data_[Th2Sc8Sb10]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2453]
_cell_length_b [6.0682]
_cell_length_c [21.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ThSc4Sb5]
_chemical_formula_sum '[Th2 Sc8 Sb10]'
_cell_volume [543.1213]
_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  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.0000  0.2063  1
  Sc  Sc2  4  0.0000  0.0000  0.3990  1
  Sb  Sb3  4  0.0000  0.5000  0.1980  1
  Sb  Sb4  4  0.0000  0.5000  0.3902  1
  Sb  Sb5  2  0.0000  0.5000  0.0000  1
]