data_[Ce2Th6Sc12]
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 [Cm]
_cell_length_a [17.8746]
_cell_length_b [5.4228]
_cell_length_c [5.7763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ce(ThSc2)3]
_chemical_formula_sum '[Ce2 Th6 Sc12]'
_cell_volume [559.7155]
_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  0.1425  0.5000  0.8985  1
  Th  Th1  2  0.0491  0.0000  0.0220  1
  Th  Th2  2  0.2553  0.5000  0.5091  1
  Th  Th3  2  0.3532  0.0000  0.3739  1
  Sc  Sc4  2  0.0407  0.5000  0.3813  1
  Sc  Sc5  2  0.1444  0.0000  0.4975  1
  Sc  Sc6  2  0.2550  0.0000  0.9003  1
  Sc  Sc7  2  0.3601  0.5000  0.0186  1
  Sc  Sc8  2  0.4459  0.0000  0.8712  1
  Sc  Sc9  2  0.4543  0.5000  0.5276  1
]