data_[Th6Sc10]
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 [Cmmm]
_cell_length_a [9.1739]
_cell_length_b [9.7020]
_cell_length_c [4.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Th3Sc5]
_chemical_formula_sum '[Th6 Sc10]'
_cell_volume [436.4111]
_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
[
  Th  Th0  4  0.0000  0.2438  0.5000  1
  Th  Th1  2  0.0000  0.5000  0.0000  1
  Sc  Sc2  4  0.2477  0.5000  0.5000  1
  Sc  Sc3  4  0.2500  0.2500  0.0000  1
  Sc  Sc4  2  0.0000  0.0000  0.0000  1
]