data_[Nd2Er20Th8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.6147]
_cell_length_b [9.6147]
_cell_length_c [10.7374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Nd(Er5Th2)2]
_chemical_formula_sum '[Nd2 Er20 Th8]'
_cell_volume [992.5921]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.0000  1
  Er  Er1  16  0.1159  0.2125  0.3430  1
  Er  Er2  4  0.0000  0.5000  0.2500  1
  Th  Th3  8  0.0658  0.3387  0.0000  1
]