data_[Tb2Sc2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6496]
_cell_length_b [11.5495]
_cell_length_c [6.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TbScCl6]
_chemical_formula_sum '[Tb2 Sc2 Cl12]'
_cell_volume [460.7476]
_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
[
  Tb  Tb0  2  0.0000  0.1656  0.0000  1
  Sc  Sc1  2  0.0000  0.8341  0.0000  1
  Cl  Cl2  4  0.2222  0.9908  0.2412  1
  Cl  Cl3  4  0.2294  0.8261  0.7633  1
  Cl  Cl4  4  0.2449  0.6833  0.2392  1
]