data_[Tm4Th4Sc8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0999]
_cell_length_b [5.7357]
_cell_length_c [7.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TmThSc2]
_chemical_formula_sum '[Tm4 Th4 Sc8]'
_cell_volume [445.9887]
_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
[
  Tm  Tm0  4  0.1145  0.1712  0.0692  1
  Th  Th1  4  0.1319  0.6741  0.8180  1
  Sc  Sc2  4  0.1157  0.1778  0.5673  1
  Sc  Sc3  4  0.1274  0.6698  0.3186  1
]