data_[Tb1Ce2Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.2635]
_cell_length_b [5.2677]
_cell_length_c [23.0605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Tb(CeSc6)2]
_chemical_formula_sum '[Tb1 Ce2 Sc12]'
_cell_volume [396.4437]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1
  Ce  Ce1  2  0.5000  0.5000  0.2723  1
  Sc  Sc2  2  0.0000  0.0000  0.2021  1
  Sc  Sc3  2  0.0000  0.0000  0.3317  1
  Sc  Sc4  2  0.0000  0.5000  0.1316  1
  Sc  Sc5  2  0.0000  0.5000  0.4176  1
  Sc  Sc6  2  0.5000  0.0000  0.0832  1
  Sc  Sc7  2  0.5000  0.0000  0.4401  1
]