data_[Ce4Th2Sc8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.1611]
_cell_length_b [24.2448]
_cell_length_c [5.3318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ce2ThSc4]
_chemical_formula_sum '[Ce4 Th2 Sc8]'
_cell_volume [408.6277]
_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  4  0.0000  0.2004  0.5000  1
  Th  Th1  2  0.0000  0.5000  0.0000  1
  Sc  Sc2  4  0.0000  0.1186  0.0000  1
  Sc  Sc3  4  0.0000  0.4251  0.5000  1
]