data_[Tb4Th4Sc16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.5812]
_cell_length_b [18.4342]
_cell_length_c [5.3129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbThSc4]
_chemical_formula_sum '[Tb4 Th4 Sc16]'
_cell_volume [644.5602]
_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
[
  Tb  Tb0  4  0.0000  0.3746  0.2500  1
  Th  Th1  4  0.0000  0.1258  0.7500  1
  Sc  Sc2  8  0.2496  0.0418  0.2500  1
  Sc  Sc3  8  0.2496  0.7087  0.2500  1
]