data_[Tb6Er6Th18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5081]
_cell_length_b [8.5081]
_cell_length_c [16.3875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TbErTh3]
_chemical_formula_sum '[Tb6 Er6 Th18]'
_cell_volume [1027.3229]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.4103  1
  Er  Er1  6  0.0000  0.0000  0.0935  1
  Th  Th2  18  0.0208  0.7661  0.7415  1
]