data_[Th6Sc51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4516]
_cell_length_b [10.4516]
_cell_length_c [15.9759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Sc17]
_chemical_formula_sum '[Th6 Sc51]'
_cell_volume [1511.3308]
_cell_formula_units_Z [3]
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
[
  Th  Th0  6  0.0000  0.0000  0.3364  1
  Sc  Sc1  18  0.0000  0.2985  0.0000  1
  Sc  Sc2  18  0.0093  0.5047  0.1417  1
  Sc  Sc3  9  0.0000  0.5000  0.5000  1
  Sc  Sc4  6  0.0000  0.0000  0.1011  1
]