data_[Th12Zr8Sc16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  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 [9.8399]
_cell_length_b [10.9934]
_cell_length_c [8.9518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th3(ZrSc2)2]
_chemical_formula_sum '[Th12 Zr8 Sc16]'
_cell_volume [951.5013]
_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
[
  Th  Th0  8  0.1660  0.1279  0.7518  1
  Th  Th1  4  0.0000  0.3787  0.2500  1
  Zr  Zr2  8  0.1102  0.3730  0.9171  1
  Sc  Sc3  8  0.0581  0.1276  0.0819  1
  Sc  Sc4  8  0.2189  0.3786  0.5831  1
]