  4  0.0000  0.3463  0.2500  1
  Sc  Sc2  8  0.0034  0.2224  0.4946  1
  Sc  Sc3  8  0.2487  0.0296  0.4906  1
  Sc  Sc4  4  0.0000  0.0972  0.7500  1
]